Ligand profile

ZINC34454555

Virtual-screening candidate from ZINC.

Bound to: VK055_0301 — proofreading thioesterase in enterobactin biosynthesis

Via homolog UniProt B4XYA6 Formula C₁₃H₁₂O₂
Tanimoto 0.63
Mol. weight 200.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34454555
UniProt (similar protein)
B4XYA6
Tanimoto
0.633
Target protein
VK055_0301

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.24 Da
LogP (Crippen) 2.93
H-bond donors 0
H-bond acceptors 2
TPSA 26.30 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.15
Formula C₁₃H₁₂O₂

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 26.3
  • −1 ≤ LogP ≤ 5 2.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 200.2
  • LogP ≤ 5 2.93
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 26.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1cccc2c(C)cccc12
InChI 
InChI=1S/C13H12O2/c1-9-5-3-7-11-10(9)6-4-8-12(11)13(14)15-2/h3-8H,1-2H3
InChIKey 
WFUXDTCCMMZNRC-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
5NE
Homolog
B4XYA6

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_0301.

PDB 9

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)