Ligand profile

CHEMBL50600

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt P23526 Formula C₁₁H₁₄N₄O₂
pchembl 6.78 ~166.0 nM
Mol. weight 234.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL50600
UniProt (similar protein)
P23526
pchembl
6.780 (~166.0 nM)
Target protein
KP13_04751

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.26 Da
LogP (Crippen) -0.08
H-bond donors 3
H-bond acceptors 6
TPSA 97.19 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.27
Formula C₁₁H₁₄N₄O₂

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 -0.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 234.3
  • LogP ≤ 5 -0.08
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 97.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nccc2c1ncn2CC=C(CO)CO
InChI 
InChI=1S/C11H14N4O2/c12-11-10-9(1-3-13-11)15(7-14-10)4-2-8(5-16)6-17/h1-3,7,16-17H,4-6H2,(H2,12,13)
InChIKey 
FUUYDTABCNSHPB-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
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)