FAIRMol

NMT-TY0555

ID 515

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (31)
2D structure

SMILES: Nc1ccc(S(=O)(=O)Nc2c(N)nc(N)[nH]c2=O)cc1

Formula: C10H12N6O3S | MW: 296.312

LogP: -0.6827000000000001 | TPSA: 169.98

HBA/HBD: 7/5 | RotB: 3

InChIKey: XFCFYTYZCWNQFL-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Sulfonamide Clear highlight

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×5 Gatekeeper aromatic Ionizable base ×3

Functional group

Primary amine ×3 Sulfonamide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.465170-
DOCK_BASE_INTER_RANK-1.423330-
DOCK_BASE_INTER_RANK-1.304210-
DOCK_BASE_INTER_RANK-1.414600-
DOCK_BASE_INTER_RANK-1.472430-
DOCK_BASE_INTER_RANK-1.472710-
DOCK_BASE_INTER_RANK-1.554440-
DOCK_BASE_INTER_RANK-1.199310-
DOCK_BASE_INTER_RANK-1.200720-
DOCK_BASE_INTER_RANK-1.576380-
DOCK_BASE_INTER_RANK-1.586140-
DOCK_BASE_INTER_RANK-1.282630-
DOCK_BASE_INTER_RANK-1.302030-
DOCK_BASE_INTER_RANK-1.264160-
DOCK_BASE_INTER_RANK-1.248720-
DOCK_BASE_INTER_RANK-1.296820-
DOCK_BASE_INTER_RANK-1.357050-
DOCK_BASE_INTER_RANK-1.381360-
DOCK_BASE_INTER_RANK-1.443920-
DOCK_BASE_INTER_RANK-1.395570-
DOCK_BASE_INTER_RANK-1.099720-
DOCK_BASE_INTER_RANK-1.341980-
DOCK_BASE_INTER_RANK-1.292460-
DOCK_BASE_INTER_RANK-1.358380-
DOCK_BASE_INTER_RANK-1.326470-
DOCK_BASE_INTER_RANK-0.962258-
DOCK_BASE_INTER_RANK-0.942708-
DOCK_BASE_INTER_RANK-1.216000-
DOCK_BASE_INTER_RANK-1.246420-
DOCK_BASE_INTER_RANK-1.656620-
DOCK_BASE_INTER_RANK-1.634430-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.894302-
DOCK_FINAL_RANK3.086476-
DOCK_FINAL_RANK1.519988-
DOCK_FINAL_RANK3.717796-
DOCK_FINAL_RANK1.134283-
DOCK_FINAL_RANK1.140796-
DOCK_FINAL_RANK2.604134-
DOCK_FINAL_RANK2.079304-
DOCK_FINAL_RANK2.272686-
DOCK_FINAL_RANK1.425854-
DOCK_FINAL_RANK1.436856-
DOCK_FINAL_RANK2.021378-
DOCK_FINAL_RANK3.464293-
DOCK_FINAL_RANK3.724783-
DOCK_FINAL_RANK2.890186-
DOCK_FINAL_RANK3.218709-
DOCK_FINAL_RANK3.782904-
DOCK_FINAL_RANK4.010694-
DOCK_FINAL_RANK2.995557-
DOCK_FINAL_RANK4.299065-
DOCK_FINAL_RANK1.892944-
DOCK_FINAL_RANK2.618228-
DOCK_FINAL_RANK3.676360-
DOCK_FINAL_RANK3.256047-
DOCK_FINAL_RANK3.456088-
DOCK_FINAL_RANK2.719858-
DOCK_FINAL_RANK3.792999-
DOCK_FINAL_RANK2.639582-
DOCK_FINAL_RANK3.199248-
DOCK_FINAL_RANK4.359762-
DOCK_FINAL_RANK4.532558-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA481-
DOCK_IFP::A:ALA481-
DOCK_IFP::A:ALA491-
DOCK_IFP::A:ALA491-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1271-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS701-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2161-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY411-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU931-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET821-
DOCK_IFP::A:MET821-
DOCK_IFP::A:MET981-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1801-
DOCK_IFP::A:PHE1801-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER991-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR2171-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR861-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1361-
DOCK_IFP::A:VAL1361-
DOCK_IFP::A:VAL1361-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP481-
DOCK_IFP::B:ASP481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER741-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL471-
DOCK_IFP::B:VAL471-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL881-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:ARG2871-
DOCK_IFP::D:ARG2871-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.655440-
DOCK_MAX_CLASH_OVERLAP0.655360-
DOCK_MAX_CLASH_OVERLAP0.655421-
DOCK_MAX_CLASH_OVERLAP0.649708-
DOCK_MAX_CLASH_OVERLAP0.686348-
DOCK_MAX_CLASH_OVERLAP0.698365-
DOCK_MAX_CLASH_OVERLAP0.659862-
DOCK_MAX_CLASH_OVERLAP0.655302-
DOCK_MAX_CLASH_OVERLAP0.655333-
DOCK_MAX_CLASH_OVERLAP0.715599-
DOCK_MAX_CLASH_OVERLAP0.745835-
DOCK_MAX_CLASH_OVERLAP0.649618-
DOCK_MAX_CLASH_OVERLAP0.659984-
DOCK_MAX_CLASH_OVERLAP0.655307-
DOCK_MAX_CLASH_OVERLAP0.649715-
DOCK_MAX_CLASH_OVERLAP0.662283-
DOCK_MAX_CLASH_OVERLAP0.655392-
DOCK_MAX_CLASH_OVERLAP0.655346-
DOCK_MAX_CLASH_OVERLAP0.649739-
DOCK_MAX_CLASH_OVERLAP0.649740-
DOCK_MAX_CLASH_OVERLAP0.649704-
DOCK_MAX_CLASH_OVERLAP0.659950-
DOCK_MAX_CLASH_OVERLAP0.659879-
DOCK_MAX_CLASH_OVERLAP0.662289-
DOCK_MAX_CLASH_OVERLAP0.662333-
DOCK_MAX_CLASH_OVERLAP0.662312-
DOCK_MAX_CLASH_OVERLAP0.662200-
DOCK_MAX_CLASH_OVERLAP0.649639-
DOCK_MAX_CLASH_OVERLAP0.662320-
DOCK_MAX_CLASH_OVERLAP0.649717-
DOCK_MAX_CLASH_OVERLAP0.649783-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK2.855181-
DOCK_PRE_RANK3.050053-
DOCK_PRE_RANK1.488019-
DOCK_PRE_RANK3.673269-
DOCK_PRE_RANK1.080053-
DOCK_PRE_RANK1.086299-
DOCK_PRE_RANK2.561980-
DOCK_PRE_RANK2.050294-
DOCK_PRE_RANK2.243853-
DOCK_PRE_RANK1.388092-
DOCK_PRE_RANK1.397586-
DOCK_PRE_RANK1.976121-
DOCK_PRE_RANK3.426274-
DOCK_PRE_RANK3.694465-
DOCK_PRE_RANK2.856214-
DOCK_PRE_RANK3.179102-
DOCK_PRE_RANK3.738208-
DOCK_PRE_RANK3.964159-
DOCK_PRE_RANK2.942287-
DOCK_PRE_RANK4.228413-
DOCK_PRE_RANK1.847274-
DOCK_PRE_RANK2.581198-
DOCK_PRE_RANK3.630460-
DOCK_PRE_RANK3.213197-
DOCK_PRE_RANK3.413369-
DOCK_PRE_RANK2.679417-
DOCK_PRE_RANK3.765443-
DOCK_PRE_RANK2.575379-
DOCK_PRE_RANK3.160225-
DOCK_PRE_RANK4.318618-
DOCK_PRE_RANK4.499180-
DOCK_PRIMARY_POSE_ID346-
DOCK_PRIMARY_POSE_ID1018-
DOCK_PRIMARY_POSE_ID1688-
DOCK_PRIMARY_POSE_ID2341-
DOCK_PRIMARY_POSE_ID2965-
DOCK_PRIMARY_POSE_ID3674-
DOCK_PRIMARY_POSE_ID4357-
DOCK_PRIMARY_POSE_ID5672-
DOCK_PRIMARY_POSE_ID6337-
DOCK_PRIMARY_POSE_ID7059-
DOCK_PRIMARY_POSE_ID7693-
DOCK_PRIMARY_POSE_ID8356-
DOCK_PRIMARY_POSE_ID9133-
DOCK_PRIMARY_POSE_ID9892-
DOCK_PRIMARY_POSE_ID10534-
DOCK_PRIMARY_POSE_ID13209-
DOCK_PRIMARY_POSE_ID13857-
DOCK_PRIMARY_POSE_ID14512-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE135;A:PHE180;A:PHE32;A:PHE35;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL136;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE135;A:PHE180;A:PHE32;A:PHE35;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL136;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE135;A:PHE32;A:PHE35;A:THR137;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL136;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:PRO187;A:SER227;A:THR184;A:TYR191;A:TYR194;A:TYR283;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:MET82;A:NDP301;A:PHE58;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:MET82;A:NDP301;A:PHE58;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE182;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:THR180;B:THR83;B:TRP47;B:VAL156;B:VAL49-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE182;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:THR180;B:THR83;B:TRP47;B:VAL156;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASP127;A:GLN124;A:HIS144;A:ILE126;A:LEU93;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLY216;A:GLY39;A:GLY41;A:HIS144;A:ILE126;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:SER218;A:THR217;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:ASP48;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49;B:VAL47-
DOCK_RESIDUE_CONTACTSA:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:ASP48;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49;B:VAL47-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASP332;A:ASP88;A:CYS70;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE196;A:PRO275;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:PRO338;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:LEU399;A:MET400;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER464;A:SER470;A:THR463-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:LEU399;A:MET400;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER464;A:SER470;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:SER99;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA48;A:ALA49;A:ALA70;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU39;A:LYS127;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ALA48;A:ALA49;A:ALA70;A:ASN41;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU39;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
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DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT16-
DOCK_TARGETT20-
DOCK_TARGETT20-
DOCK_TARGETT21-
DOCK_TARGETT21-
DOCK_TARGETT22-
DOCK_TARGETT22-
EXACT_MASS296.069159244Da
FORMULAC10H12N6O3S-
HBA7-
HBD5-
LOGP-0.6827000000000001-
MOL_WEIGHT296.312g/mol
QED_SCORE0.46667863659259695-
ROTATABLE_BONDS3-
TPSA169.98A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T04 T04 selection_import_t04 2
native pose available
 1.1342832901296953 -28.1213 13 0.68 - Best pose
T07 T07 selection_import_t07 2
native pose available
 1.425854450107728 -29.017 14 0.74 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.5199875327590986 -24.1616 11 0.52 - Best pose
T14 T14 selection_import_t14 1
native pose available
 1.8929444358902847 -20.59 6 0.40 - Best pose
T09 T09 selection_import_t09 2
native pose available
 2.0213778030470935 -24.1424 11 0.52 - Best pose
T06 T06 selection_import_t06 2
native pose available
 2.07930378903586 -21.6886 16 0.76 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.604134178216891 -29.5672 13 0.76 - Best pose
T15 T15 selection_import_t15 2
native pose available
 2.618228131873109 -25.4179 10 0.77 - Best pose
T21 T21 selection_import_t21 2
native pose available
 2.6395815071657873 -22.6881 14 1.00 - Best pose
T20 T20 selection_import_t20 2
native pose available
 2.719858307570968 -19.339 6 0.75 - Best pose
T11 T11 selection_import_t11 2
native pose available
 2.890185804928903 -23.3539 8 0.44 - Best pose
T01 T01 selection_import_t01 2
native pose available
 2.894301988851109 -27.278 15 0.71 - Best pose
T13 T13 selection_import_t13 2
native pose available
 2.9955573621189955 -27.8137 15 0.79 - Best pose
T16 T16 selection_import_t16 2
native pose available
 3.2560466957189305 -25.6607 7 0.58 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.717795610400825 -26.5109 10 0.50 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.724783035797209 -21.7498 12 0.71 - Best pose
T12 T12 selection_import_t12 2
native pose available
 3.7829044977730146 -25.1409 14 0.88 - Best pose
T22 T22 selection_import_t22 2
native pose available
 4.359761779337785 -30.294 12 0.57 - Best pose
T04 — T04 2 poses · report selection_import_t04
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
291 1.1342832901296953 -1.47243 -28.1213 7 13 13 0.68 0.83 0.80 0.80 - no geometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 36.8 Open pose
308 1.1407956598243199 -1.47271 -28.0966 7 13 13 0.68 0.83 0.80 0.80 - no geometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 36.9 Open pose
T07 — T07 2 poses · report selection_import_t07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
287 1.425854450107728 -1.57638 -29.017 10 15 14 0.74 0.83 0.80 0.80 - no geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 28.3 Open pose
294 1.4368563653499584 -1.58614 -29.0417 10 15 14 0.74 0.83 0.80 0.80 - no geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 29.2 Open pose
T02 — T02 1 poses · report selection_import_t02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
340 1.5199875327590986 -1.30421 -24.1616 12 16 11 0.52 0.40 0.40 0.40 - no geometry warning; 6 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 24.8 Open pose
T14 — T14 1 poses · report selection_import_t14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
325 1.8929444358902847 -1.09972 -20.59 10 11 6 0.40 0.17 0.40 0.40 - no geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.6 Open pose
T09 — T09 2 poses · report selection_import_t09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
264 2.0213778030470935 -1.28263 -24.1424 8 15 11 0.52 0.14 0.33 0.33 - no geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.4 Open pose
254 3.4642926757389616 -1.30203 -24.5606 9 15 11 0.52 0.14 0.33 0.33 - no geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 28.5 Open pose
T06 — T06 2 poses · report selection_import_t06
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
272 2.07930378903586 -1.19931 -21.6886 10 17 16 0.76 0.80 1.00 1.00 - no geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 22.9 Open pose
288 2.272686469792997 -1.20072 -21.8379 10 17 16 0.76 0.80 1.00 1.00 - no geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 22.8 Open pose
T05 — T05 1 poses · report selection_import_t05
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
255 2.604134178216891 -1.55444 -29.5672 11 18 13 0.76 0.43 0.50 0.60 - no geometry warning; 6 clashes; 2 protein clashes; 2 cofactor-context clashes; high strain Δ 30.8 Open pose
T15 — T15 2 poses · report selection_import_t15
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
395 2.618228131873109 -1.34198 -25.4179 10 16 10 0.77 - - - - no geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 27.9 Open pose
406 3.67636034041161 -1.29246 -24.4616 10 16 10 0.77 - - - - no geometry warning; 6 clashes; 3 protein clashes; high strain Δ 32.7 Open pose
T21 — T21 2 poses · report selection_import_t21
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
307 2.6395815071657873 -1.216 -22.6881 12 17 14 1.00 0.33 0.44 0.50 - no geometry warning; 7 clashes; 2 protein clashes; high strain Δ 41.3 Open pose
299 3.1992481359795537 -1.24642 -23.7166 13 17 13 0.93 0.50 0.56 0.62 - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 29.0 Open pose
T20 — T20 2 poses · report selection_import_t20
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
324 2.719858307570968 -0.962258 -19.339 7 11 6 0.75 1.00 1.00 1.00 - no geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 29.8 Open pose
330 3.7929991462566486 -0.942708 -18.8834 6 11 6 0.75 0.50 1.00 1.00 - no geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 21.9 Open pose
T11 — T11 2 poses · report selection_import_t11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
272 2.890185804928903 -1.24872 -23.3539 7 15 8 0.44 0.20 0.20 0.25 - no geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 26.1 Open pose
285 3.2187089349618714 -1.29682 -23.427 10 17 8 0.44 0.20 0.20 0.25 - no geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 29.4 Open pose
T01 — T01 2 poses · report selection_import_t01
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
354 2.894301988851109 -1.46517 -27.278 13 19 15 0.71 0.60 0.60 0.60 - no geometry warning; 8 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 29.1 Open pose
346 3.086475756889026 -1.42333 -26.6003 13 19 15 0.71 0.60 0.60 0.60 - no geometry warning; 8 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 27.5 Open pose
T13 — T13 2 poses · report selection_import_t13
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
248 2.9955573621189955 -1.44392 -27.8137 14 18 15 0.79 0.33 0.43 0.43 - no geometry warning; 7 clashes; 2 protein clashes; high strain Δ 36.4 Open pose
226 4.299065349056032 -1.39557 -26.9943 14 15 13 0.68 0.44 0.43 0.43 - no geometry warning; 7 clashes; 3 protein clashes; high strain Δ 44.1 Open pose
T16 — T16 2 poses · report selection_import_t16
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
379 3.2560466957189305 -1.35838 -25.6607 9 16 7 0.58 - - - - no geometry warning; 6 clashes; 3 protein clashes; high strain Δ 31.1 Open pose
369 3.4560880962334983 -1.32647 -25.5936 9 16 7 0.58 - - - - no geometry warning; 6 clashes; 3 protein clashes; high strain Δ 31.1 Open pose
T03 — T03 1 poses · report selection_import_t03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
333 3.717795610400825 -1.4146 -26.5109 10 14 10 0.50 0.57 0.80 0.80 - no geometry warning; 8 clashes; 3 protein clashes; high strain Δ 32.0 Open pose
T10 — T10 1 poses · report selection_import_t10
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
241 3.724783035797209 -1.26416 -21.7498 15 13 12 0.71 0.38 0.36 0.45 - no geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 23.8 Open pose
T12 — T12 2 poses · report selection_import_t12
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
251 3.7829044977730146 -1.35705 -25.1409 11 19 14 0.88 0.25 0.40 0.50 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 32.1 Open pose
241 4.010694369049239 -1.38136 -25.2742 11 19 14 0.88 0.25 0.40 0.50 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 33.0 Open pose
T22 — T22 2 poses · report selection_import_t22
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
257 4.359761779337785 -1.65662 -30.294 16 22 12 0.57 0.27 0.27 0.36 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 30.2 Open pose
274 4.532558280468934 -1.63443 -31.073 16 21 11 0.52 0.20 0.18 0.18 - no geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 25.7 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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