Ligand profile

51F

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

Bound to: VK055_4975 — hydroxyethylthiazole kinase

Via homolog PDB 5cge UniProt Q6GEY3 Formula C₆H₁₀N₂O
Mol. weight 126.16 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
51F
PDB
5cge
UniProt (similar protein)
Q6GEY3
Target protein
VK055_4975

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 126.16 Da
LogP (Crippen) 0.18
H-bond donors 1
H-bond acceptors 3
TPSA 38.05 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 9
Fraction sp³ C 0.50
Formula C₆H₁₀N₂O

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 38.0
  • −1 ≤ LogP ≤ 5 0.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 126.2
  • LogP ≤ 5 0.18
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 38.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nccn1CCO
InChI 
InChI=1S/C6H10N2O/c1-6-7-2-3-8(6)4-5-9/h2-3,9H,4-5H2,1H3
InChIKey 
JJWKKSUCSNDHNJ-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
PF02110

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_4975.

PDB 9

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)