Ligand profile

AGA

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0238 — nitrate reductase, alpha subunit

Via homolog PDB 1q16 UniProt P09152 Formula C₁₉H₃₆O₁₀P⁻
Mol. weight 455.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
AGA
PDB
1q16
UniProt (similar protein)
P09152
Target protein
VK055_0238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 455.46 Da
LogP (Crippen) 1.85
H-bond donors 2
H-bond acceptors 10
TPSA 151.65 Ų
Rotatable bonds 19
Aromatic rings 0 / 0
Heavy atoms 30
Fraction sp³ C 0.89
Formula C₁₉H₃₆O₁₀P⁻

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.

  • TPSA ≤ 90 Ų 151.7
  • −1 ≤ LogP ≤ 5 1.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 455.5
  • LogP ≤ 5 1.85
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 19
  • TPSA ≤ 140 Ų 151.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC(=O)O[C@H](COC(=O)CCCC)COP(=O)([O-])OC[C@H](CO)O
InChI 
InChI=1S/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/p-1/t16-,17+/m0/s1
InChIKey 
UQSXQYRZHMGKIE-DLBZAZTESA-M

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF02665' 'PF13247' 'PF14710

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0238.

PDB 12

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)