Ligand profile

ZINC26544523

Virtual-screening candidate from ZINC.

Bound to: VK055_3836 — na+ symporter family protein

Via homolog UniProt Q86YT5 Formula C₁₆H₁₆O₃
Tanimoto 0.69
Mol. weight 256.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC26544523
UniProt (similar protein)
Q86YT5
Tanimoto
0.689
Target protein
VK055_3836

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.30 Da
LogP (Crippen) 3.38
H-bond donors 1
H-bond acceptors 2
TPSA 46.53 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.19
Formula C₁₆H₁₆O₃

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 46.5
  • −1 ≤ LogP ≤ 5 3.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.3
  • LogP ≤ 5 3.38
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cccc(-c2ccc(CCC(=O)O)cc2)c1
InChI 
InChI=1S/C16H16O3/c1-19-15-4-2-3-14(11-15)13-8-5-12(6-9-13)7-10-16(17)18/h2-6,8-9,11H,7,10H2,1H3,(H,17,18)
InChIKey 
ONIIWWRIHYKASX-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
CHEMBL5569072
Homolog
Q86YT5

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_3836.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 27

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)