Ligand name: (1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30S,34aS)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
PDB ligand accession: A4I
DrugBank: DB06287
PubChem: 6918289
ChEMBL: CHEMBL1201182
InChI Key: CBPNZQVSJQDFBE-FUXHJELOSA-N
SMILES: CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Phenylpropanoids and polyketides
    • Class: Macrolide lactams
      • Subclass: None

List of proteins that are targets for A4I

#	DrugDomain Data	UniProt Accession	Drug Action	Affinity data
1	Q99J21_A4I	Q99J21	n/a
2	P42345_A4I	P42345	inhibitor	IC50(nM) = 1760.0