Ligand profile

ZINC95553643

Virtual-screening candidate from ZINC.

Bound to: KP13_00143 — Alpha-xylosidase

Via homolog UniProt Q653V4 Formula C₁₇H₃₅NO₅
Tanimoto 0.69
Mol. weight 333.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95553643
UniProt (similar protein)
Q653V4
Tanimoto
0.692
Target protein
KP13_00143

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 333.47 Da
LogP (Crippen) 0.25
H-bond donors 5
H-bond acceptors 6
TPSA 104.39 Ų
Rotatable bonds 10
Aromatic rings 0 / 1
Heavy atoms 23
Fraction sp³ C 1.00
Formula C₁₇H₃₅NO₅

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 104.4
  • −1 ≤ LogP ≤ 5 0.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 333.5
  • LogP ≤ 5 0.25
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 104.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(O)(CC)CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChI 
InChI=1S/C17H35NO5/c1-3-17(23,4-2)9-7-5-6-8-10-18-11-14(20)16(22)15(21)13(18)12-19/h13-16,19-23H,3-12H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKey 
VLVMPUBHMJVGPH-QKPAOTATSA-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)