Ligand name: 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
PDB ligand accession: 1YN
DrugBank: n/a
PubChem: 14179008
ChEMBL: CHEMBL1835951
InChI Key: VHVPQPYKVGDNFY-DFMJLFEVSA-N
SMILES: CCC(C)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OCC5COC(O5)(Cn6cncn6)c7ccc(cc7Cl)Cl
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Diazinanes
      • Subclass: Piperazines

List of PDB structures and/or AlphaFold models with target protein A6ZSR0

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
5ESH	Download	Experimental	e5eshA1	Cytochrome P450	LigPlot
5ESK	Download	Experimental	e5eskA1	Cytochrome P450	LigPlot
7RYA	Download	Experimental	e7ryaA1	Cytochrome P450	LigPlot
4ZE2	Download	Experimental	e4ze2A1	Cytochrome P450	LigPlot
5ESG	Download	Experimental	e5esgA1	Cytochrome P450	LigPlot
5ESL	Download	Experimental	e5eslA1	Cytochrome P450	LigPlot
4ZDY	Download	Experimental	e4zdyA1	Cytochrome P450	LigPlot