FAIRMol

Z56935326

ID 3820

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: Oc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)c1

Formula: C33H24N2O | MW: 464.56800000000015

LogP: 8.450300000000006 | TPSA: 48.910000000000004

HBA/HBD: 2/2 | RotB: 5

InChIKey: JTVSGRFYVCXWNC-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Biphenyl ×2 H-bond acceptor N ×2 H-bond donor ×2 Gatekeeper aromatic ×5

Functional group

Phenol

Ring system

Benzene ×5 Imidazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.807567-
DOCK_BASE_INTER_RANK-0.721979-
DOCK_BASE_INTER_RANK-0.891214-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK4.176813-
DOCK_FINAL_RANK2.283422-
DOCK_FINAL_RANK1.715633-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1281-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3361-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.619158-
DOCK_MAX_CLASH_OVERLAP0.619093-
DOCK_MAX_CLASH_OVERLAP0.619167-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.158251-
DOCK_PRE_RANK2.258446-
DOCK_PRE_RANK1.699319-
DOCK_PRIMARY_POSE_ID7411-
DOCK_PRIMARY_POSE_ID9426-
DOCK_PRIMARY_POSE_ID14884-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:LEU339;A:LYS51;A:MET386;A:PHE383;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LYS127;A:LYS128;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDc1ccc(-c2ccc(-c3nc(-c4ccccc4)[nH]c3-c3ccc(-c4ccccc4)cc3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccc(-c3nc(-c4ccccc4)[nH]c3-c3ccc(-c4ccccc4)cc3)cc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccc(-c3nc(-c4ccccc4)[nH]c3-c3ccc(-c4ccccc4)cc3)cc2)cc1-
DOCK_SCORE-23.498400-
DOCK_SCORE-17.978100-
DOCK_SCORE-31.098300-
DOCK_SCORE_INTER-29.072400-
DOCK_SCORE_INTER-25.991200-
DOCK_SCORE_INTER-32.083700-
DOCK_SCORE_INTER_KCAL-6.943826-
DOCK_SCORE_INTER_KCAL-6.207894-
DOCK_SCORE_INTER_KCAL-7.663063-
DOCK_SCORE_INTER_NORM-0.807567-
DOCK_SCORE_INTER_NORM-0.721979-
DOCK_SCORE_INTER_NORM-0.891214-
DOCK_SCORE_INTRA5.574010-
DOCK_SCORE_INTRA7.862000-
DOCK_SCORE_INTRA0.985372-
DOCK_SCORE_INTRA_KCAL1.331330-
DOCK_SCORE_INTRA_KCAL1.877807-
DOCK_SCORE_INTRA_KCAL0.235352-
DOCK_SCORE_INTRA_NORM0.154834-
DOCK_SCORE_INTRA_NORM0.218389-
DOCK_SCORE_INTRA_NORM0.027371-
DOCK_SCORE_KCAL-5.612499-
DOCK_SCORE_KCAL-4.293997-
DOCK_SCORE_KCAL-7.427705-
DOCK_SCORE_NORM-0.652734-
DOCK_SCORE_NORM-0.499391-
DOCK_SCORE_NORM-0.863843-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.151156-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.004199-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC33H24N2O-
DOCK_SOURCE_FORMULAC33H24N2O-
DOCK_SOURCE_FORMULAC33H24N2O-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP8.450300-
DOCK_SOURCE_LOGP8.450300-
DOCK_SOURCE_LOGP8.450300-
DOCK_SOURCE_MW464.568000-
DOCK_SOURCE_MW464.568000-
DOCK_SOURCE_MW464.568000-
DOCK_SOURCE_NAMEZ56935326-
DOCK_SOURCE_NAMEZ56935326-
DOCK_SOURCE_NAMEZ56935326-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA48.910000-
DOCK_SOURCE_TPSA48.910000-
DOCK_SOURCE_TPSA48.910000-
DOCK_STRAIN_DELTA14.625109-
DOCK_STRAIN_DELTA20.004065-
DOCK_STRAIN_DELTA12.396247-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT22-
EXACT_MASS464.188863388Da
FORMULAC33H24N2O-
HBA2-
HBD2-
LOGP8.450300000000006-
MOL_WEIGHT464.56800000000015g/mol
QED_SCORE0.2688221595479379-
ROTATABLE_BONDS5-
TPSA48.910000000000004A^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
T22 T22 selection_import_t22 1
native pose available
 1.7156329818132328 -31.0983 15 0.71 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.2834219032557037 -17.9781 8 0.53 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.176813228467483 -23.4984 16 0.89 - Best pose
T22 — T22 1 poses · report selection_import_t22
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
646 1.7156329818132328 -0.891214 -31.0983 4 20 15 0.71 0.20 0.27 0.27 - no geometry warning; 18 clashes; 4 protein contact clashes Open pose
T14 — T14 1 poses · report selection_import_t14
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
618 2.2834219032557037 -0.721979 -17.9781 5 13 8 0.53 0.17 0.40 0.40 - no geometry warning; 17 clashes; 7 protein contact clashes; moderate strain Δ 20.0 Open pose
T11 — T11 1 poses · report selection_import_t11
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
637 4.176813228467483 -0.807567 -23.4984 3 16 16 0.89 0.20 0.20 0.25 - no geometry warning; 17 clashes; 2 protein 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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