Ligand profile

CHEMBL4567243

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog UniProt P31153 Formula C₂₅H₂₀N₄O₂
pchembl 7.00 ~100.0 nM
Mol. weight 408.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4567243
UniProt (similar protein)
P31153
pchembl
7.000 (~100.0 nM)
Target protein
KP13_02726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 408.46 Da
LogP (Crippen) 4.74
H-bond donors 1
H-bond acceptors 5
TPSA 72.28 Ų
Rotatable bonds 4
Aromatic rings 5 / 5
Heavy atoms 31
Fraction sp³ C 0.08
Formula C₂₅H₂₀N₄O₂

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 72.3
  • −1 ≤ LogP ≤ 5 4.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 408.5
  • LogP ≤ 5 4.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 72.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(-c2c(C)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cn1
InChI 
InChI=1S/C25H20N4O2/c1-16-21(19-13-14-20(31-2)26-15-19)25(30)29-24(27-16)22(17-9-5-3-6-10-17)23(28-29)18-11-7-4-8-12-18/h3-15,27H,1-2H3
InChIKey 
IOSVXUAEUBNUEZ-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 KP13_02726.

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)