Reaction Details  Report a problem with these data
Target
Tyrosine-protein kinase BTK
Ligand
BDBM50194717
Substrate
n/a
Meas. Tech.
ChEMBL_1616838 (CHEMBL3858907)
IC50
240±n/a nM
Citation
 Watterson, SH; De Lucca, GV; Shi, Q; Langevine, CM; Liu, Q; Batt, DG; Beaudoin Bertrand, M; Gong, H; Dai, J; Yip, S; Li, P; Sun, D; Wu, DR; Wang, C; Zhang, Y; Traeger, SC; Pattoli, MA; Skala, S; Cheng, L; Obermeier, MT; Vickery, R; Discenza, LN; D'Arienzo, CJ; Zhang, Y; Heimrich, E; Gillooly, KM; Taylor, TL; Pulicicchio, C; McIntyre, KW; Galella, MA; Tebben, AJ; Muckelbauer, JK; Chang, C; Rampulla, R; Mathur, A; Salter-Cid, L; Barrish, JC; Carter, PH; Fura, A; Burke, JR; Tino, JA Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two Locke J Med Chem 59:9173-9200 (2016) [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:
BDBM50194717
Synonyms:
CHEMBL3931086
Type:
Small organic molecule
Emp. Form.:
C33H29FN4O4
Mol. Mass.:
564.6062
SMILES:
Cc1cc(C(O)=N)c2[nH]c3cc(ccc3c2c1-c1cccc(c1C)-n1c(=O)n(C)c2c(F)cccc2c1=O)C(C)(C)O |(-.98,-2.55,;.51,-2.18,;1.58,-3.29,;3.08,-2.91,;4.15,-4.02,;5.64,-3.65,;3.72,-5.5,;3.5,-1.43,;5.03,-1.59,;6.31,-.73,;7.58,.13,;7.47,1.67,;6.09,2.34,;4.81,1.48,;4.92,-.06,;2.43,-.33,;.93,-.7,;-.14,.41,;.29,1.89,;-.78,2.99,;-2.28,2.62,;-2.7,1.14,;-1.63,.03,;-2.05,-1.45,;-4.2,.77,;-4.62,-.71,;-3.55,-1.82,;-6.11,-1.09,;-6.54,-2.57,;-7.18,.02,;-8.68,-.35,;-9.1,-1.84,;-9.75,.75,;-9.32,2.23,;-7.83,2.61,;-6.76,1.5,;-5.27,1.87,;-4.84,3.35,;8.75,2.53,;7.89,3.81,;9.61,1.25,;10.03,3.39,)|
Structure:
Search PDB for entries with ligand similarity: