Ligand profile

ZINC4097487

Virtual-screening candidate from ZINC.

Bound to: VK055_0051 — periplasmic binding and sugar binding domain of LacI family protein

Via homolog UniProt P02924 Formula C₁₂H₂₂O₁₀
Tanimoto 0.50
Mol. weight 326.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4097487
UniProt (similar protein)
P02924
Tanimoto
0.500
Target protein
VK055_0051

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.30 Da
LogP (Crippen) -4.37
H-bond donors 7
H-bond acceptors 10
TPSA 169.30 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 22
Fraction sp³ C 1.00
Formula C₁₂H₂₂O₁₀

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 169.3
  • −1 ≤ LogP ≤ 5 -4.37
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 326.3
  • LogP ≤ 5 -4.37
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 169.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1
InChIKey 
OVVGHDNPYGTYIT-BNXXONSGSA-N

Provenance

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

Method
LigQ sequence
Query
FCA
Homolog
P02924

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_0051.

PDB 2

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

Ligand PDB entry