Ligand profile

ZINC9320649

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O15120 Formula C₂₀H₁₉N₅O₂
Tanimoto 0.76
Mol. weight 361.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9320649
UniProt (similar protein)
O15120
Tanimoto
0.759
Target protein
VK055_4038

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 361.41 Da
LogP (Crippen) 4.32
H-bond donors 2
H-bond acceptors 7
TPSA 99.09 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 27
Fraction sp³ C 0.15
Formula C₂₀H₁₉N₅O₂

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 99.1
  • −1 ≤ LogP ≤ 5 4.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 361.4
  • LogP ≤ 5 4.32
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 99.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1ccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)cc1
InChI 
InChI=1S/C20H19N5O2/c1-3-26-14-10-8-13(9-11-14)22-20-24-18(23-19(21)25-20)17-12(2)15-6-4-5-7-16(15)27-17/h4-11H,3H2,1-2H3,(H3,21,22,23,24,25)
InChIKey 
CCPYSDUPLCETBY-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
CHEMBL5219496
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)