Ligand profile

CHEMBL3597832

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt P23526 Formula C₂₉H₃₄Cl₃N₅O₃
pchembl 8.07 ~8.5 nM
Mol. weight 606.98 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3597832
UniProt (similar protein)
P23526
pchembl
8.070 (~8.5 nM)
Target protein
KP13_04751

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 606.98 Da
LogP (Crippen) 5.13
H-bond donors 2
H-bond acceptors 6
TPSA 77.15 Ų
Rotatable bonds 12
Aromatic rings 3 / 4
Heavy atoms 40
Fraction sp³ C 0.31
Formula C₂₉H₃₄Cl₃N₅O₃

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 77.1
  • −1 ≤ LogP ≤ 5 5.13
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 607.0
  • LogP ≤ 5 5.13
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 77.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1.Cl
InChI 
InChI=1S/C29H33Cl2N5O3.ClH/c1-3-32-14-15-33-28(37)19-35(20-29(38)34(2)36-17-21-6-4-5-7-22(21)18-36)26-16-24(31)10-13-27(26)39-25-11-8-23(30)9-12-25;/h4-13,16,32H,3,14-15,17-20H2,1-2H3,(H,33,37);1H
InChIKey 
LEEQRWUADCNPQP-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)