Ligand profile

CHEMBL612224

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt P23526 Formula C₁₇H₁₇N₅O₅
pchembl 6.44 ~363.1 nM
Mol. weight 371.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL612224
UniProt (similar protein)
P23526
pchembl
6.440 (~363.1 nM)
Target protein
KP13_04751

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 371.35 Da
LogP (Crippen) -0.23
H-bond donors 3
H-bond acceptors 10
TPSA 145.61 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.29
Formula C₁₇H₁₇N₅O₅

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 145.6
  • −1 ≤ LogP ≤ 5 -0.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 371.4
  • LogP ≤ 5 -0.23
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 145.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1ncn2C1O[C@H](C(=O)OCc2ccccc2)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C17H17N5O5/c18-14-10-15(20-7-19-14)22(8-21-10)16-12(24)11(23)13(27-16)17(25)26-6-9-4-2-1-3-5-9/h1-5,7-8,11-13,16,23-24H,6H2,(H2,18,19,20)/t11-,12+,13-,16?/m0/s1
InChIKey 
MWRLOONYLXZSAW-IVMGVGPUSA-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)