Ligand profile

WEF

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_1426 — DSBA-like thioredoxin domain protein

Via homolog PDB 4wet UniProt A0A0H2UL03 Formula C₂₁H₁₇F₃N₂O₄S
Mol. weight 450.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
WEF
PDB
4wet
UniProt (similar protein)
A0A0H2UL03
Target protein
VK055_1426

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 450.44 Da
LogP (Crippen) 4.27
H-bond donors 3
H-bond acceptors 5
TPSA 99.52 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 31
Fraction sp³ C 0.19
Formula C₂₁H₁₇F₃N₂O₄S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 99.5
  • −1 ≤ LogP ≤ 5 4.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 450.4
  • LogP ≤ 5 4.27
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 99.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)O
InChI 
InChI=1S/C21H17F3N2O4S/c1-11-17(31-19(25-11)13-4-6-14(7-5-13)21(22,23)24)18(28)26-16(20(29)30)10-12-2-8-15(27)9-3-12/h2-9,16,27H,10H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1
InChIKey 
VRYKCDADDIVMLC-INIZCTEOSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01323

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 25

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 50

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

Compound Similarity (Tanimoto)