Ligand profile

ZINC26513846

Virtual-screening candidate from ZINC.

Bound to: KP13_03835 — Protein aegA

Via homolog UniProt Q05756 Formula C₇H₁₅NO₄S
Tanimoto 0.61
Mol. weight 209.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC26513846
UniProt (similar protein)
Q05756
Tanimoto
0.607
Target protein
KP13_03835

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 209.27 Da
LogP (Crippen) -0.69
H-bond donors 1
H-bond acceptors 5
TPSA 86.46 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.86
Formula C₇H₁₅NO₄S

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 86.5
  • −1 ≤ LogP ≤ 5 -0.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 209.3
  • LogP ≤ 5 -0.69
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 86.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)[C@H](N)CCS(C)(=O)=O
InChI 
InChI=1S/C7H15NO4S/c1-3-12-7(9)6(8)4-5-13(2,10)11/h6H,3-5,8H2,1-2H3/t6-/m1/s1
InChIKey 
QWPSWRSKVMHVTQ-ZCFIWIBFSA-N

Provenance

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

Method
LigQ nearest_k
Query
OMT
Homolog
Q05756

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_03835.

PDB 8

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)