FAIRMol

Z44868759

ID 813

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (12)
2D structure

SMILES: Oc1ccc(Br)cc1/C=N\Nc1nc2ccccc2[nH]1

Formula: C14H11BrN4O | MW: 331.17300000000006

LogP: 3.477000000000001 | TPSA: 73.30000000000001

HBA/HBD: 4/3 | RotB: 3

InChIKey: QVZBZEXZDHJZAW-PXNMLYILSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×3 H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base

Functional group

Phenol Bromine Imine

Ring system

Benzene ×2 Benzimidazole Imidazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.060960-
DOCK_BASE_INTER_RANK-1.486190-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_FINAL_RANK2.674374-
DOCK_FINAL_RANK1.920930-
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:MET1631-
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::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.638903-
DOCK_MAX_CLASH_OVERLAP0.637909-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK2.674374-
DOCK_PRE_RANK1.891312-
DOCK_PRIMARY_POSE_ID7595-
DOCK_PRIMARY_POSE_ID11542-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206-
DOCK_SCAFFOLDC(=NNc1nc2ccccc2[nH]1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1nc2ccccc2[nH]1)c1ccccc1-
DOCK_SCORE-16.543500-
DOCK_SCORE-28.283300-
DOCK_SCORE_INTER-21.219200-
DOCK_SCORE_INTER-29.723800-
DOCK_SCORE_INTER_KCAL-5.068121-
DOCK_SCORE_INTER_KCAL-7.099411-
DOCK_SCORE_INTER_NORM-1.060960-
DOCK_SCORE_INTER_NORM-1.486190-
DOCK_SCORE_INTRA4.675710-
DOCK_SCORE_INTRA1.440500-
DOCK_SCORE_INTRA_KCAL1.116775-
DOCK_SCORE_INTRA_KCAL0.344058-
DOCK_SCORE_INTRA_NORM0.233786-
DOCK_SCORE_INTRA_NORM0.072025-
DOCK_SCORE_KCAL-3.951349-
DOCK_SCORE_KCAL-6.755353-
DOCK_SCORE_NORM-0.827175-
DOCK_SCORE_NORM-1.414170-
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_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FORMULAC14H11BrN4O-
DOCK_SOURCE_FORMULAC14H11BrN4O-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP3.477000-
DOCK_SOURCE_LOGP3.477000-
DOCK_SOURCE_MW331.173000-
DOCK_SOURCE_MW331.173000-
DOCK_SOURCE_NAMEZ44868759-
DOCK_SOURCE_NAMEZ44868759-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA73.300000-
DOCK_SOURCE_TPSA73.300000-
DOCK_STRAIN_DELTA9.531689-
DOCK_STRAIN_DELTA12.493627-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT07-
EXACT_MASS330.011623072Da
FORMULAC14H11BrN4O-
HBA4-
HBD3-
LOGP3.477000000000001-
MOL_WEIGHT331.17300000000006g/mol
QED_SCORE0.508133242121825-
ROTATABLE_BONDS3-
TPSA73.30000000000001A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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 dockmulti_91311c650f2e_T07 8
native pose available
 1.9209297477053677 -28.2833 13 0.68 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 4
native pose available
 2.674373615127031 -16.5435 10 0.53 - Best pose
T07 — T07 8 poses · report dockmulti_91311c650f2e_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
1104 1.9209297477053677 -1.48619 -28.2833 8 14 13 0.68 0.50 0.40 0.40 - no geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 12.5 Open pose
1106 2.2046035467081206 -1.47574 -30.1511 5 12 12 0.63 0.50 0.40 0.40 - no geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 18.4 Open pose
1100 2.93502719037972 -1.53811 -29.1926 5 15 13 0.68 0.50 0.40 0.40 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 22.0 Open pose
1102 3.8256555715952345 -1.31947 -23.8277 6 12 12 0.63 0.50 0.40 0.40 - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 24.9 Open pose
1103 6.368962566910486 -1.58194 -72.5661 7 15 11 0.58 0.33 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 1 protein clash; very favorable intra outlier; moderate strain Δ 17.3 Open pose
1101 9.16777172798654 -1.17674 -18.044 6 15 10 0.53 0.33 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 18.6 Open pose
1099 9.607723910504175 -1.25355 -18.9327 6 15 10 0.53 0.33 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 19.6 Open pose
1105 9.679980882366747 -1.42721 -18.6893 5 15 10 0.53 0.33 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 17.1 Open pose
T04 — T04 4 poses · report dockmulti_91311c650f2e_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
1008 2.674373615127031 -1.06096 -16.5435 0 10 10 0.53 0.00 0.00 0.00 - no geometry warning; 8 clashes; 6 protein contact clashes Open pose
1006 4.093285467316733 -1.13435 -17.7219 1 10 10 0.53 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 15.1 Open pose
1007 5.311182866278844 -0.847626 -13.7104 0 10 10 0.53 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 12.8 Open pose
1005 6.7741787659630965 -1.02338 -66.8108 1 11 11 0.58 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; very favorable intra outlier Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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