Ligand profile

ZINC136542401

Virtual-screening candidate from ZINC.

Bound to: VK055_0975 — universal stress protein with a role in resistance to UV irradiation

Via homolog UniProt P0AAC0 Formula C₁₅H₂₈O₃
Tanimoto 0.59
Mol. weight 256.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC136542401
UniProt (similar protein)
P0AAC0
Tanimoto
0.586
Target protein
VK055_0975

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.39 Da
LogP (Crippen) 4.04
H-bond donors 0
H-bond acceptors 3
TPSA 43.37 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.87
Formula C₁₅H₂₈O₃

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 43.4
  • −1 ≤ LogP ≤ 5 4.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.4
  • LogP ≤ 5 4.04
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 43.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCC(=O)CC(=O)OCC
InChI 
InChI=1S/C15H28O3/c1-3-5-6-7-8-9-10-11-12-14(16)13-15(17)18-4-2/h3-13H2,1-2H3
InChIKey 
BNJWFWLORYAYLC-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
Z6X
Homolog
P0AAC0

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_0975.

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)