Ligand profile

CHEMBL3597817

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt P23526 Formula C₃₅H₄₂Cl₂N₄O₅
pchembl 7.22 ~60.3 nM
Mol. weight 669.65 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3597817
UniProt (similar protein)
P23526
pchembl
7.220 (~60.3 nM)
Target protein
KP13_04751

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 669.65 Da
LogP (Crippen) 6.59
H-bond donors 1
H-bond acceptors 6
TPSA 91.42 Ų
Rotatable bonds 12
Aromatic rings 3 / 4
Heavy atoms 46
Fraction sp³ C 0.40
Formula C₃₅H₄₂Cl₂N₄O₅

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 6.59
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 669.7
  • LogP ≤ 5 6.59
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 91.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChI 
InChI=1S/C35H42Cl2N4O5/c1-6-40(34(44)46-35(2,3)4)18-17-38-32(42)22-41(23-33(43)39(5)28-19-24-9-7-8-10-25(24)20-28)30-21-27(37)13-16-31(30)45-29-14-11-26(36)12-15-29/h7-16,21,28H,6,17-20,22-23H2,1-5H3,(H,38,42)
InChIKey 
SLNJPFAYTQWYGR-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)