FAIRMol

Z1551967334

ID 1082

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

SMILES: CCCc1[nH+]c2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1

Formula: C33H31N4O2+ | MW: 515.6370000000003

LogP: 6.683520000000006 | TPSA: 74.19

HBA/HBD: 2/1 | RotB: 7

InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

Biphenyl H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×4 Metal chelator

Functional group

Carbonyl Carboxylic acid

Ring system

Benzene ×4 Benzimidazole Imidazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.690797-
DOCK_BASE_INTER_RANK-0.679704-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK0.928238-
DOCK_FINAL_RANK1.183762-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER861-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.640432-
DOCK_MAX_CLASH_OVERLAP0.640377-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.900484-
DOCK_PRE_RANK1.161541-
DOCK_PRIMARY_POSE_ID1996-
DOCK_PRIMARY_POSE_ID6043-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t09-
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:PRO88;A:SER86;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:PRO93;B:SER44;B:SER86;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_SCAFFOLDc1ccc(-c2ccc(Cn3c[nH+]c4ccc(-c5nc6ccccc6[nH]5)cc43)cc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccc(Cn3c[nH+]c4ccc(-c5nc6ccccc6[nH]5)cc43)cc2)cc1-
DOCK_SCORE-29.826500-
DOCK_SCORE-30.631600-
DOCK_SCORE_INTER-26.941100-
DOCK_SCORE_INTER-26.508400-
DOCK_SCORE_INTER_KCAL-6.434774-
DOCK_SCORE_INTER_KCAL-6.331425-
DOCK_SCORE_INTER_NORM-0.690797-
DOCK_SCORE_INTER_NORM-0.679704-
DOCK_SCORE_INTRA-2.885370-
DOCK_SCORE_INTRA-4.123190-
DOCK_SCORE_INTRA_KCAL-0.689159-
DOCK_SCORE_INTRA_KCAL-0.984807-
DOCK_SCORE_INTRA_NORM-0.073984-
DOCK_SCORE_INTRA_NORM-0.105723-
DOCK_SCORE_KCAL-7.123940-
DOCK_SCORE_KCAL-7.316235-
DOCK_SCORE_NORM-0.764781-
DOCK_SCORE_NORM-0.785427-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC33H31N4O2+-
DOCK_SOURCE_FORMULAC33H31N4O2+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_LOGP6.683520-
DOCK_SOURCE_LOGP6.683520-
DOCK_SOURCE_MW515.637000-
DOCK_SOURCE_MW515.637000-
DOCK_SOURCE_NAMEZ1551967334-
DOCK_SOURCE_NAMEZ1551967334-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA74.190000-
DOCK_SOURCE_TPSA74.190000-
DOCK_STRAIN_DELTA22.019383-
DOCK_STRAIN_DELTA17.838756-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT09-
EXACT_MASS515.2441526520901Da
FORMULAC33H31N4O2+-
HBA2-
HBD1-
LOGP6.683520000000006-
MOL_WEIGHT515.6370000000003g/mol
QED_SCORE0.2575952058017164-
ROTATABLE_BONDS7-
TPSA74.19A^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
T03 T03 selection_import_t03 1
native pose available
 0.9282376030735032 -29.8265 17 0.85 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.1837622349404375 -30.6316 17 0.81 - Best 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
641 0.9282376030735032 -0.690797 -29.8265 1 18 17 0.85 0.00 0.00 0.00 - no geometry warning; 15 clashes; moderate strain Δ 22.0 Open pose
T09 — T09 1 poses · report selection_import_t09
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
625 1.1837622349404375 -0.679704 -30.6316 1 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 16 clashes; 1 protein contact 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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