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Target
Coagulation factor XII
Ligand
BDBM476520
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
29.0±n/a nM
Citation
 Rao, AU; McKittrick, BA; Lombardo, M; Hicks, JD; Bittner McCracken, A; Chu, HD; So, S; Orth, P; Wu, Z; Lan, P; Debenham, JS; Whitehead, BR; Taylor, JA; Sun, Z; Katipally, RR; Gable, JE; Dahlgren, MK; Bhat, SP Factor XIIa inhibitors US Patent  US10875851 Publication Date 12/29/2020 
Target
Name:
Coagulation factor XII
Synonyms:
Beta-factor XIIa part 1 | Beta-factor XIIa part 2 | Carboxylesterase 2 (intestine, liver) | Coagulation factor XII | Coagulation factor XII (FXII) | Coagulation factor XIIa heavy chain | Coagulation factor XIIa light chain | F12 | FA12_HUMAN | Factor XIIa | Factor XIIa (fXIIa) | HAF | Hageman factor
Type:
Enzyme
Mol. Mass.:
67810.07
Organism:
Homo sapiens (Human)
Description:
P00748
Residue:
615
Sequence:
MRALLLLGFLLVSLESTLSIPPWEAPKEHKYKAEEHTVVLTVTGEPCHFPFQYHRQLYHKCTHKGRPGPQPWCATTPNFDQDQRWGYCLEPKKVKDHCSKHSPCQKGGTCVNMPSGPHCLCPQHLTGNHCQKEKCFEPQLLRFFHKNEIWYRTEQAAVARCQCKGPDAHCQRLASQACRTNPCLHGGRCLEVEGHRLCHCPVGYTGAFCDVDTKASCYDGRGLSYRGLARTTLSGAPCQPWASEATYRNVTAEQARNWGLGGHAFCRNPDNDIRPWCFVLNRDRLSWEYCDLAQCQTPTQAAPPTPVSPRLHVPLMPAQPAPPKPQPTTRTPPQSQTPGALPAKREQPPSLTRNGPLSCGQRLRKSLSSMTRVVGGLVALRGAHPYIAALYWGHSFCAGSLIAPCWVLTAAHCLQDRPAPEDLTVVLGQERRNHSCEPCQTLAVRSYRLHEAFSPVSYQHDLALLRLQEDADGSCALLSPYVQPVCLPSGAARPSETTLCQVAGWGHQFEGAEEYASFLQEAQVPFLSLERCSAPDVHGSSILPGMLCAGFLEGGTDACQGDSGGPLVCEDQAAERRLTLQGIISWGSGCGDRNKPGVYTDVAYYLAWIREHTVS
  
Inhibitor
Name:
BDBM476520
Synonyms:
(2S)-1-{N-[4- (aminomethyl)cyclohexyl]-6- piperidin-1-yl-D-norleucyl}-N-(3- chlorobenzyl)-4-[(4S,5S)-4-methyl-5- phenyl-4,5-dihydro-1,3-oxazol-2- yl]piperazine-2-carboxamide | US10875851, Example 176
Type:
Small organic molecule
Emp. Form.:
C40H58ClN7O3
Mol. Mass.:
720.387
SMILES:
C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccc(Cl)c1)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCC(CN)CC1 |r,wU:16.20,1.0,wD:5.6,31.46,c:2,(-.87,6.29,;-.1,4.96,;-.58,3.49,;.67,2.59,;1.91,3.49,;1.44,4.96,;2.21,6.29,;3.75,6.29,;4.52,7.63,;3.75,8.96,;2.21,8.96,;1.44,7.63,;.67,1.05,;-.67,.28,;-.67,-1.26,;.67,-2.03,;2,-1.26,;2,.28,;3.33,-2.03,;3.33,-3.57,;4.67,-1.26,;6,-2.03,;7.34,-1.26,;8.67,-2.03,;10,-1.26,;10,.28,;8.67,1.05,;8.67,2.59,;7.34,.28,;.67,-3.57,;2,-4.34,;-.67,-4.34,;-2,-3.57,;-3.33,-4.34,;-4.67,-3.57,;-6,-4.34,;-7.34,-3.57,;-7.34,-2.03,;-8.67,-1.26,;-10,-2.03,;-10,-3.57,;-8.67,-4.34,;-.67,-5.88,;.67,-6.65,;.67,-8.19,;2,-8.96,;3.33,-8.19,;4.67,-8.96,;6,-8.19,;3.33,-6.65,;2,-5.88,)|
Structure:
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