Ligand profile

CHEMBL3597822

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt P23526 Formula C₃₆H₄₂Cl₂N₄O₅
pchembl 6.22 ~602.6 nM
Mol. weight 681.66 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3597822
UniProt (similar protein)
P23526
pchembl
6.220 (~602.6 nM)
Target protein
KP13_04751

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 681.66 Da
LogP (Crippen) 6.73
H-bond donors 1
H-bond acceptors 6
TPSA 91.42 Ų
Rotatable bonds 10
Aromatic rings 3 / 5
Heavy atoms 47
Fraction sp³ C 0.42
Formula C₃₆H₄₂Cl₂N₄O₅

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 91.4
  • −1 ≤ LogP ≤ 5 6.73
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 681.7
  • LogP ≤ 5 6.73
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 91.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C(=O)CN(CC(=O)NC[C@H]1CCCN1C(=O)OC(C)(C)C)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1
InChI 
InChI=1S/C36H42Cl2N4O5/c1-36(2,3)47-35(45)42-17-7-10-28(42)21-39-33(43)22-41(23-34(44)40(4)29-18-24-8-5-6-9-25(24)19-29)31-20-27(38)13-16-32(31)46-30-14-11-26(37)12-15-30/h5-6,8-9,11-16,20,28-29H,7,10,17-19,21-23H2,1-4H3,(H,39,43)/t28-/m1/s1
InChIKey 
YLERKPYXQJNREW-MUUNZHRXSA-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)