Ligand profile

2H3

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

Bound to: VK055_2044 — oxidoreductase, NAD-binding Rossmann fold family protein

Via homolog PDB 4n54 UniProt A0A0J9X1Y7 Formula C₆H₁₂O₆
Mol. weight 180.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2H3
PDB
4n54
UniProt (similar protein)
A0A0J9X1Y7
Target protein
VK055_2044

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 180.16 Da
LogP (Crippen) -3.83
H-bond donors 6
H-bond acceptors 6
TPSA 121.38 Ų
Rotatable bonds 0
Aromatic rings 0 / 1
Heavy atoms 12
Fraction sp³ C 1.00
Formula C₆H₁₂O₆

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 121.4
  • −1 ≤ LogP ≤ 5 -3.83
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 180.2
  • LogP ≤ 5 -3.83
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 121.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1(C(C(C(C(C1O)O)O)O)O)O
InChI 
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
InChIKey 
CDAISMWEOUEBRE-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
PF01408' 'PF22725

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_2044.

PDB 4

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)