Ligand profile

CHEMBL72992

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt O15120 Formula C₂₀H₂₀BrN₅O₂
pchembl 7.08 ~83.2 nM
Mol. weight 442.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL72992
UniProt (similar protein)
O15120
pchembl
7.080 (~83.2 nM)
Target protein
VK055_4038

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 442.32 Da
LogP (Crippen) 4.83
H-bond donors 3
H-bond acceptors 7
TPSA 105.65 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.15
Formula C₂₀H₂₀BrN₅O₂

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 105.6
  • −1 ≤ LogP ≤ 5 4.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 442.3
  • LogP ≤ 5 4.83
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 105.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(/C(C)=N\O)cc2)nc(N)n1
InChI 
InChI=1S/C20H20BrN5O2/c1-3-28-18-9-6-14(21)10-16(18)17-11-19(25-20(22)24-17)23-15-7-4-13(5-8-15)12(2)26-27/h4-11,27H,3H2,1-2H3,(H3,22,23,24,25)/b26-12-
InChIKey 
HRMBQEZPSJIQBQ-ZRGSRPPYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF01553

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 80

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)