Ligand profile

CHEMBL4529030

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog UniProt P31153 Formula C₂₉H₂₆N₆O₂
pchembl 7.55 ~28.2 nM
Mol. weight 490.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4529030
UniProt (similar protein)
P31153
pchembl
7.550 (~28.2 nM)
Target protein
KP13_02726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 490.57 Da
LogP (Crippen) 5.86
H-bond donors 2
H-bond acceptors 7
TPSA 97.20 Ų
Rotatable bonds 6
Aromatic rings 5 / 6
Heavy atoms 37
Fraction sp³ C 0.17
Formula C₂₉H₂₆N₆O₂

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 97.2
  • −1 ≤ LogP ≤ 5 5.86
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 490.6
  • LogP ≤ 5 5.86
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 97.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(-c2c(Nc3cnccn3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChI 
InChI=1S/C29H26N6O2/c1-37-22-14-12-20(13-15-22)25-27(32-23-18-30-16-17-31-23)33-28-24(19-8-4-2-5-9-19)26(34-35(28)29(25)36)21-10-6-3-7-11-21/h3,6-8,10-18,33H,2,4-5,9H2,1H3,(H,31,32)
InChIKey 
BWCLWXCPCKHWNL-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)