Ligand profile

ZINC124714

Virtual-screening candidate from ZINC.

Bound to: VK055_2465 — dephospho-CoA kinase

Via homolog UniProt P0A6I9 Formula C₁₂H₁₀O₂S₂
Tanimoto 0.65
Mol. weight 250.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC124714
UniProt (similar protein)
P0A6I9
Tanimoto
0.652
Target protein
VK055_2465

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 250.34 Da
LogP (Crippen) 3.74
H-bond donors 1
H-bond acceptors 3
TPSA 37.30 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.08
Formula C₁₂H₁₀O₂S₂

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 37.3
  • −1 ≤ LogP ≤ 5 3.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 250.3
  • LogP ≤ 5 3.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cccc(CSc2cccs2)c1
InChI 
InChI=1S/C12H10O2S2/c13-12(14)10-4-1-3-9(7-10)8-16-11-5-2-6-15-11/h1-7H,8H2,(H,13,14)
InChIKey 
WSMPZJFCOIZVQR-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
BQV
Homolog
P0A6I9

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 4

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)