Ligand profile

VXA

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

Bound to: VK055_0532 — alpha/beta hydrolase fold family protein

Via homolog PDB 1som UniProt P04058 Formula CH₄O₂P⁻
Mol. weight 79.02 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
VXA
PDB
1som
UniProt (similar protein)
P04058
Target protein
VK055_0532

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 79.02 Da
LogP (Crippen) -0.55
H-bond donors 0
H-bond acceptors 2
TPSA 40.13 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 4
Fraction sp³ C 1.00
Formula CH₄O₂P⁻

Drug-likeness

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

Permeability proxy High

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 40.1
  • −1 ≤ LogP ≤ 5 -0.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 79.0
  • LogP ≤ 5 -0.55
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 40.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[P@H](=O)[O-]
InChI 
InChI=1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)/p-1
InChIKey 
BCDIWLCKOCHCIH-UHFFFAOYSA-M

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
PF00135

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_0532.

PDB 16

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)