FAIRMol

TC268

ID 4251

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (1)
2D structure

SMILES: C[C@]12CC[C@H](O)CC1=C/C(=N/OCC(=O)NCCOCCOCCNC(=S)Nc1ccc3c(c1)C(=O)OC31c3ccc(O)cc3Oc3cc(O)ccc31)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21O[C@@H]1CO

Formula: C50H58N4O12S | MW: 939.0969999999999

LogP: 5.537700000000007 | TPSA: 222.18999999999994

HBA/HBD: 14/7 | RotB: 14

InChIKey: ZHFQABUWALTHPH-BJGZFFIESA-N

Recognized patterns

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

Bio motif

Resorcinol ×2 Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O ×8 H-bond donor ×7 Gatekeeper aromatic ×3 Ionizable base ×2 Metal chelator ×2

Functional group

Carbonyl ×2 Amide Ester Secondary amine ×3 Alcohol ×2 Phenol ×2 Lactone Epoxide Aryl ether Imine Ether ×5 Thioamide ×2 Alkene

Ring system

Benzene ×3 Cyclohexane ×2 Xanthene Oxirane Cyclopentane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.351447-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.868711-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2441-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASP231-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LYS2471-
DOCK_IFP::A:PRO2451-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.622351-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.765216-
DOCK_PRIMARY_POSE_ID9049-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t14-
DOCK_RESIDUE_CONTACTSA:ALA244;A:ARG22;A:ARG242;A:ARG337;A:ARG342;A:ARG50;A:ASP23;A:ASP243;A:ASP385;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU339;A:LYS247;A:PRO245;A:PRO340;A:PRO344;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_SCAFFOLDO=C(CON=C1C=C2CCCCC2C2CCC3C(CCC34CO4)C12)NCCOCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccccc2Oc2ccccc21-
DOCK_SCORE-19.352800-
DOCK_SCORE_INTER-23.547000-
DOCK_SCORE_INTER_KCAL-5.624107-
DOCK_SCORE_INTER_NORM-0.351447-
DOCK_SCORE_INTRA4.194190-
DOCK_SCORE_INTRA_KCAL1.001766-
DOCK_SCORE_INTRA_NORM0.062600-
DOCK_SCORE_KCAL-4.622339-
DOCK_SCORE_NORM-0.288848-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC50H58N4O12S-
DOCK_SOURCE_HBA14.000000-
DOCK_SOURCE_HBD7.000000-
DOCK_SOURCE_HEAVY_ATOMS67.000000-
DOCK_SOURCE_LOGP5.537700-
DOCK_SOURCE_MW939.097000-
DOCK_SOURCE_NAMETC268-
DOCK_SOURCE_RINGS10.000000-
DOCK_SOURCE_TPSA222.190000-
DOCK_STRAIN_DELTA57.128677-
DOCK_STRAIN_OK0-
DOCK_TARGETT14-
EXACT_MASS938.3771942960002Da
FORMULAC50H58N4O12S-
HBA14-
HBD7-
LOGP5.537700000000007-
MOL_WEIGHT939.0969999999999g/mol
QED_SCORE0.034699556368029225-
ROTATABLE_BONDS14-
TPSA222.18999999999994A^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
T14 T14 selection_import_t14 1
native pose available
 4.868711453020055 -19.3528 13 0.87 - Best pose
T14 — T14 1 poses · report selection_import_t14
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
241 4.868711453020055 -0.351447 -19.3528 11 22 13 0.87 0.33 0.60 0.80 - no geometry warning; 21 clashes; 2 protein clashes; high strain Δ 57.1 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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