Ligand profile

CHEMBL4856769

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog UniProt P31153 Formula C₂₅H₂₆N₄O₂
pchembl 6.99 ~102.3 nM
Mol. weight 414.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4856769
UniProt (similar protein)
P31153
pchembl
6.990 (~102.3 nM)
Target protein
KP13_02726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 414.51 Da
LogP (Crippen) 4.37
H-bond donors 1
H-bond acceptors 6
TPSA 62.77 Ų
Rotatable bonds 3
Aromatic rings 4 / 5
Heavy atoms 31
Fraction sp³ C 0.28
Formula C₂₅H₂₆N₄O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 62.8
  • −1 ≤ LogP ≤ 5 4.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 414.5
  • LogP ≤ 5 4.37
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 62.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(-c2ccc(O)cc2)c(=O)n2nc(-c3ccccc3)c(N3CCCCC3)c2n1C
InChI 
InChI=1S/C25H26N4O2/c1-17-21(18-11-13-20(30)14-12-18)25(31)29-24(27(17)2)23(28-15-7-4-8-16-28)22(26-29)19-9-5-3-6-10-19/h3,5-6,9-14,30H,4,7-8,15-16H2,1-2H3
InChIKey 
TZXTVFZQZBCYOF-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)