Ligand profile

GJY

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0719 — amidohydrolase, AtzE family protein

Via homolog PDB 6dii UniProt Q7XJJ7 Formula C₁₉H₃₄FO₂P
Mol. weight 344.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
GJY
PDB
6dii
UniProt (similar protein)
Q7XJJ7
Target protein
VK055_0719

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.45 Da
LogP (Crippen) 7.38
H-bond donors 0
H-bond acceptors 2
TPSA 26.30 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 0.68
Formula C₁₉H₃₄FO₂P

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 26.3
  • −1 ≤ LogP ≤ 5 7.38
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 344.5
  • LogP ≤ 5 7.38
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 26.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC/C=C\C/C=C\C/C=C\CCCCCCCC[P@](=O)(OC)F
InChI 
InChI=1S/C19H34FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22-2/h4-5,7-8,10-11H,3,6,9,12-19H2,1-2H3/b5-4-,8-7-,11-10-/t23-/m0/s1
InChIKey 
MEHJVKGETWKOKY-SINQZMEQSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01425

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0719.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)