Ligand profile

2F2

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

Bound to: VK055_2464 — guanosine monophosphate reductase

Via homolog PDB 4mz8 UniProt Q0P9J4 Formula C₂H₆O
Mol. weight 46.07 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2F2
PDB
4mz8
UniProt (similar protein)
Q0P9J4
Target protein
VK055_2464

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 46.07 Da
LogP (Crippen) 0.26
H-bond donors 0
H-bond acceptors 1
TPSA 9.23 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 3
Fraction sp³ C 1.00
Formula C₂H₆O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 9.2
  • −1 ≤ LogP ≤ 5 0.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 46.1
  • LogP ≤ 5 0.26
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 9.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC
InChI 
InChI=1S/C2H6O/c1-3-2/h1-2H3
InChIKey 
LCGLNKUTAGEVQW-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
PF00478

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_2464.

PDB 12

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

Ligand PDB entry

ChEMBL 16

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)