Ligand profile

CHEMBL309911

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 C₁₈H₁₇BrN₄O
pchembl 6.92 ~120.2 nM
Mol. weight 385.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL309911
UniProt (similar protein)
O15120
pchembl
6.920 (~120.2 nM)
Target protein
VK055_4038

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 385.27 Da
LogP (Crippen) 4.63
H-bond donors 2
H-bond acceptors 5
TPSA 73.06 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.11
Formula C₁₈H₁₇BrN₄O

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 73.1
  • −1 ≤ LogP ≤ 5 4.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 385.3
  • LogP ≤ 5 4.63
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 73.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1ccc(Br)cc1-c1cc(Nc2ccccc2)nc(N)n1
InChI 
InChI=1S/C18H17BrN4O/c1-2-24-16-9-8-12(19)10-14(16)15-11-17(23-18(20)22-15)21-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H3,20,21,22,23)
InChIKey 
SBSIILCOTQKDLV-UHFFFAOYSA-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)