Ligand profile

CHEMBL4582312

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog UniProt P31153 Formula C₃₀H₂₁N₇O
pchembl 8.15 ~7.1 nM
Mol. weight 495.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4582312
UniProt (similar protein)
P31153
pchembl
8.150 (~7.1 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) 6.04
H-bond donors 3
H-bond acceptors 6
TPSA 103.76 Ų
Rotatable bonds 5
Aromatic rings 7 / 7
Heavy atoms 38
Fraction sp³ C 0.00
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 103.8
  • −1 ≤ LogP ≤ 5 6.04
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 495.5
  • LogP ≤ 5 6.04
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 103.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1c(-c2ccc3ncccc3c2)c(Nc2cc[nH]n2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChI 
InChI=1S/C30H21N7O/c38-30-26(22-13-14-23-21(18-22)12-7-16-31-23)28(33-24-15-17-32-35-24)34-29-25(19-8-3-1-4-9-19)27(36-37(29)30)20-10-5-2-6-11-20/h1-18,34H,(H2,32,33,35)
InChIKey 
VPKYSEMBENYVIK-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)