Ligand profile

ZINC115371230

Virtual-screening candidate from ZINC.

Bound to: VK055_0342 — 2-keto-4-pentenoate hydratase

Via homolog UniProt Q1XGK3 Formula C₁₀H₁₈O₄S₂
Tanimoto 0.65
Mol. weight 266.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC115371230
UniProt (similar protein)
Q1XGK3
Tanimoto
0.647
Target protein
VK055_0342

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 266.38 Da
LogP (Crippen) 2.88
H-bond donors 2
H-bond acceptors 4
TPSA 74.60 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.80
Formula C₁₀H₁₈O₄S₂

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 74.6
  • −1 ≤ LogP ≤ 5 2.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 266.4
  • LogP ≤ 5 2.88
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCSSCCCCC(=O)O
InChI 
InChI=1S/C10H18O4S2/c11-9(12)5-1-3-7-15-16-8-4-2-6-10(13)14/h1-8H2,(H,11,12)(H,13,14)
InChIKey 
BUNIEQRWYCLSSX-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
0L1
Homolog
Q1XGK3

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_0342.

PDB 3

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)