Ligand profile

ZINC724347

Virtual-screening candidate from ZINC.

Bound to: VK055_4038 — 1-acylglycerol-3-phosphate O-acyltransferases domain protein

Via homolog UniProt O15120 Formula C₁₈H₁₆ClN₃O₂S
Tanimoto 0.67
Mol. weight 373.87 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC724347
UniProt (similar protein)
O15120
Tanimoto
0.667
Target protein
VK055_4038

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 373.87 Da
LogP (Crippen) 4.76
H-bond donors 2
H-bond acceptors 4
TPSA 67.16 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.17
Formula C₁₈H₁₆ClN₃O₂S

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 67.2
  • −1 ≤ LogP ≤ 5 4.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 373.9
  • LogP ≤ 5 4.76
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 67.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
InChI 
InChI=1S/C18H16ClN3O2S/c1-2-5-16(23)22-18(25)20-11-8-9-13(19)12(10-11)17-21-14-6-3-4-7-15(14)24-17/h3-4,6-10H,2,5H2,1H3,(H2,20,22,23,25)
InChIKey 
NUHVYOLQZKQDHJ-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
CHEMBL35458
Homolog
O15120

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_4038.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 81

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)