Ligand profile

ZINC71618894

Virtual-screening candidate from ZINC.

Bound to: VK055_5063 — H+ symporter family protein

Via homolog UniProt O15245 Formula C₂₀H₂₄O₆
Tanimoto 0.66
Mol. weight 360.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71618894
UniProt (similar protein)
O15245
Tanimoto
0.655
Target protein
VK055_5063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.41 Da
LogP (Crippen) 3.91
H-bond donors 0
H-bond acceptors 6
TPSA 55.38 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.30
Formula C₂₀H₂₄O₆

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 55.4
  • −1 ≤ LogP ≤ 5 3.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 360.4
  • LogP ≤ 5 3.91
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 55.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChI 
InChI=1S/C20H24O6/c1-21-15-9-13(10-16(22-2)19(15)25-5)7-8-14-11-17(23-3)20(26-6)18(12-14)24-4/h7-12H,1-6H3/b8-7-
InChIKey 
DUESHOUIPOUGCU-FPLPWBNLSA-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)