FAIRMol

Z16379965

ID 122

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

SMILES: Cc1cc(NC(=O)CSc2nc(-c3cccs3)nc3ccccc23)no1

Formula: C18H14N4O2S2 | MW: 382.47000000000014

LogP: 4.385520000000002 | TPSA: 80.91000000000001

HBA/HBD: 7/1 | RotB: 5

InChIKey: VFGXSZFSAGZFAN-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Sulfide

Ring system

Benzene Pyrimidine Thiophene Isoxazole 1,2,4-Oxadiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.913030-
DOCK_BASE_INTER_RANK-1.103530-
DOCK_BASE_INTER_RANK-1.030040-
DOCK_BASE_INTER_RANK-1.004140-
DOCK_BASE_INTER_RANK-1.234520-
DOCK_BASE_INTER_RANK-0.985425-
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_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID3-
DOCK_FINAL_RANK0.215077-
DOCK_FINAL_RANK2.329130-
DOCK_FINAL_RANK0.455737-
DOCK_FINAL_RANK2.381182-
DOCK_FINAL_RANK1.098941-
DOCK_FINAL_RANK0.715635-
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:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
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_MAX_CLASH_OVERLAP0.650524-
DOCK_MAX_CLASH_OVERLAP0.650595-
DOCK_MAX_CLASH_OVERLAP0.650556-
DOCK_MAX_CLASH_OVERLAP0.650578-
DOCK_MAX_CLASH_OVERLAP0.650574-
DOCK_MAX_CLASH_OVERLAP0.650511-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.360281-
DOCK_PRE_RANK2.304459-
DOCK_PRE_RANK1.082968-
DOCK_PRE_RANK0.694365-
DOCK_PRE_RANK0.190004-
DOCK_PRE_RANK0.433189-
DOCK_PRIMARY_POSE_ID2486-
DOCK_PRIMARY_POSE_ID510-
DOCK_PRIMARY_POSE_ID1836-
DOCK_PRIMARY_POSE_ID3132-
DOCK_PRIMARY_POSE_ID3822-
DOCK_PRIMARY_POSE_ID5201-
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_t08-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t05-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
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:THR180;A:THR83;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR184;A:THR86;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:MET233;A:NDP302;A:PHE113;A:SER227;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_SCAFFOLDO=C(CSc1nc(-c2cccs2)nc2ccccc12)Nc1ccon1-
DOCK_SCAFFOLDO=C(CSc1nc(-c2cccs2)nc2ccccc12)Nc1ccon1-
DOCK_SCAFFOLDO=C(CSc1nc(-c2cccs2)nc2ccccc12)Nc1ccon1-
DOCK_SCAFFOLDO=C(CSc1nc(-c2cccs2)nc2ccccc12)Nc1ccon1-
DOCK_SCAFFOLDO=C(CSc1nc(-c2cccs2)nc2ccccc12)Nc1ccon1-
DOCK_SCAFFOLDO=C(CSc1nc(-c2cccs2)nc2ccccc12)Nc1ccon1-
DOCK_SCORE-24.893000-
DOCK_SCORE-25.150600-
DOCK_SCORE-21.125700-
DOCK_SCORE-25.102300-
DOCK_SCORE-26.905400-
DOCK_SCORE-33.422200-
DOCK_SCORE_INTER-26.107700-
DOCK_SCORE_INTER-25.621100-
DOCK_SCORE_INTER-32.097600-
DOCK_SCORE_INTER-23.738800-
DOCK_SCORE_INTER-26.781000-
DOCK_SCORE_INTER-28.691800-
DOCK_SCORE_INTER_KCAL-6.119497-
DOCK_SCORE_INTER_KCAL-6.852922-
DOCK_SCORE_INTER_KCAL-6.235720-
DOCK_SCORE_INTER_KCAL-5.669917-
DOCK_SCORE_INTER_KCAL-6.396535-
DOCK_SCORE_INTER_KCAL-7.666383-
DOCK_SCORE_INTER_NORM-0.913030-
DOCK_SCORE_INTER_NORM-1.004140-
DOCK_SCORE_INTER_NORM-1.103530-
DOCK_SCORE_INTER_NORM-0.985425-
DOCK_SCORE_INTER_NORM-1.234520-
DOCK_SCORE_INTER_NORM-1.030040-
DOCK_SCORE_INTRA-1.324580-
DOCK_SCORE_INTRA0.518780-
DOCK_SCORE_INTRA0.957041-
DOCK_SCORE_INTRA1.888050-
DOCK_SCORE_INTRA1.786400-
DOCK_SCORE_INTRA2.609230-
DOCK_SCORE_INTRA_KCAL0.623204-
DOCK_SCORE_INTRA_KCAL-0.316371-
DOCK_SCORE_INTRA_KCAL0.426674-
DOCK_SCORE_INTRA_KCAL0.123909-
DOCK_SCORE_INTRA_KCAL0.450953-
DOCK_SCORE_INTRA_KCAL0.228585-
DOCK_SCORE_INTRA_NORM0.019953-
DOCK_SCORE_INTRA_NORM0.072617-
DOCK_SCORE_INTRA_NORM0.036809-
DOCK_SCORE_INTRA_NORM0.068708-
DOCK_SCORE_INTRA_NORM0.100355-
DOCK_SCORE_INTRA_NORM-0.050945-
DOCK_SCORE_KCAL-5.045789-
DOCK_SCORE_KCAL-5.945593-
DOCK_SCORE_KCAL-5.995584-
DOCK_SCORE_KCAL-7.982759-
DOCK_SCORE_KCAL-6.007120-
DOCK_SCORE_KCAL-6.426247-
DOCK_SCORE_NORM-0.967333-
DOCK_SCORE_NORM-0.957422-
DOCK_SCORE_NORM-0.965472-
DOCK_SCORE_NORM-1.285470-
DOCK_SCORE_NORM-0.812528-
DOCK_SCORE_NORM-1.034820-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.003826-
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_NORM0.000147-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H14N4O2S2-
DOCK_SOURCE_FORMULAC18H14N4O2S2-
DOCK_SOURCE_FORMULAC18H14N4O2S2-
DOCK_SOURCE_FORMULAC18H14N4O2S2-
DOCK_SOURCE_FORMULAC18H14N4O2S2-
DOCK_SOURCE_FORMULAC18H14N4O2S2-
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_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
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_LOGP4.385520-
DOCK_SOURCE_LOGP4.385520-
DOCK_SOURCE_LOGP4.385520-
DOCK_SOURCE_LOGP4.385520-
DOCK_SOURCE_LOGP4.385520-
DOCK_SOURCE_LOGP4.385520-
DOCK_SOURCE_MW382.470000-
DOCK_SOURCE_MW382.470000-
DOCK_SOURCE_MW382.470000-
DOCK_SOURCE_MW382.470000-
DOCK_SOURCE_MW382.470000-
DOCK_SOURCE_MW382.470000-
DOCK_SOURCE_NAMEZ16379965-
DOCK_SOURCE_NAMEZ16379965-
DOCK_SOURCE_NAMEZ16379965-
DOCK_SOURCE_NAMEZ16379965-
DOCK_SOURCE_NAMEZ16379965-
DOCK_SOURCE_NAMEZ16379965-
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_TPSA80.910000-
DOCK_SOURCE_TPSA80.910000-
DOCK_SOURCE_TPSA80.910000-
DOCK_SOURCE_TPSA80.910000-
DOCK_SOURCE_TPSA80.910000-
DOCK_SOURCE_TPSA80.910000-
DOCK_STRAIN_DELTA20.076834-
DOCK_STRAIN_DELTA16.728905-
DOCK_STRAIN_DELTA17.044300-
DOCK_STRAIN_DELTA12.036777-
DOCK_STRAIN_DELTA19.772731-
DOCK_STRAIN_DELTA18.105203-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT05-
DOCK_TARGETT03-
DOCK_TARGETT08-
DOCK_TARGETT06-
DOCK_TARGETT04-
DOCK_TARGETT01-
EXACT_MASS382.055817688Da
FORMULAC18H14N4O2S2-
HBA7-
HBD1-
LOGP4.385520000000002-
MOL_WEIGHT382.47000000000014g/mol
QED_SCORE0.4073114594546553-
ROTATABLE_BONDS5-
TPSA80.91000000000001A^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
T08 T08 selection_import_t08 1
native pose available
 0.21507696682715546 -33.4222 15 0.79 - Best pose
T05 T05 selection_import_t05 1
native pose available
 0.45573710994041605 -26.9054 14 0.82 - Best pose
T06 T06 selection_import_t06 1
native pose available
 0.7156346003874801 -21.1257 15 0.71 - Best pose
T01 T01 selection_import_t01 1
native pose available
 1.0989410030589426 -25.1023 13 0.62 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.3291296682478277 -24.893 15 0.75 - Best pose
T04 T04 selection_import_t04 1
native pose available
 2.381181812744746 -25.1506 11 0.58 - Best 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
460 0.21507696682715546 -1.23452 -33.4222 2 16 15 0.79 0.00 0.00 0.20 - no geometry warning; 7 clashes; 3 protein contact clashes; moderate strain Δ 20.1 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
422 0.45573710994041605 -1.10353 -26.9054 3 16 14 0.82 0.14 0.17 0.20 - no geometry warning; 6 clashes; 5 protein contact clashes; 3 cofactor-context clashes Open pose
T06 — T06 1 poses · report selection_import_t06
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
436 0.7156346003874801 -0.91303 -21.1257 2 17 15 0.71 0.00 0.00 0.25 - no geometry warning; 7 clashes; 5 protein contact clashes Open 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
510 1.0989410030589426 -0.985425 -25.1023 3 16 13 0.62 0.00 0.20 0.20 - no geometry warning; 8 clashes; 7 protein contact clashes 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
481 2.3291296682478277 -1.03004 -24.893 3 16 15 0.75 0.29 0.20 0.20 - no geometry warning; 9 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
453 2.381181812744746 -1.00414 -25.1506 2 11 11 0.58 0.17 0.20 0.20 - no geometry warning; 8 clashes; 2 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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