Binder profile

ZINC1532705

Virtual-screening candidate from ZINC.

Bound to: PA0132 — beta alanine--pyruvate transaminase

Via homolog UniProt Q9I700 C8H12NO6P
Tanimoto 0.55
Mol. weight 249.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1532705
UniProt (similar protein)
Q9I700
Tanimoto
0.545
Target protein
PA0132

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 249.16 Da
LogP (Crippen) 0.20
H-bond donors 4
H-bond acceptors 5
TPSA 120.11 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.38
Formula C8H12NO6P

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 249.2
  • LogP ≤ 5 0.20
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 120.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(COP(=O)(O)O)c(CO)c1O
InChI 
InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)
InChIKey 
WHOMFKWHIQZTHY-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Query
PXG
Homolog
Q9I700

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)