Ligand profile

ZINC110839

Virtual-screening candidate from ZINC.

Bound to: VK055_0956 — ygjE tartrate/succinate DASS transporter TtdT tartrate/succinate DASS transporter

Via homolog UniProt Q8WWT9 Formula C₁₁H₉F₆NO₂
Tanimoto 0.57
Mol. weight 301.19 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC110839
UniProt (similar protein)
Q8WWT9
Tanimoto
0.571
Target protein
VK055_0956

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.19 Da
LogP (Crippen) 4.29
H-bond donors 1
H-bond acceptors 2
TPSA 38.33 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 20
Fraction sp³ C 0.36
Formula C₁₁H₉F₆NO₂

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 38.3
  • −1 ≤ LogP ≤ 5 4.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 301.2
  • LogP ≤ 5 4.29
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 38.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI 
InChI=1S/C11H9F6NO2/c1-2-20-9(19)18-8-4-6(10(12,13)14)3-7(5-8)11(15,16)17/h3-5H,2H2,1H3,(H,18,19)
InChIKey 
YKCQHKCQSDPUOL-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
CHEMBL5405434
Homolog
Q8WWT9

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_0956.

PDB 3

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

Ligand PDB entry

ChEMBL 1

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)