Ligand profile

V4O

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

Bound to: KP13_02540 — Hemin import ATP-binding protein hmuV

Via homolog PDB 1l7v UniProt P06611 Formula O₁₂V₄⁴⁻
Mol. weight 395.76 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
V4O
PDB
1l7v
UniProt (similar protein)
P06611
Target protein
KP13_02540

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 395.76 Da
LogP (Crippen) -5.51
H-bond donors 0
H-bond acceptors 12
TPSA 197.44 Ų
Rotatable bonds 0
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 0.00
Formula O₁₂V₄⁴⁻

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 197.4
  • −1 ≤ LogP ≤ 5 -5.51
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 395.8
  • LogP ≤ 5 -5.51
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 197.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[O-][V]1(=O)O[V](=O)(O[V](=O)(O[V](=O)(O1)[O-])[O-])[O-]
InChI 
InChI=1S/12O.4V/q;;;;;;;;4*-1;;;;
InChIKey 
ACTPEXQBEHJTBO-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
PF00005

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_02540.

PDB 7

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)