Ligand profile

CHEMBL501355

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04296 — putative alpha-xylosidase

Via homolog UniProt Q8BVW0 Formula C₇H₁₅NO₅
pchembl 6.47 ~338.8 nM
Mol. weight 193.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL501355
UniProt (similar protein)
Q8BVW0
pchembl
6.470 (~338.8 nM)
Target protein
KP13_04296

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 193.20 Da
LogP (Crippen) -3.61
H-bond donors 6
H-bond acceptors 6
TPSA 113.18 Ų
Rotatable bonds 2
Aromatic rings 0 / 1
Heavy atoms 13
Fraction sp³ C 1.00
Formula C₇H₁₅NO₅

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 113.2
  • −1 ≤ LogP ≤ 5 -3.61
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 193.2
  • LogP ≤ 5 -3.61
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 113.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3-,4-,5-,6+,7+/m1/s1
InChIKey 
CLVUFWXGNIFGNC-OVHBTUCOSA-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
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_04296.

PDB 1

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

Ligand PDB entry

ChEMBL 2

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)