Ligand profile

CHEMBL3322542

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt P23526 Formula C₃₅H₄₂Cl₂N₄O₃
pchembl 6.28 ~524.8 nM
Mol. weight 637.65 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3322542
UniProt (similar protein)
P23526
pchembl
6.280 (~524.8 nM)
Target protein
KP13_04751

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 637.65 Da
LogP (Crippen) 6.99
H-bond donors 1
H-bond acceptors 5
TPSA 65.12 Ų
Rotatable bonds 12
Aromatic rings 3 / 5
Heavy atoms 44
Fraction sp³ C 0.43
Formula C₃₅H₄₂Cl₂N₄O₃

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 6.99
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 637.7
  • LogP ≤ 5 6.99
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • 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)[C@H]1CC[C@H](c2ccccc2)CC1
InChI 
InChI=1S/C35H42Cl2N4O3/c1-39(30-14-9-27(10-15-30)26-7-3-2-4-8-26)35(43)25-41(24-34(42)38-19-22-40-20-5-6-21-40)32-23-29(37)13-18-33(32)44-31-16-11-28(36)12-17-31/h2-4,7-8,11-13,16-18,23,27,30H,5-6,9-10,14-15,19-22,24-25H2,1H3,(H,38,42)/t27-,30-
InChIKey 
IUWYCRAYDYCRST-CCURTVBJSA-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)