Ligand profile

CHEMBL408500

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00143 — Alpha-xylosidase

Via homolog UniProt Q653V4 Formula C₁₅H₃₁NO₄
pchembl 7.28 ~52.5 nM
Mol. weight 289.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL408500
UniProt (similar protein)
Q653V4
pchembl
7.280 (~52.5 nM)
Target protein
KP13_00143

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 289.42 Da
LogP (Crippen) 0.50
H-bond donors 4
H-bond acceptors 5
TPSA 84.16 Ų
Rotatable bonds 9
Aromatic rings 0 / 1
Heavy atoms 20
Fraction sp³ C 1.00
Formula C₁₅H₃₁NO₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 84.2
  • −1 ≤ LogP ≤ 5 0.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 289.4
  • LogP ≤ 5 0.50
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 84.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChI 
InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1
InChIKey 
FTSCEGKYKXESFF-LXTVHRRPSA-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
Activity
Not Active
Curation
pdb_similarity_tanimoto
Binding sites
PF01055

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_00143.

PDB 10

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

Ligand PDB entry

ChEMBL 1

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)