Reaction Details Report a problem with these data
Target
Sodium/bile acid cotransporter
Ligand
BDBM50576162
Substrate
n/a
Meas. Tech.
ChEMBL_2126560 (CHEMBL4835905)
IC50
36±n/a nM
Citation
 Liu, Y; Zhang, L; Yan, H; Wang, Z; Sun, G; Song, X; Zhou, Z; Peng, B; Yan, L; Wu, Q; Li, W; Qi, X Design of Dimeric Bile Acid Derivatives as Potent and Selective Human NTCP Inhibitors. J Med Chem 64:5973-6007 (2021) [PubMed]  Article 
Target
Name:
Sodium/bile acid cotransporter
Synonyms:
Bile acid transporter | NTCP | NTCP_HUMAN | SLC10A1
Type:
PROTEIN
Mol. Mass.:
38131.81
Organism:
Homo sapiens (Human)
Description:
ChEMBL_838517
Residue:
349
Sequence:
MEAHNASAPFNFTLPPNFGKRPTDLALSVILVFMLFFIMLSLGCTMEFSKIKAHLWKPKGLAIALVAQYGIMPLTAFVLGKVFRLKNIEALAILVCGCSPGGNLSNVFSLAMKGDMNLSIVMTTCSTFCALGMMPLLLYIYSRGIYDGDLKDKVPYKGIVISLVLVLIPCTIGIVLKSKRPQYMRYVIKGGMIIILLCSVAVTVLSAINVGKSIMFAMTPLLIATSSLMPFIGFLLGYVLSALFCLNGRCRRTVSMETGCQNVQLCSTILNVAFPPEVIGPLFFFPLLYMIFQLGEGLLLIAIFWCYEKFKTPKDKTKMIYTAATTEETIPGALGNGTYKGEDCSPCTA
  
Inhibitor
Name:
BDBM50576162
Synonyms:
CHEMBL4849233
Type:
Small organic molecule
Emp. Form.:
C50H83NO9S
Mol. Mass.:
874.26
SMILES:
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O |r|
Structure:
Search PDB for entries with ligand similarity: