FAIRMol

Z18665829

ID 1257

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

SMILES: Cc1ccc(-n2c(SCc3cc(=O)n4ccsc4n3)nnc2-c2cccnc2)c(C)c1

Formula: C22H18N6OS2 | MW: 446.56100000000015

LogP: 4.307840000000003 | TPSA: 77.97

HBA/HBD: 7/- | RotB: 5

InChIKey: CCUGLDMUHTVGOJ-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×6 H-bond acceptor O Gatekeeper aromatic

Functional group

Sulfide

Ring system

Benzene Pyridine Pyrimidine Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.023260-
DOCK_BASE_INTER_RANK-0.944440-
DOCK_BASE_INTER_RANK-0.789709-
DOCK_BASE_INTER_RANK-0.616348-
DOCK_BASE_INTER_RANK-0.912252-
DOCK_BASE_INTER_RANK-0.826887-
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_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK1.980762-
DOCK_FINAL_RANK1.953294-
DOCK_FINAL_RANK2.543767-
DOCK_FINAL_RANK1.769255-
DOCK_FINAL_RANK2.205124-
DOCK_FINAL_RANK2.507555-
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:ALA1431-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
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:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.691938-
DOCK_MAX_CLASH_OVERLAP0.691899-
DOCK_MAX_CLASH_OVERLAP0.692018-
DOCK_MAX_CLASH_OVERLAP0.692021-
DOCK_MAX_CLASH_OVERLAP0.691924-
DOCK_MAX_CLASH_OVERLAP0.691944-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.752296-
DOCK_PRE_RANK2.186130-
DOCK_PRE_RANK2.527442-
DOCK_PRE_RANK2.489567-
DOCK_PRE_RANK1.963871-
DOCK_PRE_RANK1.938161-
DOCK_PRIMARY_POSE_ID2545-
DOCK_PRIMARY_POSE_ID12691-
DOCK_PRIMARY_POSE_ID7285-
DOCK_PRIMARY_POSE_ID7946-
DOCK_PRIMARY_POSE_ID1879-
DOCK_PRIMARY_POSE_ID13385-
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_t12-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ALA143;A:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:SER218;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:LYS407;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:VAL156-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(-c3cccnc3)n2-c2ccccc2)nc2sccn12-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(-c3cccnc3)n2-c2ccccc2)nc2sccn12-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(-c3cccnc3)n2-c2ccccc2)nc2sccn12-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(-c3cccnc3)n2-c2ccccc2)nc2sccn12-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(-c3cccnc3)n2-c2ccccc2)nc2sccn12-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(-c3cccnc3)n2-c2ccccc2)nc2sccn12-
DOCK_SCORE-28.315500-
DOCK_SCORE-26.253700-
DOCK_SCORE-18.448000-
DOCK_SCORE-31.331100-
DOCK_SCORE-25.086700-
DOCK_SCORE-27.473100-
DOCK_SCORE_INTER-28.279800-
DOCK_SCORE_INTER-25.633500-
DOCK_SCORE_INTER-24.481000-
DOCK_SCORE_INTER-31.721000-
DOCK_SCORE_INTER-19.106800-
DOCK_SCORE_INTER-29.277600-
DOCK_SCORE_INTER_KCAL-6.992838-
DOCK_SCORE_INTER_KCAL-5.847189-
DOCK_SCORE_INTER_KCAL-6.122459-
DOCK_SCORE_INTER_KCAL-7.576434-
DOCK_SCORE_INTER_KCAL-4.563583-
DOCK_SCORE_INTER_KCAL-6.754517-
DOCK_SCORE_INTER_NORM-0.616348-
DOCK_SCORE_INTER_NORM-0.912252-
DOCK_SCORE_INTER_NORM-1.023260-
DOCK_SCORE_INTER_NORM-0.826887-
DOCK_SCORE_INTER_NORM-0.789709-
DOCK_SCORE_INTER_NORM-0.944440-
DOCK_SCORE_INTRA-0.605705-
DOCK_SCORE_INTRA-0.620186-
DOCK_SCORE_INTRA-0.035742-
DOCK_SCORE_INTRA0.658777-
DOCK_SCORE_INTRA1.804530-
DOCK_SCORE_INTRA0.389849-
DOCK_SCORE_INTRA_KCAL0.157346-
DOCK_SCORE_INTRA_KCAL0.093114-
DOCK_SCORE_INTRA_KCAL-0.144670-
DOCK_SCORE_INTRA_KCAL0.431005-
DOCK_SCORE_INTRA_KCAL-0.008537-
DOCK_SCORE_INTRA_KCAL-0.148129-
DOCK_SCORE_INTRA_NORM-0.001153-
DOCK_SCORE_INTRA_NORM-0.019539-
DOCK_SCORE_INTRA_NORM0.021251-
DOCK_SCORE_INTRA_NORM0.012576-
DOCK_SCORE_INTRA_NORM0.058211-
DOCK_SCORE_INTRA_NORM-0.020006-
DOCK_SCORE_KCAL-7.483308-
DOCK_SCORE_KCAL-6.561840-
DOCK_SCORE_KCAL-4.406231-
DOCK_SCORE_KCAL-6.270591-
DOCK_SCORE_KCAL-5.991858-
DOCK_SCORE_KCAL-6.763044-
DOCK_SCORE_NORM-0.809248-
DOCK_SCORE_NORM-0.913404-
DOCK_SCORE_NORM-1.010680-
DOCK_SCORE_NORM-0.886229-
DOCK_SCORE_NORM-0.846893-
DOCK_SCORE_NORM-0.595097-
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_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H18N6OS2-
DOCK_SOURCE_FORMULAC22H18N6OS2-
DOCK_SOURCE_FORMULAC22H18N6OS2-
DOCK_SOURCE_FORMULAC22H18N6OS2-
DOCK_SOURCE_FORMULAC22H18N6OS2-
DOCK_SOURCE_FORMULAC22H18N6OS2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP4.307840-
DOCK_SOURCE_LOGP4.307840-
DOCK_SOURCE_LOGP4.307840-
DOCK_SOURCE_LOGP4.307840-
DOCK_SOURCE_LOGP4.307840-
DOCK_SOURCE_LOGP4.307840-
DOCK_SOURCE_MW446.561000-
DOCK_SOURCE_MW446.561000-
DOCK_SOURCE_MW446.561000-
DOCK_SOURCE_MW446.561000-
DOCK_SOURCE_MW446.561000-
DOCK_SOURCE_MW446.561000-
DOCK_SOURCE_NAMEZ18665829-
DOCK_SOURCE_NAMEZ18665829-
DOCK_SOURCE_NAMEZ18665829-
DOCK_SOURCE_NAMEZ18665829-
DOCK_SOURCE_NAMEZ18665829-
DOCK_SOURCE_NAMEZ18665829-
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_TPSA77.970000-
DOCK_SOURCE_TPSA77.970000-
DOCK_SOURCE_TPSA77.970000-
DOCK_SOURCE_TPSA77.970000-
DOCK_SOURCE_TPSA77.970000-
DOCK_SOURCE_TPSA77.970000-
DOCK_STRAIN_DELTA13.059547-
DOCK_STRAIN_DELTA15.028508-
DOCK_STRAIN_DELTA14.077130-
DOCK_STRAIN_DELTA12.407555-
DOCK_STRAIN_DELTA12.990401-
DOCK_STRAIN_DELTA11.123602-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT11-
DOCK_TARGETT20-
DOCK_TARGETT12-
DOCK_TARGETT03-
DOCK_TARGETT19-
EXACT_MASS446.0983511960001Da
FORMULAC22H18N6OS2-
HBA7-
HBD0-
LOGP4.307840000000003-
MOL_WEIGHT446.56100000000015g/mol
QED_SCORE0.3745489295146155-
ROTATABLE_BONDS5-
TPSA77.97A^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
T11 T11 selection_import_t11 1
native pose available
 1.769255191084274 -25.0867 12 0.67 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.9532940602145925 -31.3311 8 0.30 - Best pose
T04 T04 selection_import_t04 1
native pose available
 1.980762022948366 -26.2537 12 0.63 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.2051242086300946 -27.4731 11 0.55 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.5075553936060606 -28.3155 12 0.75 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.543767264616539 -18.448 7 0.88 - Best 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
511 1.769255191084274 -0.789709 -25.0867 7 19 12 0.67 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes 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
490 1.9532940602145925 -1.02326 -31.3311 6 21 8 0.30 0.08 0.20 0.25 - no geometry warning; 13 clashes; 1 protein clash Open 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
512 1.980762022948366 -0.826887 -26.2537 1 13 12 0.63 0.17 0.20 0.20 - no geometry warning; 11 clashes; 1 protein clash Open pose
T03 — T03 1 poses · report selection_import_t03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
524 2.2051242086300946 -0.94444 -27.4731 4 12 11 0.55 0.29 0.20 0.20 - no geometry warning; 10 clashes; 1 protein clash Open pose
T12 — T12 1 poses · report selection_import_t12
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
494 2.5075553936060606 -0.912252 -28.3155 9 13 12 0.75 0.58 0.50 0.50 - no geometry warning; 12 clashes; 13 protein contact clashes Open pose
T20 — T20 1 poses · report selection_import_t20
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
506 2.543767264616539 -0.616348 -18.448 3 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 12 clashes; 1 protein clash Open pose
Loading PharmaFP-250 analysis…

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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