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Target
Bile salt export pump
Ligand
BDBM50600733
Substrate
n/a
Meas. Tech.
ChEMBL_2234747 (CHEMBL5148519)
IC50
1400±n/a nM
Citation
 Nara, SJ; Jogi, S; Cheruku, S; Kandhasamy, S; Jaipuri, F; Kathi, PK; Reddy, S; Sarodaya, S; Cook, EM; Wang, T; Sitkoff, D; Rossi, KA; Ruzanov, M; Kiefer, SE; Khan, JA; Gao, M; Reddy, S; Sivaprasad Lvj, S; Sane, R; Mosure, K; Zhuo, X; Cao, GG; Ziegler, M; Azzara, A; Krupinski, J; Soars, MG; Ellsworth, BA; Wacker, DA Discovery of BMS-986339, a Pharmacologically Differentiated Farnesoid X Receptor Agonist for the Treatment of Nonalcoholic Steatohepatitis. J Med Chem 65:8948-8960 (2022) [PubMed] 
Target
Name:
Bile salt export pump
Synonyms:
ABCB11 | ABCBB_HUMAN | ATP-binding cassette sub-family B member 11 | BSEP | Bile Salt Export Pump, BSEP | Bile salt export pump | Bile salt export pump (BSEP)
Type:
Protein
Mol. Mass.:
146405.49
Organism:
Homo sapiens (Human)
Description:
O95342
Residue:
1321
Sequence:
MSDSVILRSIKKFGEENDGFESDKSYNNDKKSRLQDEKKGDGVRVGFFQLFRFSSSTDIWLMFVGSLCAFLHGIAQPGVLLIFGTMTDVFIDYDVELQELQIPGKACVNNTIVWTNSSLNQNMTNGTRCGLLNIESEMIKFASYYAGIAVAVLITGYIQICFWVIAAARQIQKMRKFYFRRIMRMEIGWFDCNSVGELNTRFSDDINKINDAIADQMALFIQRMTSTICGFLLGFFRGWKLTLVIISVSPLIGIGAATIGLSVSKFTDYELKAYAKAGVVADEVISSMRTVAAFGGEKREVERYEKNLVFAQRWGIRKGIVMGFFTGFVWCLIFLCYALAFWYGSTLVLDEGEYTPGTLVQIFLSVIVGALNLGNASPCLEAFATGRAAATSIFETIDRKPIIDCMSEDGYKLDRIKGEIEFHNVTFHYPSRPEVKILNDLNMVIKPGEMTALVGPSGAGKSTALQLIQRFYDPCEGMVTVDGHDIRSLNIQWLRDQIGIVEQEPVLFSTTIAENIRYGREDATMEDIVQAAKEANAYNFIMDLPQQFDTLVGEGGGQMSGGQKQRVAIARALIRNPKILLLDMATSALDNESEAMVQEVLSKIQHGHTIISVAHRLSTVRAADTIIGFEHGTAVERGTHEELLERKGVYFTLVTLQSQGNQALNEEDIKDATEDDMLARTFSRGSYQDSLRASIRQRSKSQLSYLVHEPPLAVVDHKSTYEEDRKDKDIPVQEEVEPAPVRRILKFSAPEWPYMLVGSVGAAVNGTVTPLYAFLFSQILGTFSIPDKEEQRSQINGVCLLFVAMGCVSLFTQFLQGYAFAKSGELLTKRLRKFGFRAMLGQDIAWFDDLRNSPGALTTRLATDASQVQGAAGSQIGMIVNSFTNVTVAMIIAFSFSWKLSLVILCFFPFLALSGATQTRMLTGFASRDKQALEMVGQITNEALSNIRTVAGIGKERRFIEALETELEKPFKTAIQKANIYGFCFAFAQCIMFIANSASYRYGGYLISNEGLHFSYVFRVISAVVLSATALGRAFSYTPSYAKAKISAARFFQLLDRQPPISVYNTAGEKWDNFQGKIDFVDCKFTYPSRPDSQVLNGLSVSISPGQTLAFVGSSGCGKSTSIQLLERFYDPDQGKVMIDGHDSKKVNVQFLRSNIGIVSQEPVLFACSIMDNIKYGDNTKEIPMERVIAAAKQAQLHDFVMSLPEKYETNVGSQGSQLSRGEKQRIAIARAIVRDPKILLLDEATSALDTESEKTVQVALDKAREGRTCIVIAHRLSTIQNADIIAVMAQGVVIEKGTHEELMAQKGAYYKLVTTGSPIS
  
Inhibitor
Name:
BDBM50600733
Synonyms:
CHEMBL5182534
Type:
Small organic molecule
Emp. Form.:
C35H41F4N3O4
Mol. Mass.:
643.7114
SMILES:
CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)|
Structure:
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