Ligand name: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PDB ligand accession: 4AI
DrugBank: n/a
PubChem: 12000484
ChEMBL: n/a
InChI Key: KEDBAZLDJVHMAV-NSOVKSMOSA-N
SMILES: c1ccc(cc1)C(=O)CCC(=O)N2Cc3ccccc3CC2C(=O)NC(CCCNC(=N)N)C(=O)NCC4CCCCC4

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organic acids and derivatives
    • Class: Carboxylic acids and derivatives
      • Subclass: Amino acids, peptides, and analogues

List of proteins that are targets for 4AI

#	DrugDomain Data	UniProt Accession	Protein name	Drug Action	Affinity data
1	P0ABE7_4AI	P0ABE7	Soluble cytochrome b562	n/a