Ligand profile

VO4

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

Bound to: HT085_RS00385 — HAD-IA family hydrolase

Via homolog PDB 4knw UniProt Q8TBE9 Formula O₄V³⁻
Mol. weight 114.94 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
VO4
PDB
4knw
UniProt (similar protein)
Q8TBE9
Target protein
HT085_RS00385

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 114.94 Da
LogP (Crippen) -3.69
H-bond donors 0
H-bond acceptors 4
TPSA 86.25 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 5
Fraction sp³ C 0.00
Formula O₄V³⁻

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 86.2
  • −1 ≤ LogP ≤ 5 -3.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 114.9
  • LogP ≤ 5 -3.69
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 86.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[O-][V](=O)([O-])[O-]
InChI 
InChI=1S/4O.V/q;3*-1;
InChIKey 
LSGOVYNHVSXFFJ-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
PF00702

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00385.

PDB 9

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

Ligand PDB entry

ZINC 17

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

Compound Similarity (Tanimoto)