Ligand profile

ZINC1662516

Virtual-screening candidate from ZINC.

Bound to: KP13_03634 — Maltose O-acetyltransferase

Via homolog UniProt P26839 Formula C₉H₁₆N₂O₃S
Tanimoto 0.51
Mol. weight 232.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1662516
UniProt (similar protein)
P26839
Tanimoto
0.511
Target protein
KP13_03634

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 232.30 Da
LogP (Crippen) -0.09
H-bond donors 2
H-bond acceptors 4
TPSA 75.27 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.67
Formula C₉H₁₆N₂O₃S

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 75.3
  • −1 ≤ LogP ≤ 5 -0.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 232.3
  • LogP ≤ 5 -0.09
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 75.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)NCCC(=O)NCCSC(C)=O
InChI 
InChI=1S/C9H16N2O3S/c1-7(12)10-4-3-9(14)11-5-6-15-8(2)13/h3-6H2,1-2H3,(H,10,12)(H,11,14)
InChIKey 
DDDVINJUMQBWAD-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
SXA
Homolog
P26839

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_03634.

PDB 6

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

Ligand PDB entry

ZINC 26

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

Compound Similarity (Tanimoto)