Ligand profile

CHEMBL3322547

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt P23526 Formula C₃₁H₃₅Cl₂N₅O₃

pchembl 7.89 ~12.9 nM

Mol. weight 596.56 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3322547
UniProt (similar protein): P23526
pchembl: 7.890 (~12.9 nM)
Target protein: KP13_04751

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 596.56 Da

LogP (Crippen) 5.19

H-bond donors 1

H-bond acceptors 6

TPSA 68.36 Å²

Rotatable bonds 11

Aromatic rings 3 / 5

Heavy atoms 41

Fraction sp³ C 0.35

Formula C₃₁H₃₅Cl₂N₅O₃

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 68.4
−1 ≤ LogP ≤ 5 5.19

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 596.6
LogP ≤ 5 5.19
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 6

Veber's rules Fail

Rotatable bonds ≤ 10 11
TPSA ≤ 140 Å² 68.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)N1Cc2ccccc2C1

InChI

InChI=1S/C31H35Cl2N5O3/c1-35(38-19-23-6-2-3-7-24(23)20-38)31(40)22-37(21-30(39)34-14-17-36-15-4-5-16-36)28-18-26(33)10-13-29(28)41-27-11-8-25(32)9-12-27/h2-3,6-13,18H,4-5,14-17,19-22H2,1H3,(H,34,39)

InChIKey

DLTFBTLNLNZCBH-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 CHEMBL3322547 →
UniProt UniProt P23526 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3322547”) →

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)