Ligand profile

ZINC1083807034

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0A5P8YIA2 Formula C₅H₉Cl₃O₂
Tanimoto 0.61
Mol. weight 207.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1083807034
UniProt (similar protein)
A0A5P8YIA2
Tanimoto
0.611
Target protein
KP13_05529

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 207.48 Da
LogP (Crippen) 2.02
H-bond donors 0
H-bond acceptors 2
TPSA 18.46 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 10
Fraction sp³ C 1.00
Formula C₅H₉Cl₃O₂

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 18.5
  • −1 ≤ LogP ≤ 5 2.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 207.5
  • LogP ≤ 5 2.02
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 18.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCC(Cl)(Cl)Cl
InChI 
InChI=1S/C5H9Cl3O2/c1-9-2-3-10-4-5(6,7)8/h2-4H2,1H3
InChIKey 
SMDMAMYBQOCZNY-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)