FAIRMol

KB_Leish_45

ID 53

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: Cc1nc2c(-c3ncn[nH]3)cc(NC(=O)Cc3ccccc3)cn2c1C

Formula: C19H18N6O | MW: 346.3940000000001

LogP: 2.917440000000001 | TPSA: 87.97

HBA/HBD: 4/2 | RotB: 4

InChIKey: GARURKWLWVZIEO-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic Metal chelator

Functional group

Carbonyl Amide Secondary amine

Ring system

Benzene Pyridine 1,2,4-Triazole Imidazo[1,2-a]pyridine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.009940-
DOCK_BASE_INTER_RANK-1.202080-
DOCK_BASE_INTER_RANK-1.258900-
DOCK_BASE_INTER_RANK-1.092290-
DOCK_BASE_INTER_RANK-0.817155-
DOCK_BASE_INTER_RANK-1.216170-
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_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK0.711762-
DOCK_FINAL_RANK2.864261-
DOCK_FINAL_RANK2.513102-
DOCK_FINAL_RANK2.258533-
DOCK_FINAL_RANK3.143062-
DOCK_FINAL_RANK3.414688-
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_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:ALA961-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN221-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::C:ALA3381-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
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_OVERLAP0.618780-
DOCK_MAX_CLASH_OVERLAP0.618499-
DOCK_MAX_CLASH_OVERLAP0.618507-
DOCK_MAX_CLASH_OVERLAP0.618430-
DOCK_MAX_CLASH_OVERLAP0.618594-
DOCK_MAX_CLASH_OVERLAP0.618444-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.649557-
DOCK_PRE_RANK2.841546-
DOCK_PRE_RANK2.489336-
DOCK_PRE_RANK2.223883-
DOCK_PRE_RANK3.090485-
DOCK_PRE_RANK3.390895-
DOCK_PRIMARY_POSE_ID157-
DOCK_PRIMARY_POSE_ID4173-
DOCK_PRIMARY_POSE_ID4890-
DOCK_PRIMARY_POSE_ID8217-
DOCK_PRIMARY_POSE_ID11650-
DOCK_PRIMARY_POSE_ID12309-
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_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ARG154;A:ARG277;A:ASP233;A:ASP332;A:ASP88;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE196;A:PHE238;A:PRO113;A:PRO275;A:SER195;A:SER200;A:THR132;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ASN22;A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER364;C:THR335;C:THR51-
DOCK_SCAFFOLDO=C(Cc1ccccc1)Nc1cc(-c2ncn[nH]2)c2nccn2c1-
DOCK_SCAFFOLDO=C(Cc1ccccc1)Nc1cc(-c2nc[nH]n2)c2nccn2c1-
DOCK_SCAFFOLDO=C(Cc1ccccc1)Nc1cc(-c2nc[nH]n2)c2nccn2c1-
DOCK_SCAFFOLDO=C(Cc1ccccc1)Nc1cc(-c2ncn[nH]2)c2nccn2c1-
DOCK_SCAFFOLDO=C(Cc1ccccc1)Nc1cc(-c2nnc[nH]2)c2nccn2c1-
DOCK_SCAFFOLDO=C(Cc1ccccc1)Nc1cc(-c2nc[nH]n2)c2nccn2c1-
DOCK_SCORE-20.113000-
DOCK_SCORE-30.527800-
DOCK_SCORE-32.495400-
DOCK_SCORE-25.737200-
DOCK_SCORE-20.782000-
DOCK_SCORE-27.759000-
DOCK_SCORE_INTER-26.258400-
DOCK_SCORE_INTER-31.254200-
DOCK_SCORE_INTER-32.731300-
DOCK_SCORE_INTER-28.399600-
DOCK_SCORE_INTER-21.246000-
DOCK_SCORE_INTER-31.620400-
DOCK_SCORE_INTER_KCAL-6.271714-
DOCK_SCORE_INTER_KCAL-7.464941-
DOCK_SCORE_INTER_KCAL-7.817740-
DOCK_SCORE_INTER_KCAL-6.783131-
DOCK_SCORE_INTER_KCAL-5.074522-
DOCK_SCORE_INTER_KCAL-7.552406-
DOCK_SCORE_INTER_NORM-1.009940-
DOCK_SCORE_INTER_NORM-1.202080-
DOCK_SCORE_INTER_NORM-1.258900-
DOCK_SCORE_INTER_NORM-1.092290-
DOCK_SCORE_INTER_NORM-0.817155-
DOCK_SCORE_INTER_NORM-1.216170-
DOCK_SCORE_INTRA6.145410-
DOCK_SCORE_INTRA0.726404-
DOCK_SCORE_INTRA0.235883-
DOCK_SCORE_INTRA2.662450-
DOCK_SCORE_INTRA0.464053-
DOCK_SCORE_INTRA3.861440-
DOCK_SCORE_INTRA_KCAL1.467807-
DOCK_SCORE_INTRA_KCAL0.173499-
DOCK_SCORE_INTRA_KCAL0.056340-
DOCK_SCORE_INTRA_KCAL0.635916-
DOCK_SCORE_INTRA_KCAL0.110837-
DOCK_SCORE_INTRA_KCAL0.922289-
DOCK_SCORE_INTRA_NORM0.236362-
DOCK_SCORE_INTRA_NORM0.027939-
DOCK_SCORE_INTRA_NORM0.009072-
DOCK_SCORE_INTRA_NORM0.102402-
DOCK_SCORE_INTRA_NORM0.017848-
DOCK_SCORE_INTRA_NORM0.148517-
DOCK_SCORE_KCAL-4.803910-
DOCK_SCORE_KCAL-7.291443-
DOCK_SCORE_KCAL-7.761396-
DOCK_SCORE_KCAL-6.147227-
DOCK_SCORE_KCAL-4.963698-
DOCK_SCORE_KCAL-6.630126-
DOCK_SCORE_NORM-0.773578-
DOCK_SCORE_NORM-1.174140-
DOCK_SCORE_NORM-1.249820-
DOCK_SCORE_NORM-0.989892-
DOCK_SCORE_NORM-0.799307-
DOCK_SCORE_NORM-1.067650-
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_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_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_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H18N6O-
DOCK_SOURCE_FORMULAC19H18N6O-
DOCK_SOURCE_FORMULAC19H18N6O-
DOCK_SOURCE_FORMULAC19H18N6O-
DOCK_SOURCE_FORMULAC19H18N6O-
DOCK_SOURCE_FORMULAC19H18N6O-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
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_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.917440-
DOCK_SOURCE_LOGP2.917440-
DOCK_SOURCE_LOGP2.917440-
DOCK_SOURCE_LOGP2.917440-
DOCK_SOURCE_LOGP2.917440-
DOCK_SOURCE_LOGP2.917440-
DOCK_SOURCE_MW346.394000-
DOCK_SOURCE_MW346.394000-
DOCK_SOURCE_MW346.394000-
DOCK_SOURCE_MW346.394000-
DOCK_SOURCE_MW346.394000-
DOCK_SOURCE_MW346.394000-
DOCK_SOURCE_NAMEKB_Leish_45-
DOCK_SOURCE_NAMEKB_Leish_45-
DOCK_SOURCE_NAMEKB_Leish_45-
DOCK_SOURCE_NAMEKB_Leish_45-
DOCK_SOURCE_NAMEKB_Leish_45-
DOCK_SOURCE_NAMEKB_Leish_45-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA87.970000-
DOCK_SOURCE_TPSA87.970000-
DOCK_SOURCE_TPSA87.970000-
DOCK_SOURCE_TPSA87.970000-
DOCK_SOURCE_TPSA87.970000-
DOCK_SOURCE_TPSA87.970000-
DOCK_STRAIN_DELTA40.451168-
DOCK_STRAIN_DELTA18.240741-
DOCK_STRAIN_DELTA19.076113-
DOCK_STRAIN_DELTA26.488591-
DOCK_STRAIN_DELTA36.022131-
DOCK_STRAIN_DELTA19.096789-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT13-
DOCK_TARGETT18-
DOCK_TARGETT19-
EXACT_MASS346.154209196Da
FORMULAC19H18N6O-
HBA4-
HBD2-
LOGP2.917440000000001-
MOL_WEIGHT346.3940000000001g/mol
QED_SCORE0.5946010998429231-
ROTATABLE_BONDS4-
TPSA87.97A^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
T01 T01 selection_import_t01 1
native pose available
 0.7117618756533478 -20.113 17 0.81 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.2585325691088283 -25.7372 15 0.79 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.513102290808282 -32.4954 13 0.68 - Best pose
T07 T07 selection_import_t07 1
native pose available
 2.864260999450896 -30.5278 13 0.68 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.1430621533001446 -20.782 7 0.54 - Best pose
T19 T19 selection_import_t19 1
native pose available
 3.414687968297742 -27.759 8 0.30 - Best pose
T01 — T01 1 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
157 0.7117618756533478 -1.00994 -20.113 3 20 17 0.81 0.00 0.20 0.20 - no geometry warning; 6 clashes; 6 protein contact clashes; 1 cofactor-context clash; high strain Δ 40.5 Open pose
T13 — T13 1 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
87 2.2585325691088283 -1.09229 -25.7372 7 21 15 0.79 0.56 0.57 0.57 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 26.5 Open pose
T08 — T08 1 poses · report selection_import_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
149 2.513102290808282 -1.2589 -32.4954 6 18 13 0.68 0.33 0.60 0.80 - no geometry warning; 8 clashes; 2 protein clashes; 2 cofactor-context clashes 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
110 2.864260999450896 -1.20208 -30.5278 6 18 13 0.68 0.33 0.60 0.80 - no geometry warning; 7 clashes; 2 protein clashes; 1 cofactor-context clash 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
129 3.1430621533001446 -0.817155 -20.782 5 13 7 0.54 - - - - no geometry warning; 7 clashes; 2 protein clashes; high strain Δ 36.0 Open pose
T19 — T19 1 poses · report selection_import_t19
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
108 3.414687968297742 -1.21617 -27.759 10 18 8 0.30 0.25 0.60 0.50 - no geometry warning; 6 clashes; 3 protein clashes; 1 cofactor-context clash 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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