Ligand profile

CHEMBL605902

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt P23526 Formula C₁₇H₁₈N₆O₄
pchembl 7.00 ~100.0 nM
Mol. weight 370.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL605902
UniProt (similar protein)
P23526
pchembl
7.000 (~100.0 nM)
Target protein
KP13_04751

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 370.37 Da
LogP (Crippen) 0.23
H-bond donors 3
H-bond acceptors 10
TPSA 140.90 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.29
Formula C₁₇H₁₈N₆O₄

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 140.9
  • −1 ≤ LogP ≤ 5 0.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 370.4
  • LogP ≤ 5 0.23
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 140.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1ncn2C1O[C@H](/C=N/OCc2ccccc2)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C17H18N6O4/c18-15-12-16(20-8-19-15)23(9-21-12)17-14(25)13(24)11(27-17)6-22-26-7-10-4-2-1-3-5-10/h1-6,8-9,11,13-14,17,24-25H,7H2,(H2,18,19,20)/b22-6+/t11-,13-,14-,17?/m1/s1
InChIKey 
IJZVRNLYGCRZES-ABQCRRETSA-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)