FAIRMol

ulfkktlib_1062

ID 1428

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (1)
2D structure

SMILES: COC(=O)[C@H](C/C=N/Nc1nnc(Cl)c2ccccc12)NC(=O)C(F)(F)F

Formula: C15H13ClF3N5O3 | MW: 403.74800000000005

LogP: 2.2911 | TPSA: 105.57

HBA/HBD: 7/2 | RotB: 6

InChIKey: VMSBUECUGBSQMO-CUFAKQEUSA-N

Recognized patterns

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

Bio motif

Fluoroacetamide ×3 Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×2 Gatekeeper aromatic Ionizable base Metal chelator ×2 Retro-amide

Functional group

Carbonyl ×2 Amide Ester Secondary amine Trifluoromethyl Chlorine Fluorine ×3 α-Haloketone ×3 Imine Ether

Ring system

Benzene Pyridazine Cinnoline
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.100880-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID5-
DOCK_FINAL_RANK4.455925-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.685507-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.753092-
DOCK_PRIMARY_POSE_ID10956-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:TYR98-
DOCK_SCAFFOLDc1ccc2cnncc2c1-
DOCK_SCORE-29.404200-
DOCK_SCORE_INTER-29.723800-
DOCK_SCORE_INTER_KCAL-7.099411-
DOCK_SCORE_INTER_NORM-1.100880-
DOCK_SCORE_INTRA0.319580-
DOCK_SCORE_INTRA_KCAL0.076330-
DOCK_SCORE_INTRA_NORM0.011836-
DOCK_SCORE_KCAL-7.023076-
DOCK_SCORE_NORM-1.089040-
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_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FORMULAC15H13ClF3N5O3-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP2.291100-
DOCK_SOURCE_MW403.748000-
DOCK_SOURCE_NAMEulfkktlib_1062-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA105.570000-
DOCK_STRAIN_DELTA40.380558-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
EXACT_MASS403.0659016160001Da
FORMULAC15H13ClF3N5O3-
HBA7-
HBD2-
LOGP2.2911-
MOL_WEIGHT403.74800000000005g/mol
QED_SCORE0.43531648830487374-
ROTATABLE_BONDS6-
TPSA105.57A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T07 T07 dockmulti_91311c650f2e_T07 1
native pose available
 4.455925263668458 -29.4042 15 0.79 - Best pose
T07 — T07 1 poses · report dockmulti_91311c650f2e_T07
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
518 4.455925263668458 -1.10088 -29.4042 4 16 15 0.79 0.17 0.20 0.40 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 40.4 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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