Ligand profile

ZINC535386643

Virtual-screening candidate from ZINC.

Bound to: VK055_0887 — beta-galactosidase

Via homolog UniProt Q8VNN2 Formula C₁₈H₂₆O₁₀
Tanimoto 0.58
Mol. weight 402.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC535386643
UniProt (similar protein)
Q8VNN2
Tanimoto
0.579
Target protein
VK055_0887

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.40 Da
LogP (Crippen) -2.53
H-bond donors 6
H-bond acceptors 10
TPSA 158.30 Ų
Rotatable bonds 6
Aromatic rings 1 / 3
Heavy atoms 28
Fraction sp³ C 0.67
Formula C₁₈H₂₆O₁₀

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 158.3
  • −1 ≤ LogP ≤ 5 -2.53
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 402.4
  • LogP ≤ 5 -2.53
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 158.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OCc3ccccc3)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C18H26O10/c19-6-10-12(20)14(22)16(24)18(27-10)28-11-8-26-17(15(23)13(11)21)25-7-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11-,12+,13+,14+,15-,16-,17-,18+/m1/s1
InChIKey 
SKUMUKAMXQEGMM-FNAHJEAMSA-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)