Ligand profile

ZINC22050618

Virtual-screening candidate from ZINC.

Bound to: VK055_0887 — beta-galactosidase

Via homolog UniProt Q8VNN2 Formula C₂₇H₃₀O₆
Tanimoto 0.53
Mol. weight 450.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22050618
UniProt (similar protein)
Q8VNN2
Tanimoto
0.528
Target protein
VK055_0887

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 450.53 Da
LogP (Crippen) 3.45
H-bond donors 2
H-bond acceptors 6
TPSA 77.38 Ų
Rotatable bonds 10
Aromatic rings 3 / 4
Heavy atoms 33
Fraction sp³ C 0.33
Formula C₂₇H₃₀O₆

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 77.4
  • −1 ≤ LogP ≤ 5 3.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 450.5
  • LogP ≤ 5 3.45
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 77.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChI 
InChI=1S/C27H30O6/c28-16-23-24(29)25(30-17-20-10-4-1-5-11-20)26(31-18-21-12-6-2-7-13-21)27(33-23)32-19-22-14-8-3-9-15-22/h1-15,23-29H,16-19H2/t23-,24+,25-,26+,27-/m1/s1
InChIKey 
LSHLWIIYISYWAF-JGWHWLOXSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL593646
Homolog
Q8VNN2

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_0887.

PDB 11

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

Ligand PDB entry

ChEMBL 6

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)