FAIRMol

KB_HAT_121

ID 2513

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

SMILES: CC(C)C[C@H](NC(=O)c1csc(-c2cccs2)n1)C(=O)NC1(C#N)CC1

Formula: C18H20N4O2S2 | MW: 388.5180000000002

LogP: 3.188480000000001 | TPSA: 94.88

HBA/HBD: 6/2 | RotB: 7

InChIKey: XJWAWOWNUMCQQZ-LBPRGKRZSA-N

Recognized patterns

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

Bio motif

Peptide backbone Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×2 Metal chelator ×2 Retro-amide Lipinski HMW fragment ×2

Functional group

Carbonyl ×2 Amide ×2 Secondary amine ×2 Nitrile

Ring system

Thiophene Thiazole Cyclopropane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.954314-
DOCK_BASE_INTER_RANK-1.263610-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK1.269381-
DOCK_FINAL_RANK1.323880-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK1-
DOCK_GEOM_OK1-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.483582-
DOCK_MAX_CLASH_OVERLAP0.539027-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.237447-
DOCK_PRE_RANK1.297351-
DOCK_PRIMARY_POSE_ID3489-
DOCK_PRIMARY_POSE_ID4868-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t08-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLU50;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_SCAFFOLDO=C(CNC(=O)c1csc(-c2cccs2)n1)NC1CC1-
DOCK_SCAFFOLDO=C(CNC(=O)c1csc(-c2cccs2)n1)NC1CC1-
DOCK_SCORE-23.643100-
DOCK_SCORE-27.451300-
DOCK_SCORE_INTER-24.812200-
DOCK_SCORE_INTER-32.853700-
DOCK_SCORE_INTER_KCAL-5.926295-
DOCK_SCORE_INTER_KCAL-7.846975-
DOCK_SCORE_INTER_NORM-0.954314-
DOCK_SCORE_INTER_NORM-1.263610-
DOCK_SCORE_INTRA1.169080-
DOCK_SCORE_INTRA5.402430-
DOCK_SCORE_INTRA_KCAL0.279230-
DOCK_SCORE_INTRA_KCAL1.290349-
DOCK_SCORE_INTRA_NORM0.044965-
DOCK_SCORE_INTRA_NORM0.207786-
DOCK_SCORE_KCAL-5.647060-
DOCK_SCORE_KCAL-6.556633-
DOCK_SCORE_NORM-0.909349-
DOCK_SCORE_NORM-1.055820-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H20N4O2S2-
DOCK_SOURCE_FORMULAC18H20N4O2S2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP3.188480-
DOCK_SOURCE_LOGP3.188480-
DOCK_SOURCE_MW388.518000-
DOCK_SOURCE_MW388.518000-
DOCK_SOURCE_NAMEKB_HAT_121-
DOCK_SOURCE_NAMEKB_HAT_121-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA94.880000-
DOCK_SOURCE_TPSA94.880000-
DOCK_STRAIN_DELTA24.805308-
DOCK_STRAIN_DELTA21.149768-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT06-
DOCK_TARGETT08-
EXACT_MASS388.10276788000004Da
FORMULAC18H20N4O2S2-
HBA6-
HBD2-
LOGP3.188480000000001-
MOL_WEIGHT388.5180000000002g/mol
QED_SCORE0.7614114004796319-
ROTATABLE_BONDS7-
TPSA94.88A^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
 1.2693811296714885 -23.6431 16 0.76 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.323880438714911 -27.4513 14 0.74 - 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
103 1.2693811296714885 -0.954314 -23.6431 3 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 24.8 Open 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
127 1.323880438714911 -1.26361 -27.4513 6 18 14 0.74 0.33 0.40 0.80 - no geometry warning; 5 clashes; 1 protein clash; 5 cofactor-context clashes; moderate strain Δ 21.1 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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