FAIRMol

ulfkktlib_2970

ID 3019

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

SMILES: CO/C(O)=C(/C=N/NC(=S)Nc1cccc(Cl)c1)CNC(=O)c1ccccc1

Formula: C19H19ClN4O3S | MW: 418.9060000000002

LogP: 3.4582000000000015 | TPSA: 94.98000000000002

HBA/HBD: 5/4 | RotB: 7

InChIKey: VZFLOLVRTXWZAE-FMXBUNSSSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine ×2 Chlorine Imine Ether Thioamide ×2 Alkene Enol ether ×2

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.223640-
DOCK_BASE_INTER_RANK-1.170860-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK0.736683-
DOCK_FINAL_RANK1.828929-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::C:ALA3381-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.610889-
DOCK_MAX_CLASH_OVERLAP0.610941-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.688801-
DOCK_PRE_RANK1.781983-
DOCK_PRIMARY_POSE_ID4967-
DOCK_PRIMARY_POSE_ID12440-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER14;C:SER364;C:THR335;C:THR51-
DOCK_SCAFFOLDC=C(C=NNC(=S)Nc1ccccc1)CNC(=O)c1ccccc1-
DOCK_SCAFFOLDC=C(C=NNC(=S)Nc1ccccc1)CNC(=O)c1ccccc1-
DOCK_SCORE-28.323400-
DOCK_SCORE-34.741500-
DOCK_SCORE_INTER-34.261800-
DOCK_SCORE_INTER-32.784200-
DOCK_SCORE_INTER_KCAL-8.183294-
DOCK_SCORE_INTER_KCAL-7.830375-
DOCK_SCORE_INTER_NORM-1.223640-
DOCK_SCORE_INTER_NORM-1.170860-
DOCK_SCORE_INTRA5.860630-
DOCK_SCORE_INTRA-2.335800-
DOCK_SCORE_INTRA_KCAL1.399788-
DOCK_SCORE_INTRA_KCAL-0.557896-
DOCK_SCORE_INTRA_NORM0.209308-
DOCK_SCORE_INTRA_NORM-0.083422-
DOCK_SCORE_KCAL-6.764931-
DOCK_SCORE_KCAL-8.297868-
DOCK_SCORE_NORM-1.011550-
DOCK_SCORE_NORM-1.240770-
DOCK_SCORE_RESTR0.077825-
DOCK_SCORE_RESTR0.378565-
DOCK_SCORE_RESTR_NORM0.002779-
DOCK_SCORE_RESTR_NORM0.013520-
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_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H19ClN4O3S-
DOCK_SOURCE_FORMULAC19H19ClN4O3S-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP3.458200-
DOCK_SOURCE_LOGP3.458200-
DOCK_SOURCE_MW418.906000-
DOCK_SOURCE_MW418.906000-
DOCK_SOURCE_NAMEulfkktlib_2970-
DOCK_SOURCE_NAMEulfkktlib_2970-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA94.980000-
DOCK_SOURCE_TPSA94.980000-
DOCK_STRAIN_DELTA33.723516-
DOCK_STRAIN_DELTA33.251830-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT19-
EXACT_MASS418.08663914799996Da
FORMULAC19H19ClN4O3S-
HBA5-
HBD4-
LOGP3.4582000000000015-
MOL_WEIGHT418.9060000000002g/mol
QED_SCORE0.2379281793874026-
ROTATABLE_BONDS7-
TPSA94.98000000000002A^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
 0.7366827428044928 -28.3234 9 0.47 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.8289290922870953 -34.7415 8 0.30 - 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
226 0.7366827428044928 -1.22364 -28.3234 11 12 9 0.47 0.50 0.40 0.40 - no geometry warning; 11 clashes; 4 protein contact clashes; 4 cofactor-context clashes; high strain Δ 33.7 Open pose
T19 — T19 1 poses · report selection_import_t19
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
239 1.8289290922870953 -1.17086 -34.7415 8 21 8 0.30 0.17 0.40 0.25 - no geometry warning; 10 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 33.3 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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