FAIRMol

2WOV

ID 5191 ★ Native ligand

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

Native ligand reference

This compound is marked as the uploaded native ligand reference for docking comparison and docking IFP projection overlay.
Target T19 Report selection_import_t19
2D structure

SMILES: NC(=O)C1=CN([C@@H]2O[C@H](CO[P@]([O])(=O)O[P@@]([O])(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP([O])([O])=O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1

Formula: C21H26N7O17P3 | MW: 741.3930000000001

LogP: -0.8165999999999973 | TPSA: 362.83

HBA/HBD: 18/5 | RotB: 13

InChIKey: CYCZNEQMUGFYOD-NNYOXOHSSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Acrylamide ATP mimic pyrimidine Nucleoside sugar ×2 Aza-Michael acceptor ×2 H-bond acceptor N ×5 H-bond acceptor O ×14 H-bond donor ×5 Ionizable base Michael acceptor (extended) Polyol Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Primary amine ×2 Alcohol ×3 Tertiary amine Phosphate ×2 Enone Ether ×2 Alkene ×2

Ring system

Pyrimidine Tetrahydrofuran ×2

Properties

NameValueUnit
DOCK_IFP::C:ALA2841-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2221-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASN2231-
DOCK_IFP::C:ASN2541-
DOCK_IFP::C:GLN1651-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY1951-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:ILE2851-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO1671-
DOCK_IFP::C:SER2001-
DOCK_IFP::C:TYR2211-
DOCK_IFP::C:VAL1941-
DOCK_IFP::C:VAL3661-
DOCK_NATIVE_REFERENCE1-
DOCK_NATIVE_REPORT_IDselection_import_t19-
DOCK_NATIVE_TARGETT19-
DOCK_POSE_COUNT1-
DOCK_PRIMARY_POSE_ID12879-
EXACT_MASS741.059802262Da
FORMULAC21H26N7O17P3-
HBA18-
HBD5-
LOGP-0.8165999999999973-
MOL_WEIGHT741.3930000000001g/mol
QED_SCORE0.15655284820210535-
ROTATABLE_BONDS13-
TPSA362.83A^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
T19 T19 selection_import_t19 1
native pose available
 - - 27 1.00 - Best 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
- ★ Native - - - 16 27 27 1.00 1.00 1.00 1.00 - no Native reference ligand 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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