FAIRMol

OHD_MAC_2

ID 438

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (55)
2D structure

SMILES: Oc1ccc(/C=N/Nc2ncnc3c(Nc4cccc(OCc5ccncc5)c4)ncnc23)cc1O

Formula: C25H20N8O3 | MW: 480.4880000000002

LogP: 3.9946000000000015 | TPSA: 150.56

HBA/HBD: 11/4 | RotB: 8

InChIKey: GABURXFYCIGCSQ-KLPHOBTLSA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine ×2 H-bond acceptor N ×6 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Phenol ×2 Aryl ether Imine Ether

Ring system

Benzene ×2 Pyridine Pyrimidine ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.727344-
DOCK_BASE_INTER_RANK-0.860623-
DOCK_BASE_INTER_RANK-0.579324-
DOCK_BASE_INTER_RANK-0.677978-
DOCK_BASE_INTER_RANK-0.704217-
DOCK_BASE_INTER_RANK-0.611665-
DOCK_BASE_INTER_RANK-0.546023-
DOCK_BASE_INTER_RANK-0.630705-
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_COUNT23.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK8.349026-
DOCK_FINAL_RANK9.183348-
DOCK_FINAL_RANK8.448298-
DOCK_FINAL_RANK8.471519-
DOCK_FINAL_RANK6.395510-
DOCK_FINAL_RANK7.325391-
DOCK_FINAL_RANK8.738454-
DOCK_FINAL_RANK8.598441-
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_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:ALA1111-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN3271-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU821-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3901-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP811-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3921-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL871-
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_OVERLAP0.676420-
DOCK_MAX_CLASH_OVERLAP0.680808-
DOCK_MAX_CLASH_OVERLAP0.680764-
DOCK_MAX_CLASH_OVERLAP0.677649-
DOCK_MAX_CLASH_OVERLAP0.677696-
DOCK_MAX_CLASH_OVERLAP0.680805-
DOCK_MAX_CLASH_OVERLAP0.676486-
DOCK_MAX_CLASH_OVERLAP0.702937-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT7-
DOCK_PRE_RANK6.585533-
DOCK_PRE_RANK8.162092-
DOCK_PRE_RANK7.572463-
DOCK_PRE_RANK6.987004-
DOCK_PRE_RANK5.025759-
DOCK_PRE_RANK6.210765-
DOCK_PRE_RANK6.478050-
DOCK_PRE_RANK7.070926-
DOCK_PRIMARY_POSE_ID2254-
DOCK_PRIMARY_POSE_ID13869-
DOCK_PRIMARY_POSE_ID16478-
DOCK_PRIMARY_POSE_ID21739-
DOCK_PRIMARY_POSE_ID26500-
DOCK_PRIMARY_POSE_ID37739-
DOCK_PRIMARY_POSE_ID43669-
DOCK_PRIMARY_POSE_ID51352-
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_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS13;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL164;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG48;B:ARG97;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PRO50;B:SER44;B:SER86;B:THR83;B:VAL87-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:SER218;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASN327;A:ASP332;A:ASP88;A:GLU274;A:GLY236;A:GLY237;A:GLY393;A:HIS197;A:LYS69;A:PHE170;A:PRO113;A:SER200;A:THR390;A:TYR331;A:TYR389;A:VAL392-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:ASN91;A:GLU82;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:TRP81;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCORE-29.196400-
DOCK_SCORE-29.028000-
DOCK_SCORE-18.578300-
DOCK_SCORE-20.542800-
DOCK_SCORE-23.016500-
DOCK_SCORE-16.605700-
DOCK_SCORE-15.851200-
DOCK_SCORE-16.345000-
DOCK_SCORE_INTER-26.184400-
DOCK_SCORE_INTER-30.982400-
DOCK_SCORE_INTER-20.855700-
DOCK_SCORE_INTER-24.407200-
DOCK_SCORE_INTER-25.351800-
DOCK_SCORE_INTER-22.019900-
DOCK_SCORE_INTER-19.656800-
DOCK_SCORE_INTER-22.705400-
DOCK_SCORE_INTER_KCAL-6.254039-
DOCK_SCORE_INTER_KCAL-7.400022-
DOCK_SCORE_INTER_KCAL-4.981301-
DOCK_SCORE_INTER_KCAL-5.829562-
DOCK_SCORE_INTER_KCAL-6.055176-
DOCK_SCORE_INTER_KCAL-5.259365-
DOCK_SCORE_INTER_KCAL-4.694948-
DOCK_SCORE_INTER_KCAL-5.423094-
DOCK_SCORE_INTER_NORM-0.727344-
DOCK_SCORE_INTER_NORM-0.860623-
DOCK_SCORE_INTER_NORM-0.579324-
DOCK_SCORE_INTER_NORM-0.677978-
DOCK_SCORE_INTER_NORM-0.704217-
DOCK_SCORE_INTER_NORM-0.611665-
DOCK_SCORE_INTER_NORM-0.546023-
DOCK_SCORE_INTER_NORM-0.630705-
DOCK_SCORE_INTRA-3.011980-
DOCK_SCORE_INTRA1.954410-
DOCK_SCORE_INTRA2.277390-
DOCK_SCORE_INTRA3.864360-
DOCK_SCORE_INTRA2.335260-
DOCK_SCORE_INTRA5.414210-
DOCK_SCORE_INTRA3.805580-
DOCK_SCORE_INTRA6.360330-
DOCK_SCORE_INTRA_KCAL-0.719399-
DOCK_SCORE_INTRA_KCAL0.466803-
DOCK_SCORE_INTRA_KCAL0.543945-
DOCK_SCORE_INTRA_KCAL0.922987-
DOCK_SCORE_INTRA_KCAL0.557768-
DOCK_SCORE_INTRA_KCAL1.293162-
DOCK_SCORE_INTRA_KCAL0.908948-
DOCK_SCORE_INTRA_KCAL1.519139-
DOCK_SCORE_INTRA_NORM-0.083666-
DOCK_SCORE_INTRA_NORM0.054289-
DOCK_SCORE_INTRA_NORM0.063261-
DOCK_SCORE_INTRA_NORM0.107343-
DOCK_SCORE_INTRA_NORM0.064868-
DOCK_SCORE_INTRA_NORM0.150395-
DOCK_SCORE_INTRA_NORM0.105711-
DOCK_SCORE_INTRA_NORM0.176676-
DOCK_SCORE_KCAL-6.973443-
DOCK_SCORE_KCAL-6.933222-
DOCK_SCORE_KCAL-4.437353-
DOCK_SCORE_KCAL-4.906566-
DOCK_SCORE_KCAL-5.497399-
DOCK_SCORE_KCAL-3.966205-
DOCK_SCORE_KCAL-3.785996-
DOCK_SCORE_KCAL-3.903938-
DOCK_SCORE_NORM-0.811011-
DOCK_SCORE_NORM-0.806334-
DOCK_SCORE_NORM-0.516063-
DOCK_SCORE_NORM-0.570634-
DOCK_SCORE_NORM-0.639348-
DOCK_SCORE_NORM-0.461270-
DOCK_SCORE_NORM-0.440312-
DOCK_SCORE_NORM-0.454029-
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_NORM0.000000-
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_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_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_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC25H20N8O3-
DOCK_SOURCE_FORMULAC25H20N8O3-
DOCK_SOURCE_FORMULAC25H20N8O3-
DOCK_SOURCE_FORMULAC25H20N8O3-
DOCK_SOURCE_FORMULAC25H20N8O3-
DOCK_SOURCE_FORMULAC25H20N8O3-
DOCK_SOURCE_FORMULAC25H20N8O3-
DOCK_SOURCE_FORMULAC25H20N8O3-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP3.994600-
DOCK_SOURCE_LOGP3.994600-
DOCK_SOURCE_LOGP3.994600-
DOCK_SOURCE_LOGP3.994600-
DOCK_SOURCE_LOGP3.994600-
DOCK_SOURCE_LOGP3.994600-
DOCK_SOURCE_LOGP3.994600-
DOCK_SOURCE_LOGP3.994600-
DOCK_SOURCE_MW480.488000-
DOCK_SOURCE_MW480.488000-
DOCK_SOURCE_MW480.488000-
DOCK_SOURCE_MW480.488000-
DOCK_SOURCE_MW480.488000-
DOCK_SOURCE_MW480.488000-
DOCK_SOURCE_MW480.488000-
DOCK_SOURCE_MW480.488000-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA150.560000-
DOCK_SOURCE_TPSA150.560000-
DOCK_SOURCE_TPSA150.560000-
DOCK_SOURCE_TPSA150.560000-
DOCK_SOURCE_TPSA150.560000-
DOCK_SOURCE_TPSA150.560000-
DOCK_SOURCE_TPSA150.560000-
DOCK_SOURCE_TPSA150.560000-
DOCK_STRAIN_DELTA41.391548-
DOCK_STRAIN_DELTA29.020927-
DOCK_STRAIN_DELTA26.597251-
DOCK_STRAIN_DELTA36.741929-
DOCK_STRAIN_DELTA34.829199-
DOCK_STRAIN_DELTA30.577104-
DOCK_STRAIN_DELTA49.673401-
DOCK_STRAIN_DELTA37.458584-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT13-
DOCK_TARGETT16-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS480.1658365Da
FORMULAC25H20N8O3-
HBA11-
HBD4-
LOGP3.9946000000000015-
MOL_WEIGHT480.4880000000002g/mol
QED_SCORE0.14572296789540518-
ROTATABLE_BONDS8-
TPSA150.56A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T13 T13 dockmulti_91311c650f2e_T13 7
native pose available
 6.39551047720161 -23.0165 14 0.74 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 7
native pose available
 7.325390780036186 -16.6057 10 0.83 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 7
native pose available
 8.349026162965322 -29.1964 14 0.67 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 7
native pose available
 8.448298426678365 -18.5783 10 0.48 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 6
native pose available
 8.471519316595307 -20.5428 13 0.72 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 7
native pose available
 8.598441393091585 -16.345 14 1.00 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 7
native pose available
 8.738453734660135 -15.8512 13 1.00 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 7
native pose available
 9.183347629102684 -29.028 14 0.74 - Best pose
T13 — T13 7 poses · report dockmulti_91311c650f2e_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
1051 6.39551047720161 -0.704217 -23.0165 9 22 14 0.74 0.22 0.29 0.29 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 34.8 Open pose
1052 8.96140211869319 -0.733163 -16.0216 8 20 9 0.47 0.22 0.29 0.43 - yes excluded; hard geometry fail; 1 severe clash; 10 protein contact clashes; high strain Δ 45.0 Open pose
1054 10.191435990760565 -0.744788 -25.3364 13 21 14 0.74 0.22 0.29 0.29 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 37.4 Open pose
1050 10.485843313387837 -0.824453 -21.1006 13 25 15 0.79 0.44 0.43 0.43 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 35.0 Open pose
1055 12.19125213844735 -0.737335 -22.9152 11 22 15 0.79 0.56 0.71 0.71 - yes excluded; geometry warning; 20 clashes; 2 protein clashes; high strain Δ 36.0 Open pose
1053 13.12743521390621 -0.840001 -30.6386 15 25 15 0.79 0.44 0.57 0.71 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 47.8 Open pose
1056 13.720079747988382 -0.876621 -23.5069 15 24 16 0.84 0.67 0.57 0.57 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 49.6 Open pose
T16 — T16 7 poses · report dockmulti_91311c650f2e_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
3098 7.325390780036186 -0.611665 -16.6057 7 18 10 0.83 - - - - no geometry warning; 18 clashes; 10 protein contact clashes; high strain Δ 30.6 Open pose
3097 8.884634975611 -0.631551 -15.5447 7 20 10 0.83 - - - - no geometry warning; 17 clashes; 17 protein contact clashes; high strain Δ 29.8 Open pose
3099 8.562083386653212 -0.538677 -20.006 6 19 10 0.83 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 31.3 Open pose
3102 10.221312890222265 -0.585212 -14.5245 5 15 10 0.83 - - - - yes excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 38.9 Open pose
3100 10.394895311056414 -0.661393 -19.5496 7 20 10 0.83 - - - - yes excluded; geometry warning; 18 clashes; 3 protein clashes; high strain Δ 28.6 Open pose
3096 11.275140108257963 -0.639284 -20.0084 6 17 10 0.83 - - - - yes excluded; geometry warning; 19 clashes; 3 protein clashes; high strain Δ 27.9 Open pose
3101 11.605966092428886 -0.633695 -17.4346 5 17 10 0.83 - - - - yes excluded; geometry warning; 19 clashes; 2 protein clashes; high strain Δ 37.5 Open pose
T02 — T02 7 poses · report dockmulti_91311c650f2e_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
2254 8.349026162965322 -0.727344 -29.1964 5 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 23 clashes; 9 protein contact clashes; high strain Δ 41.4 Open pose
2255 8.471421745724273 -0.790135 -22.4347 5 18 14 0.67 0.20 0.20 0.20 - no geometry warning; 19 clashes; 14 protein contact clashes; high strain Δ 31.5 Open pose
2256 9.029969580983181 -0.769379 -20.4232 4 19 15 0.71 0.20 0.20 0.20 - no geometry warning; 19 clashes; 13 protein contact clashes; high strain Δ 45.4 Open pose
2252 8.559907017304791 -0.761212 -15.0853 3 15 9 0.43 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 51.7 Open pose
2257 8.781940002082017 -0.797566 -22.0995 2 20 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 51.4 Open pose
2251 10.874223059873946 -0.747423 -13.7867 6 16 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 51.0 Open pose
2253 12.123403686436749 -0.730834 -15.3588 7 16 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 3 protein clashes; high strain Δ 50.4 Open pose
T09 — T09 7 poses · report dockmulti_91311c650f2e_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
1281 8.448298426678365 -0.579324 -18.5783 4 13 10 0.48 0.43 0.33 0.33 - no geometry warning; 19 clashes; 14 protein contact clashes; high strain Δ 26.6 Open pose
1277 8.162479049651086 -0.699604 -15.0508 6 17 13 0.62 0.29 0.17 0.17 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 35.5 Open pose
1280 11.0312181205671 -0.97858 -30.7897 6 22 18 0.86 0.43 0.33 0.33 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 40.6 Open pose
1278 11.107733210509931 -0.756159 -28.4906 5 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 41.2 Open pose
1279 11.499920785583212 -0.701895 -22.2743 3 16 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 33.7 Open pose
1283 16.204152783293107 -0.784572 -18.5567 7 19 15 0.71 0.43 0.50 0.50 - yes excluded; geometry warning; 19 clashes; 4 protein clashes; high strain Δ 49.5 Open pose
1282 17.02123812951011 -0.755683 -24.0917 8 17 12 0.57 0.43 0.50 0.50 - yes excluded; geometry warning; 17 clashes; 4 protein clashes; high strain Δ 46.1 Open pose
T11 — T11 6 poses · report dockmulti_91311c650f2e_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
1223 8.471519316595307 -0.677978 -20.5428 7 14 13 0.72 0.60 0.80 0.75 - no geometry warning; 18 clashes; 13 protein contact clashes; high strain Δ 36.7 Open pose
1226 9.072327360095036 -0.585295 -14.8728 8 15 13 0.72 0.60 0.80 0.75 - yes excluded; hard geometry fail; 1 severe clash; 9 protein contact clashes; high strain Δ 47.9 Open pose
1224 9.600389003181192 -0.643824 -18.5445 5 13 12 0.67 0.40 0.40 0.50 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 25.0 Open pose
1227 10.150488092671413 -0.587359 -15.0905 6 15 15 0.83 0.40 0.60 0.75 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 46.7 Open pose
1222 10.515592871295727 -0.629455 -13.8542 5 14 13 0.72 0.40 0.40 0.50 - yes excluded; geometry warning; 18 clashes; 3 protein clashes; high strain Δ 30.7 Open pose
1225 12.49086923606931 -0.617751 -22.5215 6 19 14 0.78 0.60 0.60 0.75 - yes excluded; geometry warning; 21 clashes; 2 protein clashes; high strain Δ 37.0 Open pose
T21 — T21 7 poses · report dockmulti_91311c650f2e_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
1496 8.598441393091585 -0.630705 -16.345 14 16 14 1.00 0.58 0.78 0.75 - no geometry warning; 19 clashes; 13 protein contact clashes; high strain Δ 37.5 Open pose
1495 8.499507502261796 -0.675439 -25.9094 14 17 11 0.79 0.25 0.33 0.50 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 42.0 Open pose
1494 9.623214035577828 -0.572367 -16.2061 11 16 12 0.86 0.42 0.44 0.62 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 44.5 Open pose
1492 10.305097645947692 -0.627883 -15.9192 15 15 13 0.93 0.58 0.56 0.50 - yes excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 37.3 Open pose
1493 11.011923234010512 -0.805784 -21.2247 10 19 14 1.00 0.50 0.56 0.75 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 41.7 Open pose
1498 11.621282059354025 -0.726745 -15.6757 12 17 13 0.93 0.67 0.78 0.75 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 56.7 Open pose
1497 12.46911447906564 -0.741909 -17.6134 14 15 12 0.86 0.42 0.56 0.75 - yes excluded; geometry warning; 19 clashes; 2 protein clashes; high strain Δ 43.2 Open pose
T18 — T18 7 poses · report dockmulti_91311c650f2e_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
1582 8.738453734660135 -0.546023 -15.8512 6 17 13 1.00 - - - - no geometry warning; 16 clashes; 12 protein contact clashes; high strain Δ 49.7 Open pose
1584 8.396530511902396 -0.482578 -16.7055 3 13 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 40.1 Open pose
1581 9.222871197104352 -0.63276 -15.1147 7 15 11 0.85 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 47.3 Open pose
1583 10.242859848718386 -0.473586 -12.5821 5 18 13 1.00 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 39.1 Open pose
1585 11.109570385201515 -0.626114 -11.1608 4 15 10 0.77 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 61.4 Open pose
1579 11.939330466443469 -0.480883 -13.2661 5 15 9 0.69 - - - - yes excluded; geometry warning; 19 clashes; 3 protein clashes; high strain Δ 21.8 Open pose
1580 11.943947972396884 -0.549822 -13.4319 5 16 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 52.4 Open pose
T08 — T08 7 poses · report dockmulti_91311c650f2e_T08
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
1016 9.183347629102684 -0.860623 -29.028 6 21 14 0.74 0.50 0.40 0.40 - no geometry warning; 21 clashes; 16 protein contact clashes; high strain Δ 29.0 Open pose
1017 9.994352391330395 -1.01251 -35.9243 11 18 11 0.58 0.33 0.40 0.60 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 37.0 Open pose
1015 10.611073441508909 -1.00589 -31.7469 11 21 14 0.74 0.50 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 24.8 Open pose
1019 11.031960151872035 -1.08081 -34.4544 8 21 14 0.74 0.33 0.40 0.40 - yes excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 47.4 Open pose
1020 11.333549252259907 -1.12028 -32.4841 10 19 13 0.68 0.33 0.20 0.40 - yes excluded; hard geometry fail; 2 severe clashes; 16 protein contact clashes; high strain Δ 50.6 Open pose
1014 11.484514522241223 -0.905646 -24.2369 9 16 12 0.63 0.33 0.20 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 35.6 Open pose
1018 12.966619240938323 -0.881182 -21.0007 7 16 10 0.53 0.33 0.20 0.40 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 49.6 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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