FAIRMol

Z56919893

ID 1918

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

SMILES: O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCC3)N(CCO)CCO

Formula: C15H19N3O4S2 | MW: 369.4680000000002

LogP: 0.37859999999999966 | TPSA: 106.51999999999998

HBA/HBD: 7/3 | RotB: 7

InChIKey: ZJFAWHHRLUODQT-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine N-Methyl amide ×2 H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×3 Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Alcohol ×2 Tertiary amine Sulfide

Ring system

Pyrimidine Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.079470-
DOCK_BASE_INTER_RANK-1.279370-
DOCK_BASE_INTER_RANK-1.276430-
DOCK_BASE_INTER_RANK-0.984124-
DOCK_BASE_INTER_RANK-1.030780-
DOCK_BASE_INTER_RANK-1.381980-
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_COUNT5.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK2.739926-
DOCK_FINAL_RANK4.415824-
DOCK_FINAL_RANK3.744121-
DOCK_FINAL_RANK2.694396-
DOCK_FINAL_RANK3.458566-
DOCK_FINAL_RANK2.086515-
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:ALA151-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA431-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL421-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET781-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
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_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_MAX_CLASH_OVERLAP0.684758-
DOCK_MAX_CLASH_OVERLAP0.675719-
DOCK_MAX_CLASH_OVERLAP0.675665-
DOCK_MAX_CLASH_OVERLAP0.684735-
DOCK_MAX_CLASH_OVERLAP0.684769-
DOCK_MAX_CLASH_OVERLAP0.684708-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.696790-
DOCK_PRE_RANK4.378164-
DOCK_PRE_RANK3.699508-
DOCK_PRE_RANK2.654265-
DOCK_PRE_RANK3.434538-
DOCK_PRE_RANK2.026815-
DOCK_PRIMARY_POSE_ID2443-
DOCK_PRIMARY_POSE_ID6483-
DOCK_PRIMARY_POSE_ID7844-
DOCK_PRIMARY_POSE_ID9221-
DOCK_PRIMARY_POSE_ID11302-
DOCK_PRIMARY_POSE_ID12575-
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_t10-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ALA43;A:ARG22;A:ASN20;A:ASP385;A:ASP44;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU382;A:PHE284;A:SER282;A:THR21;A:THR285;A:VAL42-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG361;A:CYS375;A:GLY229;A:GLY376;A:HIS359;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSC:ALA365;C:ARG287;C:CYS57;C:GLU202;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_SCAFFOLDO=c1[nH]cnc2sc3c(c12)CCC3-
DOCK_SCAFFOLDc1ncc2c3c(sc2n1)CCC3-
DOCK_SCAFFOLDc1ncc2c3c(sc2n1)CCC3-
DOCK_SCAFFOLDO=c1[nH]cnc2sc3c(c12)CCC3-
DOCK_SCAFFOLDO=c1[nH]cnc2sc3c(c12)CCC3-
DOCK_SCAFFOLDO=c1[nH]cnc2sc3c(c12)CCC3-
DOCK_SCORE-26.849700-
DOCK_SCORE-27.708500-
DOCK_SCORE-28.750300-
DOCK_SCORE-21.287300-
DOCK_SCORE-25.507600-
DOCK_SCORE-34.324000-
DOCK_SCORE_INTER-25.907200-
DOCK_SCORE_INTER-30.704900-
DOCK_SCORE_INTER-30.634200-
DOCK_SCORE_INTER-23.619000-
DOCK_SCORE_INTER-24.738700-
DOCK_SCORE_INTER-33.167600-
DOCK_SCORE_INTER_KCAL-6.187831-
DOCK_SCORE_INTER_KCAL-7.333743-
DOCK_SCORE_INTER_KCAL-7.316856-
DOCK_SCORE_INTER_KCAL-5.641304-
DOCK_SCORE_INTER_KCAL-5.908740-
DOCK_SCORE_INTER_KCAL-7.921949-
DOCK_SCORE_INTER_NORM-1.079470-
DOCK_SCORE_INTER_NORM-1.279370-
DOCK_SCORE_INTER_NORM-1.276430-
DOCK_SCORE_INTER_NORM-0.984124-
DOCK_SCORE_INTER_NORM-1.030780-
DOCK_SCORE_INTER_NORM-1.381980-
DOCK_SCORE_INTRA-0.943096-
DOCK_SCORE_INTRA2.996360-
DOCK_SCORE_INTRA1.883960-
DOCK_SCORE_INTRA2.255950-
DOCK_SCORE_INTRA-0.768873-
DOCK_SCORE_INTRA-1.156370-
DOCK_SCORE_INTRA_KCAL-0.225255-
DOCK_SCORE_INTRA_KCAL0.715669-
DOCK_SCORE_INTRA_KCAL0.449976-
DOCK_SCORE_INTRA_KCAL0.538825-
DOCK_SCORE_INTRA_KCAL-0.183642-
DOCK_SCORE_INTRA_KCAL-0.276194-
DOCK_SCORE_INTRA_NORM-0.039296-
DOCK_SCORE_INTRA_NORM0.124848-
DOCK_SCORE_INTRA_NORM0.078498-
DOCK_SCORE_INTRA_NORM0.093998-
DOCK_SCORE_INTRA_NORM-0.032036-
DOCK_SCORE_INTRA_NORM-0.048182-
DOCK_SCORE_KCAL-6.412943-
DOCK_SCORE_KCAL-6.618064-
DOCK_SCORE_KCAL-6.866894-
DOCK_SCORE_KCAL-5.084386-
DOCK_SCORE_KCAL-6.092388-
DOCK_SCORE_KCAL-8.198150-
DOCK_SCORE_NORM-1.118740-
DOCK_SCORE_NORM-1.154520-
DOCK_SCORE_NORM-1.197930-
DOCK_SCORE_NORM-0.886972-
DOCK_SCORE_NORM-1.062820-
DOCK_SCORE_NORM-1.430170-
DOCK_SCORE_RESTR0.000552-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.075693-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000023-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.003154-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC15H19N3O4S2-
DOCK_SOURCE_FORMULAC15H19N3O4S2-
DOCK_SOURCE_FORMULAC15H19N3O4S2-
DOCK_SOURCE_FORMULAC15H19N3O4S2-
DOCK_SOURCE_FORMULAC15H19N3O4S2-
DOCK_SOURCE_FORMULAC15H19N3O4S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
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_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP0.378600-
DOCK_SOURCE_LOGP0.790900-
DOCK_SOURCE_LOGP0.790900-
DOCK_SOURCE_LOGP0.378600-
DOCK_SOURCE_LOGP0.378600-
DOCK_SOURCE_LOGP0.378600-
DOCK_SOURCE_MW369.468000-
DOCK_SOURCE_MW369.468000-
DOCK_SOURCE_MW369.468000-
DOCK_SOURCE_MW369.468000-
DOCK_SOURCE_MW369.468000-
DOCK_SOURCE_MW369.468000-
DOCK_SOURCE_NAMEZ56919893-
DOCK_SOURCE_NAMEZ56919893-
DOCK_SOURCE_NAMEZ56919893-
DOCK_SOURCE_NAMEZ56919893-
DOCK_SOURCE_NAMEZ56919893-
DOCK_SOURCE_NAMEZ56919893-
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_TPSA106.520000-
DOCK_SOURCE_TPSA106.780000-
DOCK_SOURCE_TPSA106.780000-
DOCK_SOURCE_TPSA106.520000-
DOCK_SOURCE_TPSA106.520000-
DOCK_SOURCE_TPSA106.520000-
DOCK_STRAIN_DELTA31.277296-
DOCK_STRAIN_DELTA28.259913-
DOCK_STRAIN_DELTA32.053664-
DOCK_STRAIN_DELTA29.651038-
DOCK_STRAIN_DELTA19.279806-
DOCK_STRAIN_DELTA39.329695-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT10-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT19-
EXACT_MASS369.081698088Da
FORMULAC15H19N3O4S2-
HBA7-
HBD3-
LOGP0.37859999999999966-
MOL_WEIGHT369.4680000000002g/mol
QED_SCORE0.48115643504681593-
ROTATABLE_BONDS7-
TPSA106.51999999999998A^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
T19 T19 selection_import_t19 1
native pose available
 2.0865146822246143 -34.324 9 0.33 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.6943961769928566 -21.2873 7 0.47 - Best pose
T04 T04 selection_import_t04 1
native pose available
 2.7399256456858576 -26.8497 12 0.63 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.458566031907076 -25.5076 8 0.67 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.7441207624658626 -28.7503 16 1.00 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.41582415185168 -27.7085 15 0.88 - Best 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
374 2.0865146822246143 -1.38198 -34.324 7 19 9 0.33 0.17 0.40 0.25 - no geometry warning; 5 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 39.3 Open pose
T14 — T14 1 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
413 2.6943961769928566 -0.984124 -21.2873 11 16 7 0.47 0.17 0.20 0.40 - no geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 29.7 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
410 2.7399256456858576 -1.07947 -26.8497 10 12 12 0.63 0.83 0.80 0.80 - no geometry warning; 5 clashes; 2 protein clashes; 1 severe cofactor-context clash; high strain Δ 31.3 Open pose
T17 — T17 1 poses · report selection_import_t17
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
459 3.458566031907076 -1.03078 -25.5076 9 15 8 0.67 0.00 0.00 0.00 - no geometry warning; 5 clashes; 3 protein clashes 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
392 3.7441207624658626 -1.27643 -28.7503 11 17 16 1.00 0.50 0.50 0.60 - no geometry warning; 5 clashes; 3 protein clashes; high strain Δ 32.1 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
387 4.41582415185168 -1.27937 -27.7085 14 16 15 0.88 0.54 0.64 0.73 - no geometry warning; 5 clashes; 3 protein clashes; moderate strain Δ 28.3 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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