Ligand profile

ZINC1491059

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O15120 Formula C₁₆H₁₃BrClN₅
Tanimoto 1.00
Mol. weight 390.67 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1491059
UniProt (similar protein)
O15120
Tanimoto
1.000
Target protein
VK055_4038

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.67 Da
LogP (Crippen) 4.59
H-bond donors 2
H-bond acceptors 5
TPSA 76.72 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.06
Formula C₁₆H₁₃BrClN₅

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 76.7
  • −1 ≤ LogP ≤ 5 4.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 390.7
  • LogP ≤ 5 4.59
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 76.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Br)cc2)n1
InChI 
InChI=1S/C16H13BrClN5/c1-9-2-5-11(18)8-13(9)14-21-15(19)23-16(22-14)20-12-6-3-10(17)4-7-12/h2-8H,1H3,(H3,19,20,21,22,23)
InChIKey 
NUPGPJBRKLLVNK-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
CHEMBL36501
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)