Ligand profile

ZINC347231

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O15120 Formula C₁₆H₁₄ClN₅O₂
Tanimoto 0.68
Mol. weight 343.77 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC347231
UniProt (similar protein)
O15120
Tanimoto
0.681
Target protein
VK055_4038

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 343.77 Da
LogP (Crippen) 3.23
H-bond donors 3
H-bond acceptors 7
TPSA 106.18 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.06
Formula C₁₆H₁₄ClN₅O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 106.2
  • −1 ≤ LogP ≤ 5 3.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 343.8
  • LogP ≤ 5 3.23
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 106.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(Nc2nc(N)nc(-c3cc(Cl)ccc3O)n2)cc1
InChI 
InChI=1S/C16H14ClN5O2/c1-24-11-5-3-10(4-6-11)19-16-21-14(20-15(18)22-16)12-8-9(17)2-7-13(12)23/h2-8,23H,1H3,(H3,18,19,20,21,22)
InChIKey 
LNFQPMOGLVGIBY-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
CHEMBL195457
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)