Ligand profile

BQV

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

Bound to: VK055_2465 — dephospho-CoA kinase

Via homolog PDB 6ari UniProt P0A6I9 Formula C₁₃H₁₃NO₃S₃
Mol. weight 327.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BQV
PDB
6ari
UniProt (similar protein)
P0A6I9
Target protein
VK055_2465

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 327.45 Da
LogP (Crippen) 2.73
H-bond donors 1
H-bond acceptors 5
TPSA 63.24 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.15
Formula C₁₃H₁₃NO₃S₃

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 63.2
  • −1 ≤ LogP ≤ 5 2.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 327.5
  • LogP ≤ 5 2.73
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 63.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)NC(=O)c1cccc(c1)CSc2cccs2
InChI 
InChI=1S/C13H13NO3S3/c1-20(16,17)14-13(15)11-5-2-4-10(8-11)9-19-12-6-3-7-18-12/h2-8H,9H2,1H3,(H,14,15)
InChIKey 
VUNXNZBHBBHTIB-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
PF01121

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_2465.

PDB 3

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)