Ligand name: 5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
PDB ligand accession: JEH
DrugBank: n/a
PubChem: 139030500
ChEMBL: CHEMBL4567409
InChI Key: ZLJXHHAUABPXJM-UHFFFAOYSA-N
SMILES: CC(C)N1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Indoles and derivatives
      • Subclass: N-alkylindoles

List of PDB structures and/or AlphaFold models with target protein B1MDI3

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
6QRD	Download	Experimental	e6qrdA1 e6qrdB1	alpha/beta knot alpha/beta knot	LigPlot