Ligand profile

CHEMBL4551093

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog UniProt P31153 Formula C₃₀H₂₃N₅O₂
pchembl 7.00 ~100.0 nM
Mol. weight 485.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4551093
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 485.55 Da
LogP (Crippen) 5.92
H-bond donors 2
H-bond acceptors 5
TPSA 92.15 Ų
Rotatable bonds 5
Aromatic rings 6 / 6
Heavy atoms 37
Fraction sp³ C 0.07
Formula C₃₀H₂₃N₅O₂

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 92.1
  • −1 ≤ LogP ≤ 5 5.92
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 485.5
  • LogP ≤ 5 5.92
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 92.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(=O)Nc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChI 
InChI=1S/C30H23N5O2/c1-2-24(36)32-28-26(22-15-16-23-21(18-22)14-9-17-31-23)30(37)35-29(33-28)25(19-10-5-3-6-11-19)27(34-35)20-12-7-4-8-13-20/h3-18,33H,2H2,1H3,(H,32,36)
InChIKey 
RMCRWDVUMNLLIR-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)