FAIRMol

KB_chagas_191

ID 2290

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (13)
2D structure

SMILES: COc1ccc(NS(=O)(=O)c2cc(-c3cc(C)n[nH]3)ccc2C)cc1OC

Formula: C19H21N3O4S | MW: 387.4610000000001

LogP: 3.511540000000002 | TPSA: 93.31

HBA/HBD: 5/2 | RotB: 6

InChIKey: CXXODBUXOBNGPY-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Catechol Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×2

Functional group

Sulfonamide Aryl ether ×2 Ether ×2

Ring system

Benzene ×2 Pyrazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.115370-
DOCK_BASE_INTER_RANK-0.856296-
DOCK_BASE_INTER_RANK-0.868266-
DOCK_BASE_INTER_RANK-0.860322-
DOCK_BASE_INTER_RANK-0.869886-
DOCK_BASE_INTER_RANK-1.180700-
DOCK_BASE_INTER_RANK-0.973711-
DOCK_BASE_INTER_RANK-0.964684-
DOCK_BASE_INTER_RANK-0.988207-
DOCK_BASE_INTER_RANK-0.976064-
DOCK_BASE_INTER_RANK-0.943196-
DOCK_BASE_INTER_RANK-0.850058-
DOCK_BASE_INTER_RANK-0.787852-
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_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK3.999032-
DOCK_FINAL_RANK0.897835-
DOCK_FINAL_RANK1.724364-
DOCK_FINAL_RANK1.756104-
DOCK_FINAL_RANK51.823979-
DOCK_FINAL_RANK1.357888-
DOCK_FINAL_RANK3.342215-
DOCK_FINAL_RANK3.344872-
DOCK_FINAL_RANK3.421092-
DOCK_FINAL_RANK53.498034-
DOCK_FINAL_RANK3.510818-
DOCK_FINAL_RANK4.234950-
DOCK_FINAL_RANK2.148374-
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_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:ALA341-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER871-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR861-
DOCK_IFP::A:THR861-
DOCK_IFP::A:THR861-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL881-
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_MAX_CLASH_OVERLAP0.620661-
DOCK_MAX_CLASH_OVERLAP0.633947-
DOCK_MAX_CLASH_OVERLAP0.629077-
DOCK_MAX_CLASH_OVERLAP0.624725-
DOCK_MAX_CLASH_OVERLAP0.622419-
DOCK_MAX_CLASH_OVERLAP0.622472-
DOCK_MAX_CLASH_OVERLAP0.620694-
DOCK_MAX_CLASH_OVERLAP0.620703-
DOCK_MAX_CLASH_OVERLAP0.620346-
DOCK_MAX_CLASH_OVERLAP0.620397-
DOCK_MAX_CLASH_OVERLAP0.621889-
DOCK_MAX_CLASH_OVERLAP0.620322-
DOCK_MAX_CLASH_OVERLAP0.622477-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.977865-
DOCK_PRE_RANK0.862363-
DOCK_PRE_RANK1.688511-
DOCK_PRE_RANK1.720815-
DOCK_PRE_RANK1.823979-
DOCK_PRE_RANK1.328117-
DOCK_PRE_RANK3.321949-
DOCK_PRE_RANK3.324418-
DOCK_PRE_RANK3.393589-
DOCK_PRE_RANK3.498034-
DOCK_PRE_RANK3.483527-
DOCK_PRE_RANK4.208736-
DOCK_PRE_RANK2.112131-
DOCK_PRIMARY_POSE_ID2836-
DOCK_PRIMARY_POSE_ID3548-
DOCK_PRIMARY_POSE_ID4211-
DOCK_PRIMARY_POSE_ID8927-
DOCK_PRIMARY_POSE_ID10171-
DOCK_PRIMARY_POSE_ID11693-
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_t05-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR114;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:LYS220;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:GLY240;A:LEU339;A:LYS51;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:GLY240;A:LEU339;A:LYS51;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:GLY240;A:LEU339;A:LYS51;A:MET386;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:GLY240;A:LEU339;A:LYS51;A:MET386;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA90;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:PRO212;A:PRO213;A:SER86;A:SER87;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1cccc(-c2ccn[nH]2)c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1cccc(-c2cc[nH]n2)c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1cccc(-c2cc[nH]n2)c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1cccc(-c2cc[nH]n2)c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1cccc(-c2cc[nH]n2)c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1cccc(-c2cc[nH]n2)c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1cccc(-c2ccn[nH]2)c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1cccc(-c2ccn[nH]2)c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1cccc(-c2ccn[nH]2)c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1cccc(-c2ccn[nH]2)c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1cccc(-c2cc[nH]n2)c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1cccc(-c2ccn[nH]2)c1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1cccc(-c2cc[nH]n2)c1-
DOCK_SCORE-28.114600-
DOCK_SCORE-18.632500-
DOCK_SCORE-19.382000-
DOCK_SCORE-19.333100-
DOCK_SCORE-18.918200-
DOCK_SCORE-25.892400-
DOCK_SCORE-26.107300-
DOCK_SCORE-25.870900-
DOCK_SCORE-26.090400-
DOCK_SCORE-25.969900-
DOCK_SCORE-24.507300-
DOCK_SCORE-20.743400-
DOCK_SCORE-18.412100-
DOCK_SCORE_INTER-30.115000-
DOCK_SCORE_INTER-23.120000-
DOCK_SCORE_INTER-23.443200-
DOCK_SCORE_INTER-23.228700-
DOCK_SCORE_INTER-23.486900-
DOCK_SCORE_INTER-31.879000-
DOCK_SCORE_INTER-26.290200-
DOCK_SCORE_INTER-26.046500-
DOCK_SCORE_INTER-26.681600-
DOCK_SCORE_INTER-26.353700-
DOCK_SCORE_INTER-25.466300-
DOCK_SCORE_INTER-22.951600-
DOCK_SCORE_INTER-21.272000-
DOCK_SCORE_INTER_KCAL-7.192847-
DOCK_SCORE_INTER_KCAL-5.522120-
DOCK_SCORE_INTER_KCAL-5.599315-
DOCK_SCORE_INTER_KCAL-5.548082-
DOCK_SCORE_INTER_KCAL-5.609752-
DOCK_SCORE_INTER_KCAL-7.614172-
DOCK_SCORE_INTER_KCAL-6.279309-
DOCK_SCORE_INTER_KCAL-6.221102-
DOCK_SCORE_INTER_KCAL-6.372793-
DOCK_SCORE_INTER_KCAL-6.294476-
DOCK_SCORE_INTER_KCAL-6.082524-
DOCK_SCORE_INTER_KCAL-5.481898-
DOCK_SCORE_INTER_KCAL-5.080732-
DOCK_SCORE_INTER_NORM-1.115370-
DOCK_SCORE_INTER_NORM-0.856296-
DOCK_SCORE_INTER_NORM-0.868266-
DOCK_SCORE_INTER_NORM-0.860322-
DOCK_SCORE_INTER_NORM-0.869886-
DOCK_SCORE_INTER_NORM-1.180700-
DOCK_SCORE_INTER_NORM-0.973711-
DOCK_SCORE_INTER_NORM-0.964684-
DOCK_SCORE_INTER_NORM-0.988207-
DOCK_SCORE_INTER_NORM-0.976064-
DOCK_SCORE_INTER_NORM-0.943196-
DOCK_SCORE_INTER_NORM-0.850058-
DOCK_SCORE_INTER_NORM-0.787852-
DOCK_SCORE_INTRA2.000420-
DOCK_SCORE_INTRA3.984620-
DOCK_SCORE_INTRA3.646170-
DOCK_SCORE_INTRA3.472430-
DOCK_SCORE_INTRA4.117570-
DOCK_SCORE_INTRA5.986570-
DOCK_SCORE_INTRA0.182906-
DOCK_SCORE_INTRA0.175579-
DOCK_SCORE_INTRA0.591156-
DOCK_SCORE_INTRA0.383869-
DOCK_SCORE_INTRA0.959021-
DOCK_SCORE_INTRA2.208130-
DOCK_SCORE_INTRA2.859920-
DOCK_SCORE_INTRA_KCAL0.477792-
DOCK_SCORE_INTRA_KCAL0.951711-
DOCK_SCORE_INTRA_KCAL0.870873-
DOCK_SCORE_INTRA_KCAL0.829376-
DOCK_SCORE_INTRA_KCAL0.983465-
DOCK_SCORE_INTRA_KCAL1.429868-
DOCK_SCORE_INTRA_KCAL0.043686-
DOCK_SCORE_INTRA_KCAL0.041936-
DOCK_SCORE_INTRA_KCAL0.141195-
DOCK_SCORE_INTRA_KCAL0.091686-
DOCK_SCORE_INTRA_KCAL0.229058-
DOCK_SCORE_INTRA_KCAL0.527403-
DOCK_SCORE_INTRA_KCAL0.683080-
DOCK_SCORE_INTRA_NORM0.074090-
DOCK_SCORE_INTRA_NORM0.147579-
DOCK_SCORE_INTRA_NORM0.135043-
DOCK_SCORE_INTRA_NORM0.128608-
DOCK_SCORE_INTRA_NORM0.152503-
DOCK_SCORE_INTRA_NORM0.221725-
DOCK_SCORE_INTRA_NORM0.006774-
DOCK_SCORE_INTRA_NORM0.006503-
DOCK_SCORE_INTRA_NORM0.021895-
DOCK_SCORE_INTRA_NORM0.014217-
DOCK_SCORE_INTRA_NORM0.035519-
DOCK_SCORE_INTRA_NORM0.081783-
DOCK_SCORE_INTRA_NORM0.105923-
DOCK_SCORE_KCAL-6.715060-
DOCK_SCORE_KCAL-4.450298-
DOCK_SCORE_KCAL-4.629313-
DOCK_SCORE_KCAL-4.617634-
DOCK_SCORE_KCAL-4.518536-
DOCK_SCORE_KCAL-6.184296-
DOCK_SCORE_KCAL-6.235624-
DOCK_SCORE_KCAL-6.179161-
DOCK_SCORE_KCAL-6.231588-
DOCK_SCORE_KCAL-6.202807-
DOCK_SCORE_KCAL-5.853471-
DOCK_SCORE_KCAL-4.954478-
DOCK_SCORE_KCAL-4.397656-
DOCK_SCORE_NORM-1.041280-
DOCK_SCORE_NORM-0.690094-
DOCK_SCORE_NORM-0.717851-
DOCK_SCORE_NORM-0.716040-
DOCK_SCORE_NORM-0.700674-
DOCK_SCORE_NORM-0.958979-
DOCK_SCORE_NORM-0.966936-
DOCK_SCORE_NORM-0.958181-
DOCK_SCORE_NORM-0.966312-
DOCK_SCORE_NORM-0.961847-
DOCK_SCORE_NORM-0.907677-
DOCK_SCORE_NORM-0.768275-
DOCK_SCORE_NORM-0.681929-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.502828-
DOCK_SCORE_RESTR0.415044-
DOCK_SCORE_RESTR0.423183-
DOCK_SCORE_RESTR0.451143-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.018623-
DOCK_SCORE_RESTR_NORM0.015372-
DOCK_SCORE_RESTR_NORM0.015673-
DOCK_SCORE_RESTR_NORM0.016709-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H21N3O4S-
DOCK_SOURCE_FORMULAC19H21N3O4S-
DOCK_SOURCE_FORMULAC19H21N3O4S-
DOCK_SOURCE_FORMULAC19H21N3O4S-
DOCK_SOURCE_FORMULAC19H21N3O4S-
DOCK_SOURCE_FORMULAC19H21N3O4S-
DOCK_SOURCE_FORMULAC19H21N3O4S-
DOCK_SOURCE_FORMULAC19H21N3O4S-
DOCK_SOURCE_FORMULAC19H21N3O4S-
DOCK_SOURCE_FORMULAC19H21N3O4S-
DOCK_SOURCE_FORMULAC19H21N3O4S-
DOCK_SOURCE_FORMULAC19H21N3O4S-
DOCK_SOURCE_FORMULAC19H21N3O4S-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP3.511540-
DOCK_SOURCE_LOGP3.511540-
DOCK_SOURCE_LOGP3.511540-
DOCK_SOURCE_LOGP3.511540-
DOCK_SOURCE_LOGP3.511540-
DOCK_SOURCE_LOGP3.511540-
DOCK_SOURCE_LOGP3.511540-
DOCK_SOURCE_LOGP3.511540-
DOCK_SOURCE_LOGP3.511540-
DOCK_SOURCE_LOGP3.511540-
DOCK_SOURCE_LOGP3.511540-
DOCK_SOURCE_LOGP3.511540-
DOCK_SOURCE_LOGP3.511540-
DOCK_SOURCE_MW387.461000-
DOCK_SOURCE_MW387.461000-
DOCK_SOURCE_MW387.461000-
DOCK_SOURCE_MW387.461000-
DOCK_SOURCE_MW387.461000-
DOCK_SOURCE_MW387.461000-
DOCK_SOURCE_MW387.461000-
DOCK_SOURCE_MW387.461000-
DOCK_SOURCE_MW387.461000-
DOCK_SOURCE_MW387.461000-
DOCK_SOURCE_MW387.461000-
DOCK_SOURCE_MW387.461000-
DOCK_SOURCE_MW387.461000-
DOCK_SOURCE_NAMEKB_chagas_191-
DOCK_SOURCE_NAMEKB_HAT_10-
DOCK_SOURCE_NAMEOHD_Leishmania_174-
DOCK_SOURCE_NAMEOHD_TC2_68-
DOCK_SOURCE_NAMEKB_chagas_191-
DOCK_SOURCE_NAMEKB_chagas_191-
DOCK_SOURCE_NAMEKB_chagas_191-
DOCK_SOURCE_NAMEKB_HAT_10-
DOCK_SOURCE_NAMEOHD_Leishmania_174-
DOCK_SOURCE_NAMEOHD_TC2_68-
DOCK_SOURCE_NAMEOHD_TC2_68-
DOCK_SOURCE_NAMEOHD_Leishmania_174-
DOCK_SOURCE_NAMEKB_chagas_191-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA93.310000-
DOCK_SOURCE_TPSA93.310000-
DOCK_SOURCE_TPSA93.310000-
DOCK_SOURCE_TPSA93.310000-
DOCK_SOURCE_TPSA93.310000-
DOCK_SOURCE_TPSA93.310000-
DOCK_SOURCE_TPSA93.310000-
DOCK_SOURCE_TPSA93.310000-
DOCK_SOURCE_TPSA93.310000-
DOCK_SOURCE_TPSA93.310000-
DOCK_SOURCE_TPSA93.310000-
DOCK_SOURCE_TPSA93.310000-
DOCK_SOURCE_TPSA93.310000-
DOCK_STRAIN_DELTA16.957290-
DOCK_STRAIN_DELTA26.981344-
DOCK_STRAIN_DELTA27.207611-
DOCK_STRAIN_DELTA26.872410-
DOCK_STRAIN_DELTA27.528651-
DOCK_STRAIN_DELTA23.397113-
DOCK_STRAIN_DELTA16.176329-
DOCK_STRAIN_DELTA16.341824-
DOCK_STRAIN_DELTA21.843994-
DOCK_STRAIN_DELTA20.029188-
DOCK_STRAIN_DELTA21.694378-
DOCK_STRAIN_DELTA20.921378-
DOCK_STRAIN_DELTA27.437393-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT05-
DOCK_TARGETT06-
DOCK_TARGETT06-
DOCK_TARGETT06-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT14-
DOCK_TARGETT14-
DOCK_TARGETT14-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT16-
DOCK_TARGETT18-
EXACT_MASS387.1252771520001Da
FORMULAC19H21N3O4S-
HBA5-
HBD2-
LOGP3.511540000000002-
MOL_WEIGHT387.4610000000001g/mol
QED_SCORE0.6750515065190579-
ROTATABLE_BONDS6-
TPSA93.31A^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
T06 T06 selection_import_t06 4
native pose available
 0.8978347699667351 -18.6325 18 0.86 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.357888497962855 -25.8924 16 0.84 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.1483737556840357 -18.4121 8 0.62 - Best pose
T14 T14 selection_import_t14 4
native pose available
 3.3422147983594046 -26.1073 8 0.53 - Best pose
T16 T16 selection_import_t16 2
native pose available
 3.5108182235106415 -24.5073 7 0.58 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.999031944814804 -28.1146 11 0.65 - Best pose
T06 — T06 4 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
84 0.8978347699667351 -0.856296 -18.6325 2 20 18 0.86 0.20 0.25 0.25 - no geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 27.0 Open pose
17 1.7243640298374872 -0.868266 -19.382 2 20 18 0.86 0.20 0.25 0.25 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 27.2 Open pose
83 1.7561042414858175 -0.860322 -19.3331 2 20 18 0.86 0.20 0.25 0.25 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 26.9 Open pose
162 51.82397871238766 -0.869886 -18.9182 2 20 18 0.86 0.20 0.25 0.25 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 27.5 Open pose
T07 — T07 1 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
148 1.357888497962855 -1.1807 -25.8924 5 19 16 0.84 0.00 0.00 0.20 - no geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 23.4 Open pose
T18 — T18 1 poses · report selection_import_t18
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
172 2.1483737556840357 -0.787852 -18.4121 4 13 8 0.62 - - - - no geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 27.4 Open pose
T14 — T14 4 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
179 3.3422147983594046 -0.973711 -26.1073 7 13 8 0.53 0.17 0.40 0.40 - no geometry warning; 9 clashes; 2 protein clashes Open pose
123 3.34487200823826 -0.964684 -25.8709 8 13 8 0.53 0.17 0.40 0.40 - no geometry warning; 9 clashes; 2 protein clashes Open pose
14 3.421092231944404 -0.988207 -26.0904 7 14 8 0.53 0.17 0.40 0.40 - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 21.8 Open pose
119 53.49803393991051 -0.976064 -25.9699 7 14 8 0.53 0.17 0.40 0.40 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 20.0 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
68 3.5108182235106415 -0.943196 -24.5073 8 10 7 0.58 - - - - no geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 21.7 Open pose
6 4.234950268980408 -0.850058 -20.7434 5 13 5 0.42 - - - - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 20.9 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
126 3.999031944814804 -1.11537 -28.1146 6 14 11 0.65 0.29 0.33 0.40 - no geometry warning; 9 clashes; 3 protein clashes; 1 cofactor-context clash Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

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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