FAIRMol

Z45956789

ID 1635

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

SMILES: Oc1cccc2ccc(/C=C\c3ccccc3Br)nc12

Formula: C17H12BrNO | MW: 326.19300000000004

LogP: 4.873300000000003 | TPSA: 33.120000000000005

HBA/HBD: 2/1 | RotB: 2

InChIKey: XFDOYOJBVKGWCY-NTMALXAHSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond donor Gatekeeper aromatic ×2

Functional group

Phenol Bromine Alkene

Ring system

Benzene ×2 Pyridine Quinoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.293010-
DOCK_BASE_INTER_RANK-1.551800-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK0.270914-
DOCK_FINAL_RANK-0.228454-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.624254-
DOCK_MAX_CLASH_OVERLAP0.624241-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.257004-
DOCK_PRE_RANK-0.239732-
DOCK_PRIMARY_POSE_ID2686-
DOCK_PRIMARY_POSE_ID4718-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t07-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206-
DOCK_SCAFFOLDC(=Cc1ccc2ccccc2n1)c1ccccc1-
DOCK_SCAFFOLDC(=Cc1ccc2ccccc2n1)c1ccccc1-
DOCK_SCORE-22.266700-
DOCK_SCORE-28.935000-
DOCK_SCORE_INTER-25.860200-
DOCK_SCORE_INTER-31.036100-
DOCK_SCORE_INTER_KCAL-6.176605-
DOCK_SCORE_INTER_KCAL-7.412848-
DOCK_SCORE_INTER_NORM-1.293010-
DOCK_SCORE_INTER_NORM-1.551800-
DOCK_SCORE_INTRA3.593480-
DOCK_SCORE_INTRA2.101020-
DOCK_SCORE_INTRA_KCAL0.858288-
DOCK_SCORE_INTRA_KCAL0.501820-
DOCK_SCORE_INTRA_NORM0.179674-
DOCK_SCORE_INTRA_NORM0.105051-
DOCK_SCORE_KCAL-5.318312-
DOCK_SCORE_KCAL-6.911009-
DOCK_SCORE_NORM-1.113340-
DOCK_SCORE_NORM-1.446750-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H12BrNO-
DOCK_SOURCE_FORMULAC17H12BrNO-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP4.873300-
DOCK_SOURCE_LOGP4.873300-
DOCK_SOURCE_MW326.193000-
DOCK_SOURCE_MW326.193000-
DOCK_SOURCE_NAMEZ45956789-
DOCK_SOURCE_NAMEZ45956789-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA33.120000-
DOCK_SOURCE_TPSA33.120000-
DOCK_STRAIN_DELTA9.716499-
DOCK_STRAIN_DELTA6.296094-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT07-
EXACT_MASS325.010226104Da
FORMULAC17H12BrNO-
HBA2-
HBD1-
LOGP4.873300000000003-
MOL_WEIGHT326.19300000000004g/mol
QED_SCORE0.7284443844359247-
ROTATABLE_BONDS2-
TPSA33.120000000000005A^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
T07 T07 selection_import_t07 1
native pose available
 -0.2284537491331774 -28.935 14 0.74 - Best pose
T04 T04 selection_import_t04 1
native pose available
 0.2709140526670208 -22.2667 10 0.53 - Best 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
655 -0.2284537491331774 -1.5518 -28.935 3 14 14 0.74 0.00 0.20 0.20 - no geometry warning; 10 clashes; 1 protein contact 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
653 0.2709140526670208 -1.29301 -22.2667 1 10 10 0.53 0.17 0.20 0.20 - no geometry warning; 11 clashes; 2 protein contact 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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