FAIRMol

ulfkktlib_491

ID 2733

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: Cc1cc(NC(=O)c2ccccc2)c(=O)n(CC(N)=O)c1

Formula: C15H15N3O3 | MW: 285.30300000000005

LogP: 0.8943199999999993 | TPSA: 94.19

HBA/HBD: 3/2 | RotB: 4

InChIKey: YSZFTSPVJABHGY-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O ×3 H-bond donor ×2 Gatekeeper aromatic Metal chelator ×2

Functional group

Carbonyl ×2 Amide ×2 Primary amine Secondary amine

Ring system

Benzene Pyridine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.543240-
DOCK_BASE_INTER_RANK-1.530940-
DOCK_BASE_INTER_RANK-1.205170-
DOCK_BASE_INTER_RANK-1.198890-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID10-
DOCK_FINAL_RANK0.345273-
DOCK_FINAL_RANK1.165717-
DOCK_FINAL_RANK2.703413-
DOCK_FINAL_RANK2.860267-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1641-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.672310-
DOCK_MAX_CLASH_OVERLAP0.672412-
DOCK_MAX_CLASH_OVERLAP0.672415-
DOCK_MAX_CLASH_OVERLAP0.672474-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK0.314337-
DOCK_PRE_RANK1.135414-
DOCK_PRE_RANK2.676986-
DOCK_PRE_RANK2.833658-
DOCK_PRIMARY_POSE_ID4218-
DOCK_PRIMARY_POSE_ID6210-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t10-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TYR174;A:VAL164-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TYR174;A:VAL164-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49-
DOCK_SCAFFOLDO=C(Nc1ccc[nH]c1=O)c1ccccc1-
DOCK_SCAFFOLDO=C(Nc1ccc[nH]c1=O)c1ccccc1-
DOCK_SCAFFOLDO=C(Nc1ccc[nH]c1=O)c1ccccc1-
DOCK_SCAFFOLDO=C(Nc1ccc[nH]c1=O)c1ccccc1-
DOCK_SCORE-26.644200-
DOCK_SCORE-26.616500-
DOCK_SCORE-21.955800-
DOCK_SCORE-21.958300-
DOCK_SCORE_INTER-32.408100-
DOCK_SCORE_INTER-32.149800-
DOCK_SCORE_INTER-25.308600-
DOCK_SCORE_INTER-25.176600-
DOCK_SCORE_INTER_KCAL-7.740545-
DOCK_SCORE_INTER_KCAL-7.678851-
DOCK_SCORE_INTER_KCAL-6.044858-
DOCK_SCORE_INTER_KCAL-6.013330-
DOCK_SCORE_INTER_NORM-1.543240-
DOCK_SCORE_INTER_NORM-1.530940-
DOCK_SCORE_INTER_NORM-1.205170-
DOCK_SCORE_INTER_NORM-1.198890-
DOCK_SCORE_INTRA5.763900-
DOCK_SCORE_INTRA5.533290-
DOCK_SCORE_INTRA3.352860-
DOCK_SCORE_INTRA3.218320-
DOCK_SCORE_INTRA_KCAL1.376684-
DOCK_SCORE_INTRA_KCAL1.321604-
DOCK_SCORE_INTRA_KCAL0.800817-
DOCK_SCORE_INTRA_KCAL0.768683-
DOCK_SCORE_INTRA_NORM0.274471-
DOCK_SCORE_INTRA_NORM0.263490-
DOCK_SCORE_INTRA_NORM0.159660-
DOCK_SCORE_INTRA_NORM0.153254-
DOCK_SCORE_KCAL-6.363861-
DOCK_SCORE_KCAL-6.357245-
DOCK_SCORE_KCAL-5.244055-
DOCK_SCORE_KCAL-5.244652-
DOCK_SCORE_NORM-1.268770-
DOCK_SCORE_NORM-1.267450-
DOCK_SCORE_NORM-1.045510-
DOCK_SCORE_NORM-1.045630-
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_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_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_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC15H15N3O3-
DOCK_SOURCE_FORMULAC15H15N3O3-
DOCK_SOURCE_FORMULAC15H15N3O3-
DOCK_SOURCE_FORMULAC15H15N3O3-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP0.894320-
DOCK_SOURCE_LOGP0.894320-
DOCK_SOURCE_LOGP0.894320-
DOCK_SOURCE_LOGP0.894320-
DOCK_SOURCE_MW285.303000-
DOCK_SOURCE_MW285.303000-
DOCK_SOURCE_MW285.303000-
DOCK_SOURCE_MW285.303000-
DOCK_SOURCE_NAMEulfkktlib_491-
DOCK_SOURCE_NAMEulfkktlib_490-
DOCK_SOURCE_NAMEulfkktlib_491-
DOCK_SOURCE_NAMEulfkktlib_490-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA94.190000-
DOCK_SOURCE_TPSA94.190000-
DOCK_SOURCE_TPSA94.190000-
DOCK_SOURCE_TPSA94.190000-
DOCK_STRAIN_DELTA24.163740-
DOCK_STRAIN_DELTA23.749785-
DOCK_STRAIN_DELTA21.075731-
DOCK_STRAIN_DELTA21.206951-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT07-
DOCK_TARGETT07-
DOCK_TARGETT10-
DOCK_TARGETT10-
EXACT_MASS285.11134134Da
FORMULAC15H15N3O3-
HBA3-
HBD2-
LOGP0.8943199999999993-
MOL_WEIGHT285.30300000000005g/mol
QED_SCORE0.8732327383420745-
ROTATABLE_BONDS4-
TPSA94.19A^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
T07 T07 selection_import_t07 2
native pose available
 0.34527282581665664 -26.6442 10 0.53 - Best pose
T10 T10 selection_import_t10 2
native pose available
 2.703413270168929 -21.9558 15 0.88 - Best pose
T07 — T07 2 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
156 0.34527282581665664 -1.54324 -26.6442 5 14 10 0.53 0.50 0.40 0.60 - no geometry warning; 8 clashes; 5 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 24.2 Open pose
155 1.1657172677993823 -1.53094 -26.6165 5 14 10 0.53 0.50 0.40 0.60 - no geometry warning; 8 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 23.7 Open pose
T10 — T10 2 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
115 2.703413270168929 -1.20517 -21.9558 13 15 15 0.88 0.69 0.73 0.73 - no geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 21.1 Open pose
114 2.8602671135919517 -1.19889 -21.9583 13 15 15 0.88 0.69 0.73 0.73 - no geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 21.2 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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