Reaction Details | |||
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Target | Bile salt export pump | ||
Ligand | BDBM50022815 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_1481883 (CHEMBL3540574) | ||
IC50 | 600±n/a nM | ||
Citation | Dawson, S; Stahl, S; Paul, N; Barber, J; Kenna, JG In vitro inhibition of the bile salt export pump correlates with risk of cholestatic drug-induced liver injury in humans. Drug Metab Dispos40:130-8 (2011) [PubMed] Article | ||
More Info.: | Get all data from this article, Assay Method | ||
Bile salt export pump | |||
Name: | Bile salt export pump | ||
Synonyms: | ABCBB_RAT | ATP-binding cassette sub-family B member 11 | Abcb11 | Bile Salt Export Pump, BSEP | Bile salt export pump | Bsep | Sister of P-glycoprotein | Spgp | ||
Type: | PROTEIN | ||
Mol. Mass.: | 146267.86 | ||
Organism: | Rattus norvegicus | ||
Description: | ChEMBL_1481883 | ||
Residue: | 1321 | ||
Sequence: |
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BDBM50022815 | |||
n/a | |||
Name | BDBM50022815 | ||
Synonyms: | (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone | 30-Ethyl-33-((E)-1-hydroxy-2-methyl-hex-4-enyl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,28-octamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone | 30-Ethyl-33-(1-hydroxy-2-methyl-hex-4-enyl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone | CYCLOSPORINE | Cyclosporin A | Cyclosporine A | Cyclosproine A | US10077289, Compound Cyclosporin A | US9138393, Cyclosporin A | ||
Type | Small organic molecule | ||
Emp. Form. | C62H111N11O12 | ||
Mol. Mass. | 1202.6112 | ||
SMILES | CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r| | ||
Structure |