Ligand profile

ZINC96509633

Virtual-screening candidate from ZINC.

Bound to: KP13_02899 — Acetoin:2,6-dichlorophenolindophenol oxidoreductase subunit beta

Via homolog UniProt Q5SLR3 Formula C₈H₁₁F₃O₄
Tanimoto 0.52
Mol. weight 228.17 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96509633
UniProt (similar protein)
Q5SLR3
Tanimoto
0.522
Target protein
KP13_02899

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 228.17 Da
LogP (Crippen) 1.89
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.75
Formula C₈H₁₁F₃O₄

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 74.6
  • −1 ≤ LogP ≤ 5 1.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 228.2
  • LogP ≤ 5 1.89
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCC(CCC(=O)O)C(F)(F)F
InChI 
InChI=1S/C8H11F3O4/c9-8(10,11)5(1-3-6(12)13)2-4-7(14)15/h5H,1-4H2,(H,12,13)(H,14,15)
InChIKey 
PJPGCGKGNOYCNG-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
4MV
Homolog
Q5SLR3

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_02899.

PDB 8

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

Ligand PDB entry

ZINC 12

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

Compound Similarity (Tanimoto)