Ligand profile

CHEMBL3322541

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt P23526 Formula C₃₃H₃₈Cl₂N₄O₃
pchembl 7.09 ~81.3 nM
Mol. weight 609.60 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3322541
UniProt (similar protein)
P23526
pchembl
7.090 (~81.3 nM)
Target protein
KP13_04751

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 609.60 Da
LogP (Crippen) 5.82
H-bond donors 1
H-bond acceptors 5
TPSA 65.12 Ų
Rotatable bonds 11
Aromatic rings 3 / 5
Heavy atoms 42
Fraction sp³ C 0.39
Formula C₃₃H₃₈Cl₂N₄O₃

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 65.1
  • −1 ≤ LogP ≤ 5 5.82
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 609.6
  • LogP ≤ 5 5.82
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 65.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1CCc2ccccc2C1
InChI 
InChI=1S/C33H38Cl2N4O3/c1-37(28-12-8-24-6-2-3-7-25(24)20-28)33(41)23-39(22-32(40)36-16-19-38-17-4-5-18-38)30-21-27(35)11-15-31(30)42-29-13-9-26(34)10-14-29/h2-3,6-7,9-11,13-15,21,28H,4-5,8,12,16-20,22-23H2,1H3,(H,36,40)
InChIKey 
XEOSNEZQGYRQBX-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)