Ligand profile

CHEMBL3770736

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05294 — Beta-galactosidase 1

Via homolog UniProt Q8VNN2 Formula C₁₀H₂₂N₂O₃
pchembl 6.55 ~281.8 nM
Mol. weight 218.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3770736
UniProt (similar protein)
Q8VNN2
pchembl
6.550 (~281.8 nM)
Target protein
KP13_05294

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 218.30 Da
LogP (Crippen) -1.58
H-bond donors 5
H-bond acceptors 5
TPSA 98.74 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 1.00
Formula C₁₀H₂₂N₂O₃

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 98.7
  • −1 ≤ LogP ≤ 5 -1.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 218.3
  • LogP ≤ 5 -1.58
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 98.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChI 
InChI=1S/C10H22N2O3/c11-4-2-1-3-8-7(6-13)10(15)9(14)5-12-8/h7-10,12-15H,1-6,11H2/t7-,8+,9+,10-/m0/s1
InChIKey 
ABJSDMRXSVDIMB-JLIMGVALSA-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
PF02836' 'PF02837

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_05294.

PDB 11

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 5

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)