Ligand profile

J41

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

Bound to: VK055_4104 — methionine adenosyltransferase

Via homolog PDB 7kce UniProt P31153 Formula C₁₉H₁₅N₃O
Mol. weight 301.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
J41
PDB
7kce
UniProt (similar protein)
P31153
Target protein
VK055_4104

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.35 Da
LogP (Crippen) 3.67
H-bond donors 1
H-bond acceptors 3
TPSA 50.16 Ų
Rotatable bonds 2
Aromatic rings 4 / 4
Heavy atoms 23
Fraction sp³ C 0.05
Formula C₁₉H₁₅N₃O

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 50.2
  • −1 ≤ LogP ≤ 5 3.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 301.3
  • LogP ≤ 5 3.67
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 50.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=CC(=O)n2c(c(c(n2)c3ccccc3)c4ccccc4)N1
InChI 
InChI=1S/C19H15N3O/c1-13-12-16(23)22-19(20-13)17(14-8-4-2-5-9-14)18(21-22)15-10-6-3-7-11-15/h2-12,20H,1H3
InChIKey 
BMPPFRFXVLJIEW-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
PF00438' 'PF02772' 'PF02773

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_4104.

PDB 19

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)