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Target
Coagulation factor XII
Ligand
BDBM476526
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
34.2±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:
BDBM476526
Synonyms:
(2S)-1-{N-(4-carbamoylcyclohexyl)-3- [1-(4-carbamoylcyclohexyl)piperidin- 4-yl]-D-alanyl}-4-[(4S,5S)-4-methyl- 5-phenyl-4,5-dihydro-1,3-oxazol-2- yl]-N-(thiophen-2- ylmethyl)piperazine-2-carboxamide | US10875851, Example 182
Type:
Small organic molecule
Emp. Form.:
C42H60N8O5S
Mol. Mass.:
789.041
SMILES:
C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CC1CCN(CC1)C1CCC(CC1)C(N)=O)NC1CCC(CC1)C(N)=O |r,wU:16.20,1.0,wD:5.6,29.51,c:2,(.58,7.11,;1.35,5.77,;.87,4.31,;2.12,3.4,;3.36,4.31,;2.89,5.77,;3.66,7.11,;5.14,6.71,;6.23,7.8,;5.83,9.29,;4.35,9.69,;3.26,8.6,;2.12,1.86,;.78,1.09,;.78,-.45,;2.12,-1.22,;3.45,-.45,;3.45,1.09,;4.78,-1.22,;4.78,-2.76,;6.12,-.45,;7.45,-1.22,;8.78,-.45,;8.94,1.09,;10.45,1.41,;11.22,.07,;10.19,-1.07,;2.12,-2.76,;3.45,-3.53,;.78,-3.53,;-.55,-2.76,;-1.89,-3.53,;-3.22,-2.76,;-4.55,-3.53,;-4.55,-5.07,;-3.22,-5.84,;-1.89,-5.07,;-5.89,-5.84,;-7.22,-5.07,;-8.55,-5.84,;-8.55,-7.38,;-7.22,-8.15,;-5.89,-7.38,;-9.89,-8.15,;-9.89,-9.69,;-11.22,-7.38,;.78,-5.07,;2.12,-5.84,;3.45,-5.07,;4.78,-5.84,;4.78,-7.38,;3.45,-8.15,;2.12,-7.38,;6.12,-8.15,;6.12,-9.69,;7.45,-7.38,)|
Structure:
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