Ligand profile

ZINC3162402

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8WWT9 Formula C₉H₇ClF₃NO₂
Tanimoto 0.52
Mol. weight 253.61 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3162402
UniProt (similar protein)
Q8WWT9
Tanimoto
0.522
Target protein
VK055_0956

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 253.61 Da
LogP (Crippen) 3.45
H-bond donors 1
H-bond acceptors 2
TPSA 38.33 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.22
Formula C₉H₇ClF₃NO₂

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 3.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 253.6
  • LogP ≤ 5 3.45
  • 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 
O=C(Nc1cccc(Cl)c1)OCC(F)(F)F
InChI 
InChI=1S/C9H7ClF3NO2/c10-6-2-1-3-7(4-6)14-8(15)16-5-9(11,12)13/h1-4H,5H2,(H,14,15)
InChIKey 
TYSCZMZABCQYNK-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)