Citation | Zhao, Y; Bai, L; Liu, L; McEachern, D; Stuckey, JA; Meagher, JL; Yang, CY; Ran, X; Zhou, B; Hu, Y; Li, X; Wen, B; Zhao, T; Li, S; Sun, D; Wang, S Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor. J Med Chem60:3887-3901 (2017) [PubMed] Article |
---|
SMILES | COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4ccc(F)cc34)c21 |(9.93,-36.85,;8.59,-36.08,;7.25,-36.86,;7.25,-38.39,;5.93,-39.16,;4.6,-38.4,;4.59,-36.86,;5.91,-36.09,;5.91,-34.54,;4.65,-33.64,;3.19,-34.12,;5.12,-32.17,;6.67,-32.16,;7.15,-33.63,;8.62,-34.1,;3.46,-39.42,;4.09,-40.82,;3.47,-42.21,;4.36,-43.45,;5.89,-43.28,;6.5,-41.89,;8.04,-41.72,;8.81,-40.39,;10.32,-40.7,;10.48,-42.24,;11.72,-43.13,;11.57,-44.66,;10.16,-45.3,;10,-46.83,;8.92,-44.39,;9.07,-42.86,;5.61,-40.66,)| |