Ligand profile

ZINC1258536

Virtual-screening candidate from ZINC.

Bound to: VK055_3836 — na+ symporter family protein

Via homolog UniProt Q86YT5 Formula C₁₆H₁₃F₃O₂
Tanimoto 0.70
Mol. weight 294.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1258536
UniProt (similar protein)
Q86YT5
Tanimoto
0.705
Target protein
VK055_3836

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 294.27 Da
LogP (Crippen) 4.39
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.19
Formula C₁₆H₁₃F₃O₂

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 37.3
  • −1 ≤ LogP ≤ 5 4.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 294.3
  • LogP ≤ 5 4.39
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCc1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChI 
InChI=1S/C16H13F3O2/c17-16(18,19)14-3-1-2-13(10-14)12-7-4-11(5-8-12)6-9-15(20)21/h1-5,7-8,10H,6,9H2,(H,20,21)
InChIKey 
PSVIYEQPEMPPLN-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
CHEMBL5563872
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)