Brief Information of the Compound and Protein
Compound Name
 Compound Info 
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 4-[[4-[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenoxy]-4-oxobutyl]disulfanyl]butanoate
    Show/Hide
 PubChem ID
CID: 155568802
Canonical SMILES
Cc1c(OC(=O)CCCSSCCCC(=O)OC[C@H]2C[C@H](C=C2)n2cnc3c(NC4CC4)nc(N)nc23)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
    Show/Hide
Compound Formula C54H73N9O7S3
Compound Structure
Protein Name
 Protein Info 
ATP-dependent translocase ABCB1
Protein Classification
Transporter
>
Primary active transporter
>
ATP-binding cassette
>
ABCB subfamily
Uniprot ID
P08183
Gene Name
ABCB1
Table of Molecular Bioactivities Related to the Compound and Protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000924 12D7-MDR1
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 650 nM
   TI
   LI
   LO
   TS
2
IC50 = 770 nM
   TI
   LI
   LO
   TS
CL000598 hCMEC/D3
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 410 nM
   TI
   LI
   LO
   TS
2
IC50 = 590 nM
   TI
   LI
   LO
   TS