Ligand profile

ZINC71254563

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0A5P8YIA2 Formula C₂₁H₄₄O₁₀S
Tanimoto 0.69
Mol. weight 488.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71254563
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 488.64 Da
LogP (Crippen) 0.71
H-bond donors 1
H-bond acceptors 11
TPSA 92.30 Ų
Rotatable bonds 29
Aromatic rings 0 / 0
Heavy atoms 32
Fraction sp³ C 1.00
Formula C₂₁H₄₄O₁₀S

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 92.3
  • −1 ≤ LogP ≤ 5 0.71
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 488.6
  • LogP ≤ 5 0.71
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 29
  • TPSA ≤ 140 Ų 92.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS
InChI 
InChI=1S/C21H44O10S/c1-22-2-3-23-4-5-24-6-7-25-8-9-26-10-11-27-12-13-28-14-15-29-16-17-30-18-19-31-20-21-32/h32H,2-21H2,1H3
InChIKey 
GTRZIOCTKZBYHK-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)