Ligand profile

P22

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

Bound to: VK055_3208 — acetolactate synthase, large subunit, biosynthetic type

Via homolog PDB 1ybh UniProt P17597 Formula C₂H₈O₇P₂
Mol. weight 206.03 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
P22
PDB
1ybh
UniProt (similar protein)
P17597
Target protein
VK055_3208

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.03 Da
LogP (Crippen) 0.23
H-bond donors 3
H-bond acceptors 4
TPSA 113.29 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 11
Fraction sp³ C 1.00
Formula C₂H₈O₇P₂

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 113.3
  • −1 ≤ LogP ≤ 5 0.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.0
  • LogP ≤ 5 0.23
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 113.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCO[P@](=O)(O)OP(=O)(O)O
InChI 
InChI=1S/C2H8O7P2/c1-2-8-11(6,7)9-10(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)
InChIKey 
OJDJHGIXNZPZFD-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02775

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_3208.

PDB 13

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

Ligand PDB entry

ChEMBL 38

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)