Ligand profile

ZINC96409130

Virtual-screening candidate from ZINC.

Bound to: VK055_2465 — dephospho-CoA kinase

Via homolog UniProt P0A6I9 Formula C₁₃H₁₃NOS₂
Tanimoto 0.58
Mol. weight 263.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96409130
UniProt (similar protein)
P0A6I9
Tanimoto
0.580
Target protein
VK055_2465

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 263.39 Da
LogP (Crippen) 4.00
H-bond donors 1
H-bond acceptors 3
TPSA 29.10 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.15
Formula C₁₃H₁₃NOS₂

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 29.1
  • −1 ≤ LogP ≤ 5 4.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 263.4
  • LogP ≤ 5 4.00
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1cccc(CSc2cccs2)c1
InChI 
InChI=1S/C13H13NOS2/c1-10(15)14-12-5-2-4-11(8-12)9-17-13-6-3-7-16-13/h2-8H,9H2,1H3,(H,14,15)
InChIKey 
UHQBDOUVWXOBPX-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)