Ligand profile

ZINC6569136

Virtual-screening candidate from ZINC.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P53790 Formula C₂₁H₂₄O₉
Tanimoto 0.79
Mol. weight 420.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6569136
UniProt (similar protein)
P53790
Tanimoto
0.792
Target protein
VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 420.41 Da
LogP (Crippen) 0.09
H-bond donors 6
H-bond acceptors 9
TPSA 156.91 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 30
Fraction sp³ C 0.38
Formula C₂₁H₂₄O₉

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 156.9
  • −1 ≤ LogP ≤ 5 0.09
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 420.4
  • LogP ≤ 5 0.09
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 156.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-15-3-1-2-13(24)17(15)14(25)9-6-11-4-7-12(23)8-5-11/h1-5,7-8,16,18-24,26-28H,6,9-10H2/t16-,18-,19+,20-,21-/m1/s1
InChIKey 
KOTXSQPZNZHNFC-QNDFHXLGSA-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)