Ligand profile

CHEMBL3322556

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt P23526 Formula C₃₁H₃₆Cl₂N₄O₃
pchembl 7.31 ~49.0 nM
Mol. weight 583.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3322556
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 583.56 Da
LogP (Crippen) 5.33
H-bond donors 2
H-bond acceptors 5
TPSA 73.91 Ų
Rotatable bonds 12
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 73.9
  • −1 ≤ LogP ≤ 5 5.33
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 583.6
  • LogP ≤ 5 5.33
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 73.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)NCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChI 
InChI=1S/C31H36Cl2N4O3/c1-21(2)34-14-15-35-30(38)19-37(20-31(39)36(3)26-16-22-6-4-5-7-23(22)17-26)28-18-25(33)10-13-29(28)40-27-11-8-24(32)9-12-27/h4-13,18,21,26,34H,14-17,19-20H2,1-3H3,(H,35,38)
InChIKey 
GECQJDHEGVDGLS-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)