Ligand profile

CHEMBL3322560

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt P23526 Formula C₃₁H₃₄Cl₂N₄O₃

pchembl 6.22 ~602.6 nM

Mol. weight 581.54 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3322560
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 581.54 Da

LogP (Crippen) 5.09

H-bond donors 2

H-bond acceptors 5

TPSA 73.91 Å²

Rotatable bonds 10

Aromatic rings 3 / 5

Heavy atoms 40

Fraction sp³ C 0.35

Formula C₃₁H₃₄Cl₂N₄O₃

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 5.09

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 581.5
LogP ≤ 5 5.09
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)NC[C@H]1CCCN1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1

InChI

InChI=1S/C31H34Cl2N4O3/c1-36(26-15-21-5-2-3-6-22(21)16-26)31(39)20-37(19-30(38)35-18-25-7-4-14-34-25)28-17-24(33)10-13-29(28)40-27-11-8-23(32)9-12-27/h2-3,5-6,8-13,17,25-26,34H,4,7,14-16,18-20H2,1H3,(H,35,38)/t25-/m1/s1

InChIKey

ZVAPSFHTGAGEON-RUZDIDTESA-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 CHEMBL3322560 →
UniProt UniProt P23526 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3322560”) →

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)