Ligand profile

CHEMBL3322549

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt P23526 Formula C₂₈H₃₈Cl₂N₆O₅S
pchembl 7.31 ~49.0 nM
Mol. weight 641.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3322549
UniProt (similar protein)
P23526
pchembl
7.310 (~49.0 nM)
Target protein
KP13_04751

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 641.62 Da
LogP (Crippen) 2.75
H-bond donors 1
H-bond acceptors 8
TPSA 105.74 Ų
Rotatable bonds 12
Aromatic rings 2 / 4
Heavy atoms 42
Fraction sp³ C 0.50
Formula C₂₈H₃₈Cl₂N₆O₅S

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 105.7
  • −1 ≤ LogP ≤ 5 2.75
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 641.6
  • LogP ≤ 5 2.75
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 105.7
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)N1CCN(S(C)(=O)=O)CC1
InChI 
InChI=1S/C28H38Cl2N6O5S/c1-32(35-15-17-36(18-16-35)42(2,39)40)28(38)21-34(20-27(37)31-11-14-33-12-3-4-13-33)25-19-23(30)7-10-26(25)41-24-8-5-22(29)6-9-24/h5-10,19H,3-4,11-18,20-21H2,1-2H3,(H,31,37)
InChIKey 
JJURUOGFJVURKH-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)