Ligand profile

ZINC2069590151

Virtual-screening candidate from ZINC.

Bound to: VK055_1764 — galactose-1-phosphate uridylyltransferase

Via homolog UniProt P07902-2 Formula C₁₀H₁₆N₂O₆
Tanimoto 0.71
Mol. weight 260.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2069590151
UniProt (similar protein)
P07902-2
Tanimoto
0.711
Target protein
VK055_1764

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 260.25 Da
LogP (Crippen) -1.98
H-bond donors 3
H-bond acceptors 6
TPSA 108.33 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 18
Fraction sp³ C 0.80
Formula C₁₀H₁₆N₂O₆

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 108.3
  • −1 ≤ LogP ≤ 5 -1.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 260.2
  • LogP ≤ 5 -1.98
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 108.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC[C@@H]1O[C@H](N2CCC(=O)NC2=O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C10H16N2O6/c1-17-4-5-7(14)8(15)9(18-5)12-3-2-6(13)11-10(12)16/h5,7-9,14-15H,2-4H2,1H3,(H,11,13,16)/t5-,7-,8-,9-/m0/s1
InChIKey 
HENIRZGCVXKJIP-ZITKLIBNSA-N

Provenance

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

Method
LigQ nearest_k
Query
H2U
Homolog
P07902-2

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_1764.

PDB 4

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)