Ligand profile

J4J

Ligand co-crystallized with a similar protein (Protein Data Bank).

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

Via homolog PDB 6ed7 UniProt P12995 Formula C₈H₉N₃O₃S
Mol. weight 227.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
J4J
PDB
6ed7
UniProt (similar protein)
P12995
Target protein
VK055_1732

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.24 Da
LogP (Crippen) 0.68
H-bond donors 2
H-bond acceptors 5
TPSA 98.26 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.12
Formula C₈H₉N₃O₃S

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 98.3
  • −1 ≤ LogP ≤ 5 0.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.2
  • LogP ≤ 5 0.68
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 98.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(c(c1)[N+](=O)[O-])SCC(=O)NN
InChI 
InChI=1S/C8H9N3O3S/c9-10-8(12)5-15-7-4-2-1-3-6(7)11(13)14/h1-4H,5,9H2,(H,10,12)
InChIKey 
CZXFCCXLFQCYBK-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
PDB
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 25

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

Ligand PDB entry

ChEMBL 100

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)