Ligand profile

ZINC44960157

Virtual-screening candidate from ZINC.

Bound to: KP13_00143 — Alpha-xylosidase

Via homolog UniProt Q653V4 Formula C₁₈H₃₈N₂O₄
Tanimoto 0.71
Mol. weight 346.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC44960157
UniProt (similar protein)
Q653V4
Tanimoto
0.714
Target protein
KP13_00143

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 346.51 Da
LogP (Crippen) 0.61
H-bond donors 5
H-bond acceptors 6
TPSA 110.18 Ų
Rotatable bonds 13
Aromatic rings 0 / 1
Heavy atoms 24
Fraction sp³ C 1.00
Formula C₁₈H₃₈N₂O₄

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 110.2
  • −1 ≤ LogP ≤ 5 0.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 346.5
  • LogP ≤ 5 0.61
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 110.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCCCCCCCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChI 
InChI=1S/C18H38N2O4/c19-11-9-7-5-3-1-2-4-6-8-10-12-20-13-16(22)18(24)17(23)15(20)14-21/h15-18,21-24H,1-14,19H2/t15-,16-,17-,18-/m1/s1
InChIKey 
XUKDCKJRAWVROB-BRSBDYLESA-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)