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Target
Tyrosine-protein kinase BTK
Ligand
BDBM50233394
Substrate
n/a
Meas. Tech.
ChEMBL_1650766 (CHEMBL3999900)
IC50
1.000000±n/a nM
Citation
 Gao, X; Wang, J; Liu, J; Guiadeen, D; Krikorian, A; Boga, SB; Alhassan, AB; Selyutin, O; Yu, W; Yu, Y; Anand, R; Liu, S; Yang, C; Wu, H; Cai, J; Cooper, A; Zhu, H; Maloney, K; Gao, YD; Fischmann, TO; Presland, J; Mansueto, M; Xu, Z; Leccese, E; Zhang-Hoover, J; Knemeyer, I; Garlisi, CG; Bays, N; Stivers, P; Brandish, PE; Hicks, A; Kim, R; Kozlowski, JA Discovery of novel BTK inhibitors with carboxylic acids. Bioorg Med Chem Lett 27:1471-1477 (2017) [PubMed]  Article 
Target
Name:
Tyrosine-protein kinase BTK
Synonyms:
AGMX1 | ATK | Agammaglobulinaemia tyrosine kinase | Agammaglobulinemia tyrosine kinase | B cell progenitor kinase | B-cell progenitor kinase | BPK | BTK | BTK_HUMAN | Bruton tyrosine kinase | Tyrosine Kinase BTK | Tyrosine-protein kinase (BTK) | Tyrosine-protein kinase BTK (BTK)
Type:
Enzyme
Mol. Mass.:
76289.95
Organism:
Homo sapiens (Human)
Description:
Q06187
Residue:
659
Sequence:
MAAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTAKNAMGCQILENRNGSLKPGSSHRKTKKPLPPTPEEDQILKKPLPPEPAAAPVSTSELKKVVALYDYMPMNANDLQLRKGDEYFILEESNLPWWRARDKNGQEGYIPSNYVTEAEDSIEMYEWYSKHMTRSQAEQLLKQEGKEGGFIVRDSSKAGKYTVSVFAKSTGDPQGVIRHYVVCSTPQSQYYLAEKHLFSTIPELINYHQHNSAGLISRLKYPVSQQNKNAPSTAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
  
Inhibitor
Name:
BDBM50233394
Synonyms:
CHEMBL4079697
Type:
Small organic molecule
Emp. Form.:
C28H27F3N6O3
Mol. Mass.:
552.5476
SMILES:
C[C@]1(CC[C@@](C)(CC1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r,wU:4.8,1.41,(41.47,-42.39,;39.94,-42.39,;40.76,-41.1,;40.05,-39.72,;38.52,-39.67,;39.27,-38.33,;37.69,-40.97,;38.4,-42.32,;37.78,-38.31,;38.7,-37.05,;37.78,-35.8,;38.26,-34.34,;39.78,-34.03,;40.25,-32.56,;39.21,-31.41,;37.7,-31.74,;37.23,-33.2,;39.69,-29.95,;38.66,-28.81,;41.2,-29.62,;41.68,-28.16,;40.64,-27.02,;41.11,-25.56,;42.62,-25.23,;43.65,-26.38,;43.18,-27.85,;40.08,-24.42,;39.13,-23.38,;40.31,-22.83,;38.47,-24.51,;36.32,-36.28,;34.99,-35.5,;34.99,-33.96,;33.66,-36.28,;33.66,-37.82,;34.99,-38.59,;36.32,-37.82,;40.65,-43.76,;39.83,-45.05,;42.19,-43.82,)|
Structure:
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