Ligand profile

ZINC72441251

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O15120 Formula C₁₂H₁₁F₃N₄
Tanimoto 0.64
Mol. weight 268.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC72441251
UniProt (similar protein)
O15120
Tanimoto
0.644
Target protein
VK055_4038

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 268.24 Da
LogP (Crippen) 3.13
H-bond donors 2
H-bond acceptors 4
TPSA 63.83 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.17
Formula C₁₂H₁₁F₃N₄

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 63.8
  • −1 ≤ LogP ≤ 5 3.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 268.2
  • LogP ≤ 5 3.13
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 63.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(Nc2ccc(C(F)(F)F)cc2)nc(N)n1
InChI 
InChI=1S/C12H11F3N4/c1-7-6-10(19-11(16)17-7)18-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H3,16,17,18,19)
InChIKey 
HXSMUMCUXZSHGC-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
CHEMBL422414
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)