Ligand profile

ZINC605699346

Virtual-screening candidate from ZINC.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt Q923I7 Formula C₂₁H₂₆O₆
Tanimoto 0.73
Mol. weight 374.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC605699346
UniProt (similar protein)
Q923I7
Tanimoto
0.725
Target protein
VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.43 Da
LogP (Crippen) 1.19
H-bond donors 4
H-bond acceptors 6
TPSA 99.38 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 27
Fraction sp³ C 0.43
Formula C₂₁H₂₆O₆

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 99.4
  • −1 ≤ LogP ≤ 5 1.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 374.4
  • LogP ≤ 5 1.19
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 99.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChI 
InChI=1S/C21H26O6/c1-2-26-16-8-6-13(7-9-16)10-14-4-3-5-15(11-14)21-20(25)19(24)18(23)17(12-22)27-21/h3-9,11,17-25H,2,10,12H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKey 
HHFUVJANCPRMHI-ADAARDCZSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL568398
Homolog
Q923I7

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_3809.

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)