FAIRMol

Z147200608

ID 1544

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: NC(=O)Cc1csc(NC(=O)c2[nH]nc3ccccc23)n1

Formula: C13H11N5O2S | MW: 301.331

LogP: 1.2994999999999997 | TPSA: 113.76

HBA/HBD: 5/3 | RotB: 4

InChIKey: PEAAPKYFTMXNKV-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Hinge binder (C=O-NH) Clear highlight

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic Metal chelator ×2

Functional group

Carbonyl ×2 Amide ×2 Primary amine Secondary amine

Ring system

Benzene Pyrazole Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.215660-
DOCK_BASE_INTER_RANK-1.349170-
DOCK_BASE_INTER_RANK-1.433730-
DOCK_BASE_INTER_RANK-1.512830-
DOCK_BASE_INTER_RANK-1.226350-
DOCK_BASE_INTER_RANK-1.147560-
DOCK_BASE_INTER_RANK-1.321440-
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_COUNT4.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK-0.254271-
DOCK_FINAL_RANK3.849076-
DOCK_FINAL_RANK1.232412-
DOCK_FINAL_RANK1.479018-
DOCK_FINAL_RANK3.829472-
DOCK_FINAL_RANK0.597172-
DOCK_FINAL_RANK3.441668-
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_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:ALA151-
DOCK_IFP::A:ALA1821-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2011-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU181-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2241-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
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_MAX_CLASH_OVERLAP0.614417-
DOCK_MAX_CLASH_OVERLAP0.638544-
DOCK_MAX_CLASH_OVERLAP0.631642-
DOCK_MAX_CLASH_OVERLAP0.644222-
DOCK_MAX_CLASH_OVERLAP0.638495-
DOCK_MAX_CLASH_OVERLAP0.614472-
DOCK_MAX_CLASH_OVERLAP0.638529-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK-0.287208-
DOCK_PRE_RANK3.790398-
DOCK_PRE_RANK1.181462-
DOCK_PRE_RANK1.448292-
DOCK_PRE_RANK3.781005-
DOCK_PRE_RANK0.567961-
DOCK_PRE_RANK3.405916-
DOCK_PRIMARY_POSE_ID2558-
DOCK_PRIMARY_POSE_ID3211-
DOCK_PRIMARY_POSE_ID4560-
DOCK_PRIMARY_POSE_ID5256-
DOCK_PRIMARY_POSE_ID6614-
DOCK_PRIMARY_POSE_ID7306-
DOCK_PRIMARY_POSE_ID8645-
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_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t13-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU18;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA182;A:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET183;A:NDP302;A:PHE113;A:PRO224;A:SER111;A:SER112;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ASN175;A:ASP161;A:CYS168;A:GLN166;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:SER95;A:TYR174;A:VAL164-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:LEU208;A:LYS178;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TYR174;A:VAL164-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:PHE189;A:PHE190;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY201;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PRO275;A:SER200;A:TYR389-
DOCK_SCAFFOLDO=C(Nc1nccs1)c1[nH]nc2ccccc12-
DOCK_SCAFFOLDC(=Nc1nccs1)c1n[nH]c2ccccc12-
DOCK_SCAFFOLDO=C(Nc1nccs1)c1[nH]nc2ccccc12-
DOCK_SCAFFOLDO=C(Nc1nccs1)c1[nH]nc2ccccc12-
DOCK_SCAFFOLDC(=Nc1nccs1)c1n[nH]c2ccccc12-
DOCK_SCAFFOLDO=C(Nc1nccs1)c1[nH]nc2ccccc12-
DOCK_SCAFFOLDC(=Nc1nccs1)c1n[nH]c2ccccc12-
DOCK_SCORE-23.158400-
DOCK_SCORE-33.778500-
DOCK_SCORE-22.590700-
DOCK_SCORE-28.374000-
DOCK_SCORE-29.992400-
DOCK_SCORE-19.400200-
DOCK_SCORE-34.334500-
DOCK_SCORE_INTER-25.528800-
DOCK_SCORE_INTER-28.332700-
DOCK_SCORE_INTER-30.108400-
DOCK_SCORE_INTER-31.769500-
DOCK_SCORE_INTER-25.753300-
DOCK_SCORE_INTER-24.098700-
DOCK_SCORE_INTER-27.750200-
DOCK_SCORE_INTER_KCAL-6.097452-
DOCK_SCORE_INTER_KCAL-6.767152-
DOCK_SCORE_INTER_KCAL-7.191271-
DOCK_SCORE_INTER_KCAL-7.588018-
DOCK_SCORE_INTER_KCAL-6.151073-
DOCK_SCORE_INTER_KCAL-5.755878-
DOCK_SCORE_INTER_KCAL-6.628024-
DOCK_SCORE_INTER_NORM-1.215660-
DOCK_SCORE_INTER_NORM-1.349170-
DOCK_SCORE_INTER_NORM-1.433730-
DOCK_SCORE_INTER_NORM-1.512830-
DOCK_SCORE_INTER_NORM-1.226350-
DOCK_SCORE_INTER_NORM-1.147560-
DOCK_SCORE_INTER_NORM-1.321440-
DOCK_SCORE_INTRA2.370460-
DOCK_SCORE_INTRA-5.445870-
DOCK_SCORE_INTRA7.517650-
DOCK_SCORE_INTRA3.395420-
DOCK_SCORE_INTRA-4.239110-
DOCK_SCORE_INTRA4.698520-
DOCK_SCORE_INTRA-6.584290-
DOCK_SCORE_INTRA_KCAL0.566175-
DOCK_SCORE_INTRA_KCAL-1.300724-
DOCK_SCORE_INTRA_KCAL1.795561-
DOCK_SCORE_INTRA_KCAL0.810982-
DOCK_SCORE_INTRA_KCAL-1.012494-
DOCK_SCORE_INTRA_KCAL1.122223-
DOCK_SCORE_INTRA_KCAL-1.572631-
DOCK_SCORE_INTRA_NORM0.112879-
DOCK_SCORE_INTRA_NORM-0.259327-
DOCK_SCORE_INTRA_NORM0.357983-
DOCK_SCORE_INTRA_NORM0.161686-
DOCK_SCORE_INTRA_NORM-0.201863-
DOCK_SCORE_INTRA_NORM0.223739-
DOCK_SCORE_INTRA_NORM-0.313537-
DOCK_SCORE_KCAL-5.531291-
DOCK_SCORE_KCAL-8.067860-
DOCK_SCORE_KCAL-5.395698-
DOCK_SCORE_KCAL-6.777016-
DOCK_SCORE_KCAL-7.163565-
DOCK_SCORE_KCAL-4.633660-
DOCK_SCORE_KCAL-8.200658-
DOCK_SCORE_NORM-1.102780-
DOCK_SCORE_NORM-1.608500-
DOCK_SCORE_NORM-1.075750-
DOCK_SCORE_NORM-1.351150-
DOCK_SCORE_NORM-1.428210-
DOCK_SCORE_NORM-0.923819-
DOCK_SCORE_NORM-1.634980-
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_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_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_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_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_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC13H11N5O2S-
DOCK_SOURCE_FORMULAC13H11N5O2S-
DOCK_SOURCE_FORMULAC13H11N5O2S-
DOCK_SOURCE_FORMULAC13H11N5O2S-
DOCK_SOURCE_FORMULAC13H11N5O2S-
DOCK_SOURCE_FORMULAC13H11N5O2S-
DOCK_SOURCE_FORMULAC13H11N5O2S-
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_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP1.299500-
DOCK_SOURCE_LOGP1.683500-
DOCK_SOURCE_LOGP1.299500-
DOCK_SOURCE_LOGP1.299500-
DOCK_SOURCE_LOGP1.683500-
DOCK_SOURCE_LOGP1.299500-
DOCK_SOURCE_LOGP1.683500-
DOCK_SOURCE_MW301.331000-
DOCK_SOURCE_MW301.331000-
DOCK_SOURCE_MW301.331000-
DOCK_SOURCE_MW301.331000-
DOCK_SOURCE_MW301.331000-
DOCK_SOURCE_MW301.331000-
DOCK_SOURCE_MW301.331000-
DOCK_SOURCE_NAMEZ147200608-
DOCK_SOURCE_NAMEZ147200608-
DOCK_SOURCE_NAMEZ147200608-
DOCK_SOURCE_NAMEZ147200608-
DOCK_SOURCE_NAMEZ147200608-
DOCK_SOURCE_NAMEZ147200608-
DOCK_SOURCE_NAMEZ147200608-
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_TPSA113.760000-
DOCK_SOURCE_TPSA117.250000-
DOCK_SOURCE_TPSA113.760000-
DOCK_SOURCE_TPSA113.760000-
DOCK_SOURCE_TPSA117.250000-
DOCK_SOURCE_TPSA113.760000-
DOCK_SOURCE_TPSA117.250000-
DOCK_STRAIN_DELTA25.436958-
DOCK_STRAIN_DELTA38.866749-
DOCK_STRAIN_DELTA35.237410-
DOCK_STRAIN_DELTA24.026560-
DOCK_STRAIN_DELTA34.015648-
DOCK_STRAIN_DELTA23.020735-
DOCK_STRAIN_DELTA27.147706-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT13-
EXACT_MASS301.0633455920001Da
FORMULAC13H11N5O2S-
HBA5-
HBD3-
LOGP1.2994999999999997-
MOL_WEIGHT301.331g/mol
QED_SCORE0.6734985038608695-
ROTATABLE_BONDS4-
TPSA113.76A^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 1
native pose available
 -0.2542710995135058 -23.1584 11 0.58 - Best pose
T11 T11 selection_import_t11 1
native pose available
 0.5971717101617344 -19.4002 11 0.61 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.2324117898771396 -22.5907 7 0.37 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.4790178136390348 -28.374 10 0.53 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.4416681627078414 -34.3345 13 0.68 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.8294717471537094 -29.9924 16 0.94 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.849075903106818 -33.7785 11 0.65 - Best pose
T04 — T04 1 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
525 -0.2542710995135058 -1.21566 -23.1584 7 12 11 0.58 0.17 0.20 0.20 - no geometry warning; 4 clashes; 3 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 25.4 Open pose
T11 — T11 1 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
532 0.5971717101617344 -1.14756 -19.4002 7 13 11 0.61 0.40 0.40 0.50 - no geometry warning; 4 clashes; 7 protein contact clashes; moderate strain Δ 23.0 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
497 1.2324117898771396 -1.43373 -22.5907 12 12 7 0.37 0.83 0.80 0.80 - no geometry warning; 8 clashes; 11 protein contact clashes; 1 cofactor-context clash; high strain Δ 35.2 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
515 1.4790178136390348 -1.51283 -28.374 8 15 10 0.53 0.33 0.60 0.60 - no geometry warning; 7 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 24.0 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
515 3.4416681627078414 -1.32144 -34.3345 12 16 13 0.68 0.56 0.71 0.71 - no geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 27.1 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
518 3.8294717471537094 -1.22635 -29.9924 11 16 16 0.94 0.54 0.55 0.64 - no geometry warning; 5 clashes; 3 protein clashes; high strain Δ 34.0 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
501 3.849075903106818 -1.34917 -33.7785 6 16 11 0.65 0.29 0.33 0.40 - no geometry warning; 5 clashes; 3 protein clashes; 1 severe cofactor-context clash; high strain Δ 38.9 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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