Ligand profile

W2X

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

Bound to: VK055_4546 — 2OG-Fe(II) oxygenase superfamily protein

Via homolog PDB 2ve1 UniProt P05326 Formula C₁₅H₂₄N₂O₈S
Mol. weight 392.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
W2X
PDB
2ve1
UniProt (similar protein)
P05326
Target protein
VK055_4546

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 392.43 Da
LogP (Crippen) -0.88
H-bond donors 6
H-bond acceptors 8
TPSA 176.25 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 0.60
Formula C₁₅H₂₄N₂O₈S

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 176.2
  • −1 ≤ LogP ≤ 5 -0.88
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 392.4
  • LogP ≤ 5 -0.88
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 176.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](CO)[C@H](C(=O)O)OC(=O)[C@H](C(=C)S)NC(=O)CCC[C@@H](C(=O)O)N
InChI 
InChI=1S/C15H24N2O8S/c1-7(6-18)12(14(22)23)25-15(24)11(8(2)26)17-10(19)5-3-4-9(16)13(20)21/h7,9,11-12,18,26H,2-6,16H2,1H3,(H,17,19)(H,20,21)(H,22,23)/t7-,9+,11+,12-/m1/s1
InChIKey 
FZALWIBTYQBPKC-NYBSVBNRSA-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
PF03171' 'PF14226

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_4546.

PDB 31

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)