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Target
Bile salt export pump
Ligand
BDBM50031720
Substrate
n/a
Meas. Tech.
ChEMBL_1667662 (CHEMBL4017550)
IC50
708400±n/a nM
Citation
 Warner, DJ; Chen, H; Cantin, LD; Kenna, JG; Stahl, S; Walker, CL; Noeske, T Mitigating the inhibition of human bile salt export pump by drugs: opportunities provided by physicochemical property modulation, in silico modeling, and structural modification. Drug Metab Dispos 40:2332-41 (2012) [PubMed]  Article 
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:
BDBM50031720
Synonyms:
(Dofetilide) N-[4-(2-{[2-(4-Methanesulfonylamino-phenyl)-ethyl]-methylamino}-ethoxy)-phenyl]-methanesulfonamide | CHEMBL473 | DOFETILIDE | N-[4-(2-{[2-(4-METHANESULFONYLAMINO-PHENYL)-ETHYL]-METHYL-AMINO}-ETHOXY)-PHENYL]-METHANESULFONAMIDE DOFETILIDE | N-[4-(2-{[2-(4-Methanesulfonylamino-phenyl)-ethyl]-methyl-amino}-ethoxy)-phenyl]-methanesulfonamide (UK-68798) | N-[4-(2-{[2-(4-Methanesulfonylamino-phenyl)-ethyl]-methyl-amino}-ethoxy)-phenyl]-methanesulfonamide (dofetilide) | N-[4-(2-{[2-(4-methanesulfonylamino-phenoxy)-ethyl]-methyl-amino}-ethyl)-phenyl]-methanesulfonamide | TIKOSYN | UK-68,798 | US10167299, Dofetilide
Type:
Small organic molecule
Emp. Form.:
C19H27N3O5S2
Mol. Mass.:
441.565
SMILES:
CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
Structure:
Search PDB for entries with ligand similarity: