FAIRMol

Z49580011

ID 2818

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

SMILES: O=C(COc1ccc(Cl)cc1Cl)N/N=C\c1cc(Br)ccc1O

Formula: C15H11BrCl2N2O3 | MW: 418.0740000000002

LogP: 3.9906000000000015 | TPSA: 70.92

HBA/HBD: 4/2 | RotB: 5

InChIKey: GQMXPWCMZUYMRP-GXHLCREISA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Phenol Bromine Chlorine ×2 Aryl ether Imine Ether

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.353820-
DOCK_BASE_INTER_RANK-1.036530-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID10-
DOCK_FINAL_RANK1.137390-
DOCK_FINAL_RANK3.177235-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL2061-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.640846-
DOCK_MAX_CLASH_OVERLAP0.619197-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.085124-
DOCK_PRE_RANK3.120625-
DOCK_PRIMARY_POSE_ID4662-
DOCK_PRIMARY_POSE_ID6708-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t10-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:THR74;A:TYR49-
DOCK_SCAFFOLDO=C(COc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDC(COc1ccccc1)=NN=Cc1ccccc1-
DOCK_SCORE-26.734500-
DOCK_SCORE-22.962400-
DOCK_SCORE_INTER-31.137900-
DOCK_SCORE_INTER-23.840100-
DOCK_SCORE_INTER_KCAL-7.437163-
DOCK_SCORE_INTER_KCAL-5.694113-
DOCK_SCORE_INTER_NORM-1.353820-
DOCK_SCORE_INTER_NORM-1.036530-
DOCK_SCORE_INTRA4.403390-
DOCK_SCORE_INTRA0.877691-
DOCK_SCORE_INTRA_KCAL1.051732-
DOCK_SCORE_INTRA_KCAL0.209633-
DOCK_SCORE_INTRA_NORM0.191452-
DOCK_SCORE_INTRA_NORM0.038160-
DOCK_SCORE_KCAL-6.385428-
DOCK_SCORE_KCAL-5.484477-
DOCK_SCORE_NORM-1.162370-
DOCK_SCORE_NORM-0.998365-
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_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC15H11BrCl2N2O3-
DOCK_SOURCE_FORMULAC15H11BrCl2N2O3-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP3.990600-
DOCK_SOURCE_LOGP4.830900-
DOCK_SOURCE_MW418.074000-
DOCK_SOURCE_MW418.074000-
DOCK_SOURCE_NAMEZ49580011-
DOCK_SOURCE_NAMEZ49580011-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA70.920000-
DOCK_SOURCE_TPSA74.410000-
DOCK_STRAIN_DELTA35.873169-
DOCK_STRAIN_DELTA37.918447-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT10-
EXACT_MASS415.933009672Da
FORMULAC15H11BrCl2N2O3-
HBA4-
HBD2-
LOGP3.9906000000000015-
MOL_WEIGHT418.0740000000002g/mol
QED_SCORE0.5702375892478788-
ROTATABLE_BONDS5-
TPSA70.92A^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
 1.1373899684697928 -26.7345 13 0.68 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.177235334590351 -22.9624 14 0.82 - 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
599 1.1373899684697928 -1.35382 -26.7345 5 15 13 0.68 0.50 0.40 0.40 - no geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 35.9 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
612 3.177235334590351 -1.03653 -22.9624 7 14 14 0.82 0.38 0.36 0.36 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 37.9 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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