Reaction Details | |||
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Target | Transcriptional regulator ERG | ||
Ligand | BDBM50003573 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_1335569 (CHEMBL3239424) | ||
IC50 | >30000±n/a nM | ||
Citation | Phillips, DP; Gao, W; Yang, Y; Zhang, G; Lerario, IK; Lau, TL; Jiang, J; Wang, X; Nguyen, DG; Bhat, BG; Trotter, C; Sullivan, H; Welzel, G; Landry, J; Chen, Y; Joseph, SB; Li, C; Gordon, WP; Richmond, W; Johnson, K; Bretz, A; Bursulaya, B; Pan, S; McNamara, P; Seidel, HM Discovery of trifluoromethyl(pyrimidin-2-yl)azetidine-2-carboxamides as potent, orally bioavailable TGR5 (GPBAR1) agonists: structure-activity relationships, lead optimization, and chronic in vivo efficacy. J Med Chem57:3263-82 (2014) [PubMed] Article | ||
More Info.: | Get all data from this article, Assay Method | ||
Transcriptional regulator ERG | |||
Name: | Transcriptional regulator ERG | ||
Synonyms: | ERG | ERG_HUMAN | Transforming protein ERG | ||
Type: | PROTEIN | ||
Mol. Mass.: | 54615.84 | ||
Organism: | Homo sapiens (Human) | ||
Description: | ChEMBL_1335569 | ||
Residue: | 486 | ||
Sequence: |
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BDBM50003573 | |||
n/a | |||
Name | BDBM50003573 | ||
Synonyms: | CHEMBL3234871 | ||
Type | Small organic molecule | ||
Emp. Form. | C31H30F3N5O3 | ||
Mol. Mass. | 577.5968 | ||
SMILES | OC(=O)[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r,wU:6.9,28.32,wD:3.2,(43.64,-56.93,;44.97,-56.16,;46.31,-56.93,;44.97,-54.62,;46.31,-53.85,;46.3,-52.3,;44.97,-51.54,;43.65,-52.32,;43.64,-53.85,;44.96,-50,;43.62,-49.23,;43.62,-47.69,;44.96,-46.92,;46.29,-47.69,;46.29,-49.23,;44.96,-45.38,;46.29,-44.61,;46.29,-43.07,;44.96,-42.3,;43.63,-43.07,;43.62,-44.61,;42.29,-42.3,;40.95,-43.07,;42.29,-40.76,;40.95,-41.53,;47.63,-42.3,;48.02,-40.81,;49.51,-41.22,;49.11,-42.7,;49.87,-44.04,;49.1,-45.37,;51.41,-44.04,;52.19,-42.71,;53.73,-42.72,;54.5,-41.38,;56.04,-41.4,;56.81,-40.07,;56.04,-38.73,;54.49,-38.73,;53.73,-40.06,;56.81,-37.4,;57.58,-36.07,)| | ||
Structure |