Ligand profile

ZINC138216182

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q1XGK3 Formula C₁₃H₂₅BrO₂
Tanimoto 0.65
Mol. weight 293.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC138216182
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 293.24 Da
LogP (Crippen) 4.76
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.92
Formula C₁₃H₂₅BrO₂

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 4.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 293.2
  • LogP ≤ 5 4.76
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCCCCCCCCCBr
InChI 
InChI=1S/C13H25BrO2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h1-12H2,(H,15,16)
InChIKey 
URRQVPLXJGRRDS-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)