Binder profile

ZINC96509633

Virtual-screening candidate from ZINC.

Bound to: PA4151 — acetoin catabolism protein AcoB

Via homolog UniProt Q5SLR3 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
PA4151

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.

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 TPW 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 binders for this protein

Quick navigation to other ligands bound to PA4151.

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)