Ligand profile

ZINC2297578208

Virtual-screening candidate from ZINC.

Bound to: VK055_5063 — H+ symporter family protein

Via homolog UniProt O15245 Formula C₁₉H₂₀O₆
Tanimoto 0.67
Mol. weight 344.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2297578208
UniProt (similar protein)
O15245
Tanimoto
0.667
Target protein
VK055_5063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.36 Da
LogP (Crippen) 3.32
H-bond donors 1
H-bond acceptors 6
TPSA 74.22 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.21
Formula C₁₉H₂₀O₆

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 74.2
  • −1 ≤ LogP ≤ 5 3.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 344.4
  • LogP ≤ 5 3.32
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 74.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1O
InChI 
InChI=1S/C19H20O6/c1-22-16-8-6-12(9-15(16)21)5-7-14(20)13-10-17(23-2)19(25-4)18(11-13)24-3/h5-11,21H,1-4H3
InChIKey 
IKMOZUDCUBMIRL-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
7BA
Homolog
O15245

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_5063.

ChEMBL 11

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)