Ligand profile

ZINC3825455

Virtual-screening candidate from ZINC.

Bound to: KP13_04296 — putative alpha-xylosidase

Via homolog UniProt Q14697 Formula C₁₅H₃₁NO₅
Tanimoto 0.70
Mol. weight 305.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3825455
UniProt (similar protein)
Q14697
Tanimoto
0.703
Target protein
KP13_04296

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 305.42 Da
LogP (Crippen) -0.27
H-bond donors 4
H-bond acceptors 6
TPSA 93.39 Ų
Rotatable bonds 10
Aromatic rings 0 / 1
Heavy atoms 21
Fraction sp³ C 1.00
Formula C₁₅H₃₁NO₅

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 93.4
  • −1 ≤ LogP ≤ 5 -0.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 305.4
  • LogP ≤ 5 -0.27
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 93.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCOCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChI 
InChI=1S/C15H31NO5/c1-2-8-21-9-6-4-3-5-7-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1
InChIKey 
OLYHECNPMKMYII-LXTVHRRPSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
NBV
Homolog
Q14697

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 3

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)