Ligand profile

93Z

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00143 — Alpha-xylosidase

Via homolog PDB 5npb UniProt B3PEE6 Formula C₇H₁₄O₉S
Mol. weight 274.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
93Z
PDB
5npb
UniProt (similar protein)
B3PEE6
Target protein
KP13_00143

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.25 Da
LogP (Crippen) -3.76
H-bond donors 6
H-bond acceptors 8
TPSA 164.75 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 1.00
Formula C₇H₁₄O₉S

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 164.8
  • −1 ≤ LogP ≤ 5 -3.76
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 274.2
  • LogP ≤ 5 -3.76
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 164.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@@H]1[C@H]([C@@H]([C@H](C([C@H]1OS(=O)(=O)O)O)O)O)O)O
InChI 
InChI=1S/C7H14O9S/c8-1-2-3(9)4(10)5(11)6(12)7(2)16-17(13,14)15/h2-12H,1H2,(H,13,14,15)/t2-,3-,4+,5-,6?,7+/m1/s1
InChIKey 
PDBNIRCVRHFXAD-JBFGQTLDSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
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 9

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 50

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

Compound Similarity (Tanimoto)