Ligand profile

CHEMBL3322561

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt P23526 Formula C₃₂H₃₆Cl₂N₄O₃

pchembl 6.82 ~151.4 nM

Mol. weight 595.57 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3322561
UniProt (similar protein): P23526
pchembl: 6.820 (~151.4 nM)
Target protein: KP13_04751

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 595.57 Da

LogP (Crippen) 5.48

H-bond donors 2

H-bond acceptors 5

TPSA 73.91 Å²

Rotatable bonds 10

Aromatic rings 3 / 5

Heavy atoms 41

Fraction sp³ C 0.38

Formula C₃₂H₃₆Cl₂N₄O₃

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 73.9
−1 ≤ LogP ≤ 5 5.48

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 595.6
LogP ≤ 5 5.48
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 10
TPSA ≤ 140 Å² 73.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN(C(=O)CN(CC(=O)NCC1CCCCN1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1

InChI

InChI=1S/C32H36Cl2N4O3/c1-37(27-16-22-6-2-3-7-23(22)17-27)32(40)21-38(20-31(39)36-19-26-8-4-5-15-35-26)29-18-25(34)11-14-30(29)41-28-12-9-24(33)10-13-28/h2-3,6-7,9-14,18,26-27,35H,4-5,8,15-17,19-21H2,1H3,(H,36,39)

InChIKey

XXNWVXIJINZVON-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.

ChEMBL ChEMBL compound CHEMBL3322561 →
UniProt UniProt P23526 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3322561”) →

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)