FAIRMol

ulfkktlib_1367

ID 3000

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

SMILES: O=C(NCC(=O)N1CC(=O)/C(=C\Nc2ccccc2Br)C1=O)OCc1ccccc1

Formula: C21H18BrN3O5 | MW: 472.29500000000024

LogP: 2.6092000000000004 | TPSA: 104.81000000000002

HBA/HBD: 6/2 | RotB: 6

InChIKey: KPQLBQGFGRQRTM-XNTDXEJSSA-N

Recognized patterns

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

Bio motif

Acrylamide Peptide backbone Michael acceptor ×2 Hinge binder (C=O-NH) Hinge binder (NH-C=O) N-Methyl amide ×4 Aza-Michael acceptor H-bond acceptor N H-bond acceptor O ×5 H-bond donor ×2 Gatekeeper aromatic ×2 Ionizable base Michael acceptor (extended) ×2 Metal chelator ×4 Retro-amide ×2 P-gp efflux flag

Functional group

Carbonyl ×4 Amide ×3 Ketone Ester Secondary amine ×2 Tertiary amine Lactam ×2 Bromine Carbamate Imide Enone ×2 Ether Alkene

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.063270-
DOCK_BASE_INTER_RANK-0.691242-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK0.563099-
DOCK_FINAL_RANK1.860902-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.622139-
DOCK_MAX_CLASH_OVERLAP0.622087-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.523697-
DOCK_PRE_RANK1.826275-
DOCK_PRIMARY_POSE_ID4945-
DOCK_PRIMARY_POSE_ID11746-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(NCC(=O)N1CC(=O)C(=CNc2ccccc2)C1=O)OCc1ccccc1-
DOCK_SCAFFOLDO=C(NCC(=O)N1CC(=O)C(=CNc2ccccc2)C1=O)OCc1ccccc1-
DOCK_SCORE-30.298400-
DOCK_SCORE-16.139700-
DOCK_SCORE_INTER-31.898000-
DOCK_SCORE_INTER-20.737200-
DOCK_SCORE_INTER_KCAL-7.618710-
DOCK_SCORE_INTER_KCAL-4.952997-
DOCK_SCORE_INTER_NORM-1.063270-
DOCK_SCORE_INTER_NORM-0.691242-
DOCK_SCORE_INTRA1.589580-
DOCK_SCORE_INTRA4.597580-
DOCK_SCORE_INTRA_KCAL0.379665-
DOCK_SCORE_INTRA_KCAL1.098114-
DOCK_SCORE_INTRA_NORM0.052986-
DOCK_SCORE_INTRA_NORM0.153253-
DOCK_SCORE_KCAL-7.236652-
DOCK_SCORE_KCAL-3.854903-
DOCK_SCORE_NORM-1.009950-
DOCK_SCORE_NORM-0.537989-
DOCK_SCORE_RESTR0.010062-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000335-
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_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H18BrN3O5-
DOCK_SOURCE_FORMULAC21H18BrN3O5-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP2.609200-
DOCK_SOURCE_LOGP2.609200-
DOCK_SOURCE_MW472.295000-
DOCK_SOURCE_MW472.295000-
DOCK_SOURCE_NAMEulfkktlib_1367-
DOCK_SOURCE_NAMEulfkktlib_1367-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA104.810000-
DOCK_SOURCE_TPSA104.810000-
DOCK_STRAIN_DELTA29.246284-
DOCK_STRAIN_DELTA26.474890-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT08-
DOCK_TARGETT18-
EXACT_MASS471.0429827759999Da
FORMULAC21H18BrN3O5-
HBA6-
HBD2-
LOGP2.6092000000000004-
MOL_WEIGHT472.29500000000024g/mol
QED_SCORE0.49502525647034556-
ROTATABLE_BONDS6-
TPSA104.81000000000002A^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
T08 T08 selection_import_t08 1
native pose available
 0.5630994161905085 -30.2984 13 0.68 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.8609023456129228 -16.1397 8 0.62 - Best pose
T08 — T08 1 poses · report selection_import_t08
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
204 0.5630994161905085 -1.06327 -30.2984 6 16 13 0.68 0.17 0.20 0.60 - no geometry warning; 11 clashes; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 29.2 Open pose
T18 — T18 1 poses · report selection_import_t18
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
225 1.8609023456129228 -0.691242 -16.1397 8 14 8 0.62 - - - - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 26.5 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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