Ligand profile

VN4

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

Bound to: VK055_2144 — HMP-PP phosphatase

Via homolog PDB 2rar UniProt Q8A090 Formula O₃V⁻
Mol. weight 98.94 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
VN4
PDB
2rar
UniProt (similar protein)
Q8A090
Target protein
VK055_2144

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 98.94 Da
LogP (Crippen) -1.43
H-bond donors 0
H-bond acceptors 3
TPSA 57.20 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 4
Fraction sp³ C 0.00
Formula O₃V⁻

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 57.2
  • −1 ≤ LogP ≤ 5 -1.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 98.9
  • LogP ≤ 5 -1.43
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 57.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[O-][V](=O)=O
InChI 
InChI=1S/3O.V/q;;-1;
InChIKey 
ALTWGIIQPLQAAM-UHFFFAOYSA-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
PF08282

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_2144.

PDB 4

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)