Ligand profile

ZINC43465395

Virtual-screening candidate from ZINC.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P53790 Formula C₂₁H₂₄O₁₀
Tanimoto 1.00
Mol. weight 436.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC43465395
UniProt (similar protein)
P53790
Tanimoto
1.000
Target protein
VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 436.41 Da
LogP (Crippen) -0.20
H-bond donors 7
H-bond acceptors 10
TPSA 177.14 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 31
Fraction sp³ C 0.38
Formula C₂₁H₂₄O₁₀

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 177.1
  • −1 ≤ LogP ≤ 5 -0.20
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 436.4
  • LogP ≤ 5 -0.20
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 177.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18+,19-,20+,21+/m1/s1
InChIKey 
IOUVKUPGCMBWBT-VLQCVTHLSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL245067
Homolog
P53790

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_2642.

ChEMBL 100

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)