FAIRMol

ulfkktlib_901

ID 2323

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: O=C(CNC(=O)c1ccccc1)N/C=C1\SC(=S)NC1=O

Formula: C13H11N3O3S2 | MW: 321.38300000000004

LogP: 0.5218999999999994 | TPSA: 87.29999999999998

HBA/HBD: 5/3 | RotB: 4

InChIKey: SGLCUOBLWSLLOQ-TWGQIWQCSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl ×3 Amide ×3 Secondary amine ×3 Lactam Sulfide Enone Dithiocarbamate Thioamide Alkene

Ring system

Benzene Thiazolidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.086140-
DOCK_BASE_INTER_RANK-1.235710-
DOCK_BASE_INTER_RANK-1.332060-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK-0.340546-
DOCK_FINAL_RANK1.644814-
DOCK_FINAL_RANK0.992764-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.610647-
DOCK_MAX_CLASH_OVERLAP0.610629-
DOCK_MAX_CLASH_OVERLAP0.610303-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK-0.364219-
DOCK_PRE_RANK1.632578-
DOCK_PRE_RANK0.964015-
DOCK_PRIMARY_POSE_ID3557-
DOCK_PRIMARY_POSE_ID6955-
DOCK_PRIMARY_POSE_ID7578-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY39;A:HIS144;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_SCAFFOLDO=C(CNC(=O)c1ccccc1)NC=C1SC(=S)NC1=O-
DOCK_SCAFFOLDO=C(CNC(=O)c1ccccc1)NC=C1SC(=S)NC1=O-
DOCK_SCAFFOLDO=C(CNC(=O)c1ccccc1)NC=C1C=NC(=S)S1-
DOCK_SCORE-23.184600-
DOCK_SCORE-26.088400-
DOCK_SCORE-28.564000-
DOCK_SCORE_INTER-22.808800-
DOCK_SCORE_INTER-25.949900-
DOCK_SCORE_INTER-27.973200-
DOCK_SCORE_INTER_KCAL-5.447791-
DOCK_SCORE_INTER_KCAL-6.198030-
DOCK_SCORE_INTER_KCAL-6.681287-
DOCK_SCORE_INTER_NORM-1.086140-
DOCK_SCORE_INTER_NORM-1.235710-
DOCK_SCORE_INTER_NORM-1.332060-
DOCK_SCORE_INTRA-0.416802-
DOCK_SCORE_INTRA-0.138513-
DOCK_SCORE_INTRA-0.590875-
DOCK_SCORE_INTRA_KCAL-0.099551-
DOCK_SCORE_INTRA_KCAL-0.033083-
DOCK_SCORE_INTRA_KCAL-0.141128-
DOCK_SCORE_INTRA_NORM-0.019848-
DOCK_SCORE_INTRA_NORM-0.006596-
DOCK_SCORE_INTRA_NORM-0.028137-
DOCK_SCORE_KCAL-5.537549-
DOCK_SCORE_KCAL-6.231110-
DOCK_SCORE_KCAL-6.822397-
DOCK_SCORE_NORM-1.104030-
DOCK_SCORE_NORM-1.242300-
DOCK_SCORE_NORM-1.360190-
DOCK_SCORE_RESTR0.041053-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.001955-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC13H11N3O3S2-
DOCK_SOURCE_FORMULAC13H11N3O3S2-
DOCK_SOURCE_FORMULAC13H11N3O3S2-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA4.000000-
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_LOGP0.521900-
DOCK_SOURCE_LOGP0.521900-
DOCK_SOURCE_LOGP1.362200-
DOCK_SOURCE_MW321.383000-
DOCK_SOURCE_MW321.383000-
DOCK_SOURCE_MW321.383000-
DOCK_SOURCE_NAMEulfkktlib_901-
DOCK_SOURCE_NAMEulfkktlib_901-
DOCK_SOURCE_NAMEulfkktlib_901-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA87.300000-
DOCK_SOURCE_TPSA87.300000-
DOCK_SOURCE_TPSA90.790000-
DOCK_STRAIN_DELTA19.002834-
DOCK_STRAIN_DELTA7.613362-
DOCK_STRAIN_DELTA22.707127-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT06-
DOCK_TARGETT11-
DOCK_TARGETT12-
EXACT_MASS321.024183212Da
FORMULAC13H11N3O3S2-
HBA5-
HBD3-
LOGP0.5218999999999994-
MOL_WEIGHT321.38300000000004g/mol
QED_SCORE0.5558973069915637-
ROTATABLE_BONDS4-
TPSA87.29999999999998A^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
T06 T06 selection_import_t06 1
native pose available
 -0.3405464895934728 -23.1846 13 0.62 - Best pose
T12 T12 selection_import_t12 1
native pose available
 0.9927636277112746 -28.564 15 0.94 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.6448139967210575 -26.0884 10 0.56 - Best pose
T06 — T06 1 poses · report selection_import_t06
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
171 -0.3405464895934728 -1.08614 -23.1846 0 16 13 0.62 0.00 0.00 0.00 - no geometry warning; 5 clashes; 1 protein contact clash Open pose
T12 — T12 1 poses · report selection_import_t12
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
126 0.9927636277112746 -1.33206 -28.564 8 18 15 0.94 0.17 0.30 0.30 - no geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 22.7 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
181 1.6448139967210575 -1.23571 -26.0884 5 14 10 0.56 0.20 0.20 0.25 - no geometry warning; 4 clashes; 1 protein clash 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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