Ligand profile

ZINC45887319

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O15120 Formula C₁₄H₉Cl₂N₃OS
Tanimoto 0.72
Mol. weight 338.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC45887319
UniProt (similar protein)
O15120
Tanimoto
0.720
Target protein
VK055_4038

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 338.22 Da
LogP (Crippen) 4.46
H-bond donors 2
H-bond acceptors 3
TPSA 64.08 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₄H₉Cl₂N₃OS

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 64.1
  • −1 ≤ LogP ≤ 5 4.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 338.2
  • LogP ≤ 5 4.46
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 64.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=S)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
InChI 
InChI=1S/C14H9Cl2N3OS/c15-7-1-4-12-11(5-7)19-13(20-12)9-6-8(18-14(17)21)2-3-10(9)16/h1-6H,(H3,17,18,21)
InChIKey 
HKSYVZFIYMKFSM-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
CHEMBL35582
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)