Ligand profile

ZINC19429847

Virtual-screening candidate from ZINC.

Bound to: KP13_03835 — Protein aegA

Via homolog UniProt Q05756 Formula C₇H₁₆N₂O₃S
Tanimoto 0.61
Mol. weight 208.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19429847
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 208.28 Da
LogP (Crippen) -1.16
H-bond donors 1
H-bond acceptors 4
TPSA 80.47 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.86
Formula C₇H₁₆N₂O₃S

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 80.5
  • −1 ≤ LogP ≤ 5 -1.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 208.3
  • LogP ≤ 5 -1.16
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 80.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)C(=O)[C@@H](N)CCS(C)(=O)=O
InChI 
InChI=1S/C7H16N2O3S/c1-9(2)7(10)6(8)4-5-13(3,11)12/h6H,4-5,8H2,1-3H3/t6-/m0/s1
InChIKey 
GYHJUCYBQZVJKZ-LURJTMIESA-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)