FAIRMol

TC228

ID 1270

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

SMILES: C[C@]12CC[C@H](O)CC1=C/C(=N/OCCCCn1cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn1)[C@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]12

Formula: C36H53N7O5S | MW: 695.9309999999998

LogP: 4.2756000000000025 | TPSA: 159.82999999999998

HBA/HBD: 9/4 | RotB: 13

InChIKey: GXLYZMKCIDVTEY-HQGACYLESA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Hinge binder (C=O-NH) Clear highlight

Bio motif

Hinge binder (C=O-NH) ×3 Hinge binder (NH-C=O) ×3 H-bond acceptor N ×4 H-bond acceptor O ×4 H-bond donor ×4 β-Turn mimetic Metal chelator ×3 Lipinski HMW fragment

Functional group

Carbonyl ×3 Amide ×3 Ketone Secondary amine ×3 Alcohol Lactam ×2 Urea Sulfide Imine Alkene

Ring system

Cyclohexane ×2 Imidazolidine Cyclopentane Thiolane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.675678-
DOCK_BASE_INTER_RANK-0.610525-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID3-
DOCK_FINAL_RANK4.528905-
DOCK_FINAL_RANK2.265267-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL871-
DOCK_IFP::C:ARG2221-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ASN2231-
DOCK_IFP::C:GLN1651-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2291-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:LEU3321-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IFP::C:TYR2211-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.571306-
DOCK_MAX_CLASH_OVERLAP0.571262-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.451706-
DOCK_PRE_RANK2.187694-
DOCK_PRIMARY_POSE_ID1620-
DOCK_PRIMARY_POSE_ID12455-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t03-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR54;A:THR83;A:TRP47;A:VAL156;A:VAL87-
DOCK_RESIDUE_CONTACTSC:ARG222;C:ARG228;C:ASN223;C:GLN165;C:GLY196;C:GLY197;C:GLY229;C:GLY286;C:LEU227;C:LEU332;C:MET333;C:NDP800;C:PHE198;C:PHE230;C:TYR221-
DOCK_SCAFFOLDO=C(CCCCC1SCC2NC(=O)NC21)NCc1cn(CCCCON=C2C=C3CCCCC3C3CCC4C(=O)CCC4C23)nn1-
DOCK_SCAFFOLDO=C(CCCCC1SCC2NC(=O)NC21)NCc1cn(CCCCON=C2C=C3CCCCC3C3CCC4C(=O)CCC4C23)nn1-
DOCK_SCORE-28.542000-
DOCK_SCORE-25.687100-
DOCK_SCORE_INTER-29.915700-
DOCK_SCORE_INTER-33.108200-
DOCK_SCORE_INTER_KCAL-7.145245-
DOCK_SCORE_INTER_KCAL-7.907761-
DOCK_SCORE_INTER_NORM-0.610525-
DOCK_SCORE_INTER_NORM-0.675678-
DOCK_SCORE_INTRA1.373750-
DOCK_SCORE_INTRA7.421120-
DOCK_SCORE_INTRA_KCAL1.772505-
DOCK_SCORE_INTRA_KCAL0.328115-
DOCK_SCORE_INTRA_NORM0.028036-
DOCK_SCORE_INTRA_NORM0.151451-
DOCK_SCORE_KCAL-6.817143-
DOCK_SCORE_KCAL-6.135261-
DOCK_SCORE_NORM-0.582489-
DOCK_SCORE_NORM-0.524226-
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_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC36H53N7O5S-
DOCK_SOURCE_FORMULAC36H53N7O5S-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS49.000000-
DOCK_SOURCE_HEAVY_ATOMS49.000000-
DOCK_SOURCE_LOGP4.275600-
DOCK_SOURCE_LOGP4.275600-
DOCK_SOURCE_MW695.931000-
DOCK_SOURCE_MW695.931000-
DOCK_SOURCE_NAMETC228-
DOCK_SOURCE_NAMETC228-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA159.830000-
DOCK_SOURCE_TPSA159.830000-
DOCK_STRAIN_DELTA46.976819-
DOCK_STRAIN_DELTA46.824166-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT19-
DOCK_TARGETT03-
EXACT_MASS695.3828887960001Da
FORMULAC36H53N7O5S-
HBA9-
HBD4-
LOGP4.2756000000000025-
MOL_WEIGHT695.9309999999998g/mol
QED_SCORE0.13529048932858487-
ROTATABLE_BONDS13-
TPSA159.82999999999998A^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
T03 T03 selection_import_t03 1
native pose available
 2.2652666167516884 -28.542 14 0.70 - Best pose
T19 T19 selection_import_t19 1
native pose available
 4.5289053856844825 -25.6871 12 0.44 - Best 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
265 2.2652666167516884 -0.610525 -28.542 5 18 14 0.70 0.29 0.20 0.20 - no geometry warning; 7 clashes; 1 protein clash; high strain Δ 47.0 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
254 4.5289053856844825 -0.675678 -25.6871 12 15 12 0.44 0.17 0.60 0.75 - no geometry warning; 9 clashes; 3 protein clashes; 6 cofactor-context clashes; high strain Δ 46.8 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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