Ligand profile

EG6

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

Bound to: VK055_1426 — DSBA-like thioredoxin domain protein

Via homolog PDB 4wey UniProt A0A0H2UL03 Formula C₁₅H₁₃F₃N₂O₄S
Mol. weight 374.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
EG6
PDB
4wey
UniProt (similar protein)
A0A0H2UL03
Target protein
VK055_1426

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.34 Da
LogP (Crippen) 2.31
H-bond donors 3
H-bond acceptors 5
TPSA 99.52 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.27
Formula C₁₅H₁₃F₃N₂O₄S

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 2.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 374.3
  • LogP ≤ 5 2.31
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • 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)NC(CO)C(=O)O
InChI 
InChI=1S/C15H13F3N2O4S/c1-7-11(12(22)20-10(6-21)14(23)24)25-13(19-7)8-2-4-9(5-3-8)15(16,17)18/h2-5,10,21H,6H2,1H3,(H,20,22)(H,23,24)
InChIKey 
YJGBVICLINVYSP-UHFFFAOYSA-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)