Ligand profile

CHEMBL3290659

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt P23526 Formula C₁₂H₁₆N₄O₂
pchembl 7.44 ~36.3 nM
Mol. weight 248.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3290659
UniProt (similar protein)
P23526
pchembl
7.440 (~36.3 nM)
Target protein
KP13_04751

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 248.29 Da
LogP (Crippen) 0.38
H-bond donors 3
H-bond acceptors 6
TPSA 97.19 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 18
Fraction sp³ C 0.50
Formula C₁₂H₁₆N₄O₂

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 97.2
  • −1 ≤ LogP ≤ 5 0.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 248.3
  • LogP ≤ 5 0.38
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 97.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cnc(N)c2ncn([C@@H]3CC[C@@H](O)[C@H]3O)c12
InChI 
InChI=1S/C12H16N4O2/c1-6-4-14-12(13)9-10(6)16(5-15-9)7-2-3-8(17)11(7)18/h4-5,7-8,11,17-18H,2-3H2,1H3,(H2,13,14)/t7-,8-,11+/m1/s1
InChIKey 
ZQBPJFFFPKDRPP-XLDPMVHQSA-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)