Ligand profile

CHEMBL371481

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2384 — methionine aminopeptidase, type I

Via homolog UniProt P0AE18 Formula C₁₁H₈N₄
pchembl 6.98 ~104.7 nM
Mol. weight 196.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL371481
UniProt (similar protein)
P0AE18
pchembl
6.980 (~104.7 nM)
Target protein
VK055_2384

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 196.21 Da
LogP (Crippen) 1.97
H-bond donors 1
H-bond acceptors 3
TPSA 54.46 Ų
Rotatable bonds 1
Aromatic rings 1 / 3
Heavy atoms 15
Fraction sp³ C 0.00
Formula C₁₁H₈N₄

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 54.5
  • −1 ≤ LogP ≤ 5 1.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 196.2
  • LogP ≤ 5 1.97
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 54.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(-c2nc3ccc[nH]c-3n2)nc1
InChI 
InChI=1S/C11H8N4/c1-2-6-12-8(4-1)11-14-9-5-3-7-13-10(9)15-11/h1-7H,(H,13,14,15)
InChIKey 
FUJYCICMNZZWCK-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
ChEMBL
Binding sites
PF00557

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_2384.

PDB 46

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

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)