Ligand profile

ASZ

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

Bound to: KP13_02140 — Outer membrane pore protein E

Via homolog PDB 2xe5 UniProt Q9K597 Formula C₄H₁₁NO₃S
Mol. weight 153.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ASZ
PDB
2xe5
UniProt (similar protein)
Q9K597
Target protein
KP13_02140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 153.20 Da
LogP (Crippen) -0.56
H-bond donors 1
H-bond acceptors 3
TPSA 57.61 Ų
Rotatable bonds 3
Aromatic rings 0 / 0
Heavy atoms 9
Fraction sp³ C 1.00
Formula C₄H₁₁NO₃S

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 57.6
  • −1 ≤ LogP ≤ 5 -0.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 153.2
  • LogP ≤ 5 -0.56
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 57.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)CCS(=O)(=O)O
InChI 
InChI=1S/C4H11NO3S/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H,6,7,8)
InChIKey 
CFAFEJHONLMPQY-UHFFFAOYSA-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
PF00267

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_02140.

PDB 14

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)