Ligand profile

CHEMBL4580282

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog UniProt P31153 Formula C₃₀H₂₁N₇O
pchembl 7.00 ~100.0 nM
Mol. weight 495.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4580282
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 495.55 Da
LogP (Crippen) 5.28
H-bond donors 2
H-bond acceptors 6
TPSA 104.62 Ų
Rotatable bonds 5
Aromatic rings 7 / 7
Heavy atoms 38
Fraction sp³ C 0.03
Formula C₃₀H₂₁N₇O

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 104.6
  • −1 ≤ LogP ≤ 5 5.28
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 495.5
  • LogP ≤ 5 5.28
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 104.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1c(-c2ccc3ncccc3c2)c(Cc2ncn[nH]2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChI 
InChI=1S/C30H21N7O/c38-30-26(22-13-14-23-21(16-22)12-7-15-31-23)24(17-25-32-18-33-35-25)34-29-27(19-8-3-1-4-9-19)28(36-37(29)30)20-10-5-2-6-11-20/h1-16,18,34H,17H2,(H,32,33,35)
InChIKey 
AUGLMSYPTUYVMS-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)