Ligand profile

ZINC5501162

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q1XGK3 Formula C₁₆H₃₀O₄S₂
Tanimoto 0.61
Mol. weight 350.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5501162
UniProt (similar protein)
Q1XGK3
Tanimoto
0.611
Target protein
VK055_0342

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 350.55 Da
LogP (Crippen) 4.52
H-bond donors 2
H-bond acceptors 4
TPSA 74.60 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.88
Formula C₁₆H₃₀O₄S₂

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 4.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 350.5
  • LogP ≤ 5 4.52
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCSCCCCCCSCCCCC(=O)O
InChI 
InChI=1S/C16H30O4S2/c17-15(18)9-3-7-13-21-11-5-1-2-6-12-22-14-8-4-10-16(19)20/h1-14H2,(H,17,18)(H,19,20)
InChIKey 
WRFIHGPTJCLHPL-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)