Ligand profile

ZINC1083807936

Virtual-screening candidate from ZINC.

Bound to: VK055_3232 — cadmium-induced cadmium binding protein

Via homolog UniProt A0A315GY36 Formula C₇H₁₃F₃O₃
Tanimoto 0.61
Mol. weight 202.17 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1083807936
UniProt (similar protein)
A0A315GY36
Tanimoto
0.611
Target protein
VK055_3232

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.17 Da
LogP (Crippen) 1.23
H-bond donors 0
H-bond acceptors 3
TPSA 27.69 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 1.00
Formula C₇H₁₃F₃O₃

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 27.7
  • −1 ≤ LogP ≤ 5 1.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 202.2
  • LogP ≤ 5 1.23
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 27.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCC(F)(F)F
InChI 
InChI=1S/C7H13F3O3/c1-11-2-3-12-4-5-13-6-7(8,9)10/h2-6H2,1H3
InChIKey 
FHCDUTCBRIXHPA-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
PG6
Homolog
A0A315GY36

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_3232.

PDB 1

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)