Ligand profile

CHEMBL4584451

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog UniProt P31153 Formula C₃₁H₂₆N₆O₄
pchembl 7.96 ~11.0 nM
Mol. weight 546.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4584451
UniProt (similar protein)
P31153
pchembl
7.960 (~11.0 nM)
Target protein
KP13_02726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 546.59 Da
LogP (Crippen) 5.98
H-bond donors 2
H-bond acceptors 9
TPSA 115.54 Ų
Rotatable bonds 7
Aromatic rings 6 / 6
Heavy atoms 41
Fraction sp³ C 0.10
Formula C₃₁H₂₆N₆O₄

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 115.5
  • −1 ≤ LogP ≤ 5 5.98
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 546.6
  • LogP ≤ 5 5.98
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 115.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)n1ccc(Nc2[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c(=O)c2-c2ccc(OC)cc2)n1
InChI 
InChI=1S/C31H26N6O4/c1-3-41-31(39)36-19-18-24(34-36)32-28-26(21-14-16-23(40-2)17-15-21)30(38)37-29(33-28)25(20-10-6-4-7-11-20)27(35-37)22-12-8-5-9-13-22/h4-19,33H,3H2,1-2H3,(H,32,34)
InChIKey 
JVLMKJFTVYMJIA-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)