Ligand profile

CHEMBL4552037

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4104 — methionine adenosyltransferase

Via homolog UniProt P31153 Formula C₂₈H₂₀N₄O
pchembl 7.01 ~97.7 nM
Mol. weight 428.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4552037
UniProt (similar protein)
P31153
pchembl
7.010 (~97.7 nM)
Target protein
VK055_4104

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 428.50 Da
LogP (Crippen) 5.88
H-bond donors 1
H-bond acceptors 4
TPSA 63.05 Ų
Rotatable bonds 3
Aromatic rings 6 / 6
Heavy atoms 33
Fraction sp³ C 0.04
Formula C₂₈H₂₀N₄O

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 63.1
  • −1 ≤ LogP ≤ 5 5.88
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 428.5
  • LogP ≤ 5 5.88
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 63.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChI 
InChI=1S/C28H20N4O/c1-18-24(22-14-15-23-21(17-22)13-8-16-29-23)28(33)32-27(30-18)25(19-9-4-2-5-10-19)26(31-32)20-11-6-3-7-12-20/h2-17,30H,1H3
InChIKey 
ZMZOMWGRJGQLDW-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
Curation
pdb_similarity_tanimoto
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 20

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)