Ligand profile

ZINC71254558

Virtual-screening candidate from ZINC.

Bound to: KP13_05529 — N-Acetyltransferase domain-containing protein

Via homolog UniProt A0A5P8YIA2 Formula C₁₉H₄₀O₉S
Tanimoto 0.69
Mol. weight 444.59 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71254558
UniProt (similar protein)
A0A5P8YIA2
Tanimoto
0.688
Target protein
KP13_05529

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.59 Da
LogP (Crippen) 0.70
H-bond donors 1
H-bond acceptors 10
TPSA 83.07 Ų
Rotatable bonds 26
Aromatic rings 0 / 0
Heavy atoms 29
Fraction sp³ C 1.00
Formula C₁₉H₄₀O₉S

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 83.1
  • −1 ≤ LogP ≤ 5 0.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 444.6
  • LogP ≤ 5 0.70
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 26
  • TPSA ≤ 140 Ų 83.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCOCCOCCOCCOCCOCCS
InChI 
InChI=1S/C19H40O9S/c1-20-2-3-21-4-5-22-6-7-23-8-9-24-10-11-25-12-13-26-14-15-27-16-17-28-18-19-29/h29H,2-19H2,1H3
InChIKey 
CDNIDSBAWGKXHY-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
PG5
Homolog
A0A5P8YIA2

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_05529.

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)