Ligand profile

CHEMBL179130

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00143 — Alpha-xylosidase

Via homolog UniProt Q653V4 Formula C₆H₁₃NO₄
pchembl 7.10 ~79.4 nM
Mol. weight 163.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL179130
UniProt (similar protein)
Q653V4
pchembl
7.100 (~79.4 nM)
Target protein
KP13_00143

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 163.17 Da
LogP (Crippen) -2.97
H-bond donors 5
H-bond acceptors 5
TPSA 92.95 Ų
Rotatable bonds 1
Aromatic rings 0 / 1
Heavy atoms 11
Fraction sp³ C 1.00
Formula C₆H₁₃NO₄

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 93.0
  • −1 ≤ LogP ≤ 5 -2.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 163.2
  • LogP ≤ 5 -2.97
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 93.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@@H]1NC[C@@H](O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6+/m0/s1
InChIKey 
LXBIFEVIBLOUGU-BGPJRJDNSA-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
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)