Ligand profile

CHEMBL3322534

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt P23526 Formula C₃₁H₃₆Cl₂N₄O₃
pchembl 6.47 ~338.8 nM
Mol. weight 583.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3322534
UniProt (similar protein)
P23526
pchembl
6.470 (~338.8 nM)
Target protein
KP13_04751

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 583.56 Da
LogP (Crippen) 5.51
H-bond donors 1
H-bond acceptors 5
TPSA 65.12 Ų
Rotatable bonds 13
Aromatic rings 3 / 4
Heavy atoms 40
Fraction sp³ C 0.35
Formula C₃₁H₃₆Cl₂N₄O₃

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 5.51
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 583.6
  • LogP ≤ 5 5.51
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 65.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CCc1ccccc1)C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChI 
InChI=1S/C31H36Cl2N4O3/c1-35(19-15-24-7-3-2-4-8-24)31(39)23-37(22-30(38)34-16-20-36-17-5-6-18-36)28-21-26(33)11-14-29(28)40-27-12-9-25(32)10-13-27/h2-4,7-14,21H,5-6,15-20,22-23H2,1H3,(H,34,38)
InChIKey 
RRGGGIQHTKRDSQ-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)