Binder profile

ZINC3074813

Virtual-screening candidate from ZINC.

Bound to: PA0132 — beta alanine--pyruvate transaminase

Via homolog UniProt A0A2W0F5X5 C13H22O5
Tanimoto 0.50
Mol. weight 258.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3074813
UniProt (similar protein)
A0A2W0F5X5
Tanimoto
0.500
Target protein
PA0132

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 258.31 Da
LogP (Crippen) 2.63
H-bond donors 2
H-bond acceptors 3
TPSA 91.67 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.77
Formula C13H22O5

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 258.3
  • LogP ≤ 5 2.63
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 91.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCCC(=O)CCCCCC(=O)O
InChI 
InChI=1S/C13H22O5/c14-11(7-3-1-5-9-12(15)16)8-4-2-6-10-13(17)18/h1-10H2,(H,15,16)(H,17,18)
InChIKey 
OETDBDZZHBMHQQ-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
SIN
Homolog
A0A2W0F5X5

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA0132.

PDB 5

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

Ligand PDB entry

ZINC 35

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

Compound Similarity (Tanimoto)