FAIRMol

ulfkktlib_903

ID 208

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

SMILES: O=C(CNC(=O)c1ccccc1)N/C=C1N=C(/C(=C/c2ccccc2)NC(=O)c2ccccc2)OC/1=O

Formula: C28H22N4O5 | MW: 494.5070000000003

LogP: 2.8004000000000007 | TPSA: 125.95999999999998

HBA/HBD: 6/3 | RotB: 8

InChIKey: OJZOCBKRYRWPTM-SWRBISBUSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Michael acceptor (extended) Clear highlight

Bio motif

Peptide backbone Michael acceptor Hinge binder (C=O-NH) ×3 Hinge binder (NH-C=O) ×3 Aza-Michael acceptor ×2 H-bond acceptor N H-bond acceptor O ×5 H-bond donor ×3 Gatekeeper aromatic ×3 Michael acceptor (extended) Metal chelator ×5 Retro-amide

Functional group

Carbonyl ×4 Amide ×3 Ester Secondary amine ×3 Lactone Enone Imine Ether Alkene ×2

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.707796-
DOCK_BASE_INTER_RANK-0.812406-
DOCK_BASE_INTER_RANK-0.778194-
DOCK_BASE_INTER_RANK-0.683388-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK1.534356-
DOCK_FINAL_RANK2.226471-
DOCK_FINAL_RANK3.487490-
DOCK_FINAL_RANK2.492677-
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:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS641-
DOCK_IFP::A:LYS641-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_INTRA_OUTLIER_SIDElow-
DOCK_MAX_CLASH_OVERLAP0.612057-
DOCK_MAX_CLASH_OVERLAP0.612109-
DOCK_MAX_CLASH_OVERLAP0.612123-
DOCK_MAX_CLASH_OVERLAP0.617065-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.494451-
DOCK_PRE_RANK2.181696-
DOCK_PRE_RANK3.431071-
DOCK_PRE_RANK2.414484-
DOCK_PRIMARY_POSE_ID274-
DOCK_PRIMARY_POSE_ID929-
DOCK_PRIMARY_POSE_ID1587-
DOCK_PRIMARY_POSE_ID6956-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t11-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ILE61;A:ILE8;A:LEU68;A:LYS64;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLN36;A:ILE61;A:ILE8;A:LEU68;A:LYS64;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:TRP47;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLN220;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_SCAFFOLDO=C(CNC(=O)c1ccccc1)NC=C1N=C(C(=Cc2ccccc2)NC(=O)c2ccccc2)OC1=O-
DOCK_SCAFFOLDO=C(CNC(=O)c1ccccc1)NC=C1N=C(C(=Cc2ccccc2)NC(=O)c2ccccc2)OC1=O-
DOCK_SCAFFOLDO=C(CNC(=O)c1ccccc1)NC=C1N=C(C(=Cc2ccccc2)NC(=O)c2ccccc2)OC1=O-
DOCK_SCAFFOLDO=C(CNC(=O)c1ccccc1)NC=C1N=C(C(=Cc2ccccc2)N=Cc2ccccc2)OC1=O-
DOCK_SCORE-25.466800-
DOCK_SCORE-26.954700-
DOCK_SCORE-29.732100-
DOCK_SCORE-47.337600-
DOCK_SCORE_INTER-26.188400-
DOCK_SCORE_INTER-30.059000-
DOCK_SCORE_INTER-28.793200-
DOCK_SCORE_INTER-25.285300-
DOCK_SCORE_INTER_KCAL-6.254995-
DOCK_SCORE_INTER_KCAL-7.179472-
DOCK_SCORE_INTER_KCAL-6.877141-
DOCK_SCORE_INTER_KCAL-6.039293-
DOCK_SCORE_INTER_NORM-0.707796-
DOCK_SCORE_INTER_NORM-0.812406-
DOCK_SCORE_INTER_NORM-0.778194-
DOCK_SCORE_INTER_NORM-0.683388-
DOCK_SCORE_INTRA0.721603-
DOCK_SCORE_INTRA3.104330-
DOCK_SCORE_INTRA-0.938922-
DOCK_SCORE_INTRA-22.052300-
DOCK_SCORE_INTRA_KCAL0.172352-
DOCK_SCORE_INTRA_KCAL0.741457-
DOCK_SCORE_INTRA_KCAL-0.224258-
DOCK_SCORE_INTRA_KCAL-5.267104-
DOCK_SCORE_INTRA_NORM0.019503-
DOCK_SCORE_INTRA_NORM0.083901-
DOCK_SCORE_INTRA_NORM-0.025376-
DOCK_SCORE_INTRA_NORM-0.596007-
DOCK_SCORE_KCAL-6.082643-
DOCK_SCORE_KCAL-6.438022-
DOCK_SCORE_KCAL-7.101393-
DOCK_SCORE_KCAL-11.306396-
DOCK_SCORE_NORM-0.688293-
DOCK_SCORE_NORM-0.728505-
DOCK_SCORE_NORM-0.803570-
DOCK_SCORE_NORM-1.279390-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC28H22N4O5-
DOCK_SOURCE_FORMULAC28H22N4O5-
DOCK_SOURCE_FORMULAC28H22N4O5-
DOCK_SOURCE_FORMULAC28H22N4O5-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP2.800400-
DOCK_SOURCE_LOGP2.800400-
DOCK_SOURCE_LOGP2.800400-
DOCK_SOURCE_LOGP3.375200-
DOCK_SOURCE_MW494.507000-
DOCK_SOURCE_MW494.507000-
DOCK_SOURCE_MW494.507000-
DOCK_SOURCE_MW494.507000-
DOCK_SOURCE_NAMEulfkktlib_903-
DOCK_SOURCE_NAMEulfkktlib_903-
DOCK_SOURCE_NAMEulfkktlib_903-
DOCK_SOURCE_NAMEulfkktlib_903-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA125.960000-
DOCK_SOURCE_TPSA125.960000-
DOCK_SOURCE_TPSA125.960000-
DOCK_SOURCE_TPSA129.450000-
DOCK_STRAIN_DELTA29.525618-
DOCK_STRAIN_DELTA32.137784-
DOCK_STRAIN_DELTA37.829942-
DOCK_STRAIN_DELTA47.230002-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT11-
EXACT_MASS494.1590198039999Da
FORMULAC28H22N4O5-
HBA6-
HBD3-
LOGP2.8004000000000007-
MOL_WEIGHT494.5070000000003g/mol
QED_SCORE0.32801230776678736-
ROTATABLE_BONDS8-
TPSA125.95999999999998A^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
T01 T01 selection_import_t01 1
native pose available
 1.5343558782166318 -25.4668 14 0.67 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.2264712251249796 -26.9547 15 0.71 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.4926765076912942 -47.3376 13 0.72 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.4874898592347314 -29.7321 8 0.40 - Best 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
274 1.5343558782166318 -0.707796 -25.4668 2 17 14 0.67 0.40 0.40 0.40 - no geometry warning; 16 clashes; 3 protein contact clashes; moderate strain Δ 29.5 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
251 2.2264712251249796 -0.812406 -26.9547 3 18 15 0.71 0.40 0.40 0.40 - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 32.1 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
182 2.4926765076912942 -0.683388 -47.3376 6 17 13 0.72 0.40 0.40 0.50 - no geometry warning; 17 clashes; 7 protein contact clashes; very favorable intra outlier; high strain Δ 47.2 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
232 3.4874898592347314 -0.778194 -29.7321 3 13 8 0.40 0.29 0.20 0.20 - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 37.8 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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