FAIRMol

Z49536372

ID 454

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: Oc1ccc(/C=N\Nc2ccc3ccccc3c2)c(O)c1

Formula: C17H14N2O2 | MW: 278.31100000000004

LogP: 3.697000000000002 | TPSA: 64.85000000000001

HBA/HBD: 4/3 | RotB: 3

InChIKey: DPTJJWNFQHUYCX-WQRHYEAKSA-N

Recognized patterns

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

Bio motif

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

Functional group

Phenol ×2 Imine

Ring system

Benzene ×3 Naphthalene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.168580-
DOCK_BASE_INTER_RANK-1.236350-
DOCK_BASE_INTER_RANK-1.301380-
DOCK_BASE_INTER_RANK-1.582040-
DOCK_BASE_INTER_RANK-1.237300-
DOCK_BASE_INTER_RANK-1.171950-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK2.639117-
DOCK_FINAL_RANK3.589702-
DOCK_FINAL_RANK1.116595-
DOCK_FINAL_RANK0.445762-
DOCK_FINAL_RANK2.199368-
DOCK_FINAL_RANK0.032473-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.617304-
DOCK_MAX_CLASH_OVERLAP0.642787-
DOCK_MAX_CLASH_OVERLAP0.617269-
DOCK_MAX_CLASH_OVERLAP0.617300-
DOCK_MAX_CLASH_OVERLAP0.617346-
DOCK_MAX_CLASH_OVERLAP0.617379-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.426944-
DOCK_PRE_RANK2.611099-
DOCK_PRE_RANK0.011290-
DOCK_PRE_RANK2.174338-
DOCK_PRE_RANK3.573920-
DOCK_PRE_RANK1.085371-
DOCK_PRIMARY_POSE_ID1824-
DOCK_PRIMARY_POSE_ID10012-
DOCK_PRIMARY_POSE_ID1170-
DOCK_PRIMARY_POSE_ID497-
DOCK_PRIMARY_POSE_ID14012-
DOCK_PRIMARY_POSE_ID4481-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t01-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO93-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1ccc2ccccc2c1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ccc2ccccc2c1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ccc2ccccc2c1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ccc2ccccc2c1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ccc2ccccc2c1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ccc2ccccc2c1)c1ccccc1-
DOCK_SCORE-32.313000-
DOCK_SCORE-21.182900-
DOCK_SCORE-25.547000-
DOCK_SCORE-26.002500-
DOCK_SCORE-20.004900-
DOCK_SCORE-24.145600-
DOCK_SCORE_INTER-33.222900-
DOCK_SCORE_INTER-24.611000-
DOCK_SCORE_INTER-25.983300-
DOCK_SCORE_INTER-24.540200-
DOCK_SCORE_INTER-27.328900-
DOCK_SCORE_INTER-25.963300-
DOCK_SCORE_INTER_KCAL-6.527398-
DOCK_SCORE_INTER_KCAL-5.878239-
DOCK_SCORE_INTER_KCAL-7.935157-
DOCK_SCORE_INTER_KCAL-6.201230-
DOCK_SCORE_INTER_KCAL-5.861329-
DOCK_SCORE_INTER_KCAL-6.206007-
DOCK_SCORE_INTER_NORM-1.236350-
DOCK_SCORE_INTER_NORM-1.301380-
DOCK_SCORE_INTER_NORM-1.168580-
DOCK_SCORE_INTER_NORM-1.237300-
DOCK_SCORE_INTER_NORM-1.582040-
DOCK_SCORE_INTER_NORM-1.171950-
DOCK_SCORE_INTRA1.837630-
DOCK_SCORE_INTRA0.909874-
DOCK_SCORE_INTRA1.781970-
DOCK_SCORE_INTRA3.357330-
DOCK_SCORE_INTRA-0.039193-
DOCK_SCORE_INTRA4.606100-
DOCK_SCORE_INTRA_KCAL0.438911-
DOCK_SCORE_INTRA_KCAL0.217320-
DOCK_SCORE_INTRA_KCAL1.100149-
DOCK_SCORE_INTRA_KCAL0.425616-
DOCK_SCORE_INTRA_KCAL-0.009361-
DOCK_SCORE_INTRA_KCAL0.801885-
DOCK_SCORE_INTRA_NORM0.043327-
DOCK_SCORE_INTRA_NORM0.084856-
DOCK_SCORE_INTRA_NORM-0.001866-
DOCK_SCORE_INTRA_NORM0.087506-
DOCK_SCORE_INTRA_NORM0.159873-
DOCK_SCORE_INTRA_NORM0.219338-
DOCK_SCORE_KCAL-4.778090-
DOCK_SCORE_KCAL-6.210593-
DOCK_SCORE_KCAL-6.101799-
DOCK_SCORE_KCAL-5.767080-
DOCK_SCORE_KCAL-7.717831-
DOCK_SCORE_KCAL-5.059451-
DOCK_SCORE_NORM-1.216520-
DOCK_SCORE_NORM-1.238220-
DOCK_SCORE_NORM-1.538720-
DOCK_SCORE_NORM-0.952613-
DOCK_SCORE_NORM-1.149790-
DOCK_SCORE_NORM-1.008710-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H14N2O2-
DOCK_SOURCE_FORMULAC17H14N2O2-
DOCK_SOURCE_FORMULAC17H14N2O2-
DOCK_SOURCE_FORMULAC17H14N2O2-
DOCK_SOURCE_FORMULAC17H14N2O2-
DOCK_SOURCE_FORMULAC17H14N2O2-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP3.697000-
DOCK_SOURCE_LOGP3.697000-
DOCK_SOURCE_LOGP3.697000-
DOCK_SOURCE_LOGP3.697000-
DOCK_SOURCE_LOGP3.697000-
DOCK_SOURCE_LOGP3.697000-
DOCK_SOURCE_MW278.311000-
DOCK_SOURCE_MW278.311000-
DOCK_SOURCE_MW278.311000-
DOCK_SOURCE_MW278.311000-
DOCK_SOURCE_MW278.311000-
DOCK_SOURCE_MW278.311000-
DOCK_SOURCE_NAMEZ49536372-
DOCK_SOURCE_NAMEZ49536372-
DOCK_SOURCE_NAMEZ49536372-
DOCK_SOURCE_NAMEZ49536372-
DOCK_SOURCE_NAMEZ49536372-
DOCK_SOURCE_NAMEZ49536372-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA64.850000-
DOCK_SOURCE_TPSA64.850000-
DOCK_SOURCE_TPSA64.850000-
DOCK_SOURCE_TPSA64.850000-
DOCK_SOURCE_TPSA64.850000-
DOCK_SOURCE_TPSA64.850000-
DOCK_STRAIN_DELTA22.203573-
DOCK_STRAIN_DELTA20.044359-
DOCK_STRAIN_DELTA16.970393-
DOCK_STRAIN_DELTA14.865204-
DOCK_STRAIN_DELTA24.350089-
DOCK_STRAIN_DELTA11.832498-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT21-
DOCK_TARGETT03-
DOCK_TARGETT02-
DOCK_TARGETT01-
DOCK_TARGETT15-
DOCK_TARGETT07-
EXACT_MASS278.105527688Da
FORMULAC17H14N2O2-
HBA4-
HBD3-
LOGP3.697000000000002-
MOL_WEIGHT278.31100000000004g/mol
QED_SCORE0.5053605964217702-
ROTATABLE_BONDS3-
TPSA64.85000000000001A^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
 0.03247301991387262 -32.313 15 0.79 - Best pose
T02 T02 selection_import_t02 1
native pose available
 0.44576200602707305 -26.0025 14 0.67 - Best pose
T21 T21 selection_import_t21 1
native pose available
 1.1165945291874089 -21.1829 11 0.79 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.199368054563858 -20.0049 7 0.54 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.63911690871143 -24.1456 16 0.76 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.5897017914932636 -25.547 6 0.30 - 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
418 0.03247301991387262 -1.58204 -32.313 7 17 15 0.79 0.67 0.60 0.60 - no geometry warning; 12 clashes; 1 protein contact clash; 2 severe cofactor-context clashes Open pose
T02 — T02 1 poses · report selection_import_t02
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
492 0.44576200602707305 -1.23635 -26.0025 3 14 14 0.67 0.00 0.00 0.00 - no geometry warning; 12 clashes; 2 protein contact clashes; 1 severe cofactor-context clash Open pose
T21 — T21 1 poses · report selection_import_t21
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
454 1.1165945291874089 -1.16858 -21.1829 9 15 11 0.79 0.58 0.78 0.75 - no geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 24.4 Open pose
T15 — T15 1 poses · report selection_import_t15
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
526 2.199368054563858 -1.17195 -20.0049 4 14 7 0.54 - - - - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 20.0 Open pose
T01 — T01 1 poses · report selection_import_t01
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
497 2.63911690871143 -1.2373 -24.1456 5 16 16 0.76 0.00 0.00 0.00 - no geometry warning; 12 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 22.2 Open 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
469 3.5897017914932636 -1.30138 -25.547 6 9 6 0.30 0.14 0.20 0.20 - no geometry warning; 11 clashes; 3 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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