Ligand profile

ZINC121884

Virtual-screening candidate from ZINC.

Bound to: VK055_1426 — DSBA-like thioredoxin domain protein

Via homolog UniProt A0A0H2UL03 Formula C₁₂H₈F₃NO₂S
Tanimoto 1.00
Mol. weight 287.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC121884
UniProt (similar protein)
A0A0H2UL03
Tanimoto
1.000
Target protein
VK055_1426

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 287.26 Da
LogP (Crippen) 3.84
H-bond donors 1
H-bond acceptors 3
TPSA 50.19 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.17
Formula C₁₂H₈F₃NO₂S

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 50.2
  • −1 ≤ LogP ≤ 5 3.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 287.3
  • LogP ≤ 5 3.84
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 50.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O
InChI 
InChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)
InChIKey 
DRFFZMPSUPHSJN-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
WF4
Homolog
A0A0H2UL03

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_1426.

PDB 26

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

Ligand PDB entry

ChEMBL 11

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)