Ligand profile

ZINC44351037

Virtual-screening candidate from ZINC.

Bound to: KP13_00143 — Alpha-xylosidase

Via homolog UniProt Q653V4 Formula C₁₈H₃₇NO₄
Tanimoto 1.00
Mol. weight 331.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC44351037
UniProt (similar protein)
Q653V4
Tanimoto
1.000
Target protein
KP13_00143

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 331.50 Da
LogP (Crippen) 1.67
H-bond donors 4
H-bond acceptors 5
TPSA 84.16 Ų
Rotatable bonds 12
Aromatic rings 0 / 1
Heavy atoms 23
Fraction sp³ C 1.00
Formula C₁₈H₃₇NO₄

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 1.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 331.5
  • LogP ≤ 5 1.67
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 84.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChI 
InChI=1S/C18H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-16(21)18(23)17(22)15(19)14-20/h15-18,20-23H,2-14H2,1H3/t15-,16+,17-,18-/m1/s1
InChIKey 
TYXAKMAAZJJHCB-XMTFNYHQSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL408500
Homolog
Q653V4

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 2

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)