Ligand profile

CHEMBL3349025

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt P23526 Formula C₁₀H₁₂N₆O₄
pchembl 6.65 ~223.9 nM
Mol. weight 280.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3349025
UniProt (similar protein)
P23526
pchembl
6.650 (~223.9 nM)
Target protein
KP13_04751

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 280.24 Da
LogP (Crippen) -1.51
H-bond donors 4
H-bond acceptors 10
TPSA 151.90 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.40
Formula C₁₀H₁₂N₆O₄

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 151.9
  • −1 ≤ LogP ≤ 5 -1.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 280.2
  • LogP ≤ 5 -1.51
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 151.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C=NO)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C10H12N6O4/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(20-10)1-15-19/h1-4,6-7,10,17-19H,(H2,11,12,13)/t4-,6+,7+,10+/m0/s1
InChIKey 
PQUIYLVBEAXSHI-HGOUYRHRSA-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
PF00670' 'PF05221

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_04751.

PDB 7

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)