Ligand profile

CHEMBL1421893

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1732 — adenosylmethionine-8-amino-7-oxononanoate transaminase

Via homolog UniProt P9WQ81 Formula C₁₈H₁₈N₄O
Mol. weight 306.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1421893
UniProt (similar protein)
P9WQ81
Target protein
VK055_1732

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 306.37 Da
LogP (Crippen) 2.60
H-bond donors 0
H-bond acceptors 4
TPSA 51.02 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 23
Fraction sp³ C 0.28
Formula C₁₈H₁₈N₄O

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 51.0
  • −1 ≤ LogP ≤ 5 2.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 306.4
  • LogP ≤ 5 2.60
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 51.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1nnc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc21
InChI 
InChI=1S/C18H18N4O/c1-21-17-8-7-14(11-16(17)19-20-21)18(23)22-10-9-15(12-22)13-5-3-2-4-6-13/h2-8,11,15H,9-10,12H2,1H3
InChIKey 
NUBNNRCOFYVYFP-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
Activity
active
Binding sites
PF00202

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_1732.

PDB 26

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)