FAIRMol

Z56838367

ID 2320

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

SMILES: Cc1csc2nc(CSc3nc4ccccc4o3)c(Br)n12

Formula: C14H10BrN3OS2 | MW: 380.2920000000001

LogP: 4.900220000000003 | TPSA: 43.33

HBA/HBD: 5/- | RotB: 3

InChIKey: AMEGAZZKWMTEOC-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×3 H-bond acceptor O Gatekeeper aromatic

Functional group

Bromine Sulfide

Ring system

Benzene Benzoxazole Oxazole Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.209030-
DOCK_BASE_INTER_RANK-1.573850-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK-0.697488-
DOCK_FINAL_RANK-0.628686-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.651721-
DOCK_MAX_CLASH_OVERLAP0.651687-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK-0.710411-
DOCK_PRE_RANK-0.645796-
DOCK_PRIMARY_POSE_ID3845-
DOCK_PRIMARY_POSE_ID4508-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TYR174;A:VAL164-
DOCK_SCAFFOLDc1ccc2oc(SCc3cn4ccsc4n3)nc2c1-
DOCK_SCAFFOLDc1ccc2oc(SCc3cn4ccsc4n3)nc2c1-
DOCK_SCORE-25.218900-
DOCK_SCORE-30.223500-
DOCK_SCORE_INTER-25.389700-
DOCK_SCORE_INTER-33.050800-
DOCK_SCORE_INTER_KCAL-6.064228-
DOCK_SCORE_INTER_KCAL-7.894051-
DOCK_SCORE_INTER_NORM-1.209030-
DOCK_SCORE_INTER_NORM-1.573850-
DOCK_SCORE_INTRA0.170838-
DOCK_SCORE_INTRA2.827350-
DOCK_SCORE_INTRA_KCAL0.040804-
DOCK_SCORE_INTRA_KCAL0.675301-
DOCK_SCORE_INTRA_NORM0.008135-
DOCK_SCORE_INTRA_NORM0.134636-
DOCK_SCORE_KCAL-6.023433-
DOCK_SCORE_KCAL-7.218762-
DOCK_SCORE_NORM-1.200900-
DOCK_SCORE_NORM-1.439210-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC14H10BrN3OS2-
DOCK_SOURCE_FORMULAC14H10BrN3OS2-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP4.900220-
DOCK_SOURCE_LOGP4.900220-
DOCK_SOURCE_MW380.292000-
DOCK_SOURCE_MW380.292000-
DOCK_SOURCE_NAMEZ56838367-
DOCK_SOURCE_NAMEZ56838367-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA43.330000-
DOCK_SOURCE_TPSA43.330000-
DOCK_STRAIN_DELTA8.504627-
DOCK_STRAIN_DELTA13.211370-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT06-
DOCK_TARGETT07-
EXACT_MASS378.94486603999997Da
FORMULAC14H10BrN3OS2-
HBA5-
HBD0-
LOGP4.900220000000003-
MOL_WEIGHT380.2920000000001g/mol
QED_SCORE0.4743960290539054-
ROTATABLE_BONDS3-
TPSA43.33A^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
T06 T06 selection_import_t06 1
native pose available
 -0.6974879733719457 -25.2189 13 0.62 - Best pose
T07 T07 selection_import_t07 1
native pose available
 -0.6286861617380283 -30.2235 10 0.53 - Best 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
459 -0.6974879733719457 -1.20903 -25.2189 0 15 13 0.62 0.00 0.00 0.00 - no geometry warning; 4 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
445 -0.6286861617380283 -1.57385 -30.2235 2 14 10 0.53 0.00 0.00 0.20 - no geometry warning; 3 clashes; 3 protein contact clashes; 4 cofactor-context clashes 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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