Reaction Details Report a problem with these data
Target
Tyrosine-protein kinase BTK
Ligand
BDBM303642
Substrate
n/a
Meas. Tech.
BTK Assay
IC50
0.600±n/a nM
Citation
 Bentzien, J; Berry, AK; Bosanac, T; Burke, MJ; Disalvo, DT; Horan, JC; Liang, S; Mao, C; Mao, W; Shen, Y; Soleymanzadeh, F; Zindell, RM Heteroaromatic compounds as BTK inhibitors US Patent  US10138229 Publication Date 11/27/2018 
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:
BDBM303642
Synonyms:
US10138229, Example 154 | US10875852, Example 154
Type:
Small organic molecule
Emp. Form.:
C22H25N5O3
Mol. Mass.:
407.4656
SMILES:
COc1ccc(cc1)-c1nn([C@H]2C[C@]3(C2)CCN(C3)C(=O)C#CC)c(N)c1C(N)=O |r,wU:11.11,13.16,wD:13.20,(.82,8.19,;-.67,7.79,;-1.07,6.31,;.02,5.22,;-.38,3.73,;-1.86,3.33,;-2.95,4.42,;-2.55,5.91,;-2.26,1.84,;-1.36,.6,;-2.26,-.65,;-1.49,-1.98,;-.01,-2.38,;-.4,-3.87,;-1.89,-3.47,;-1.31,-5.11,;-.4,-6.36,;1.06,-5.88,;1.06,-4.34,;2.39,-6.65,;2.39,-8.19,;3.73,-5.88,;5.06,-5.11,;6.4,-4.34,;-3.73,-.17,;-5.06,-.94,;-3.73,1.37,;-5.06,2.14,;-5.06,3.68,;-6.4,1.37,)|
Structure:
Search PDB for entries with ligand similarity: