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Target
Coagulation factor XII
Ligand
BDBM476463
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
1.50±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:
BDBM476463
Synonyms:
(2S)-1-[(2R)-2-[(4- carbamoylcyclohexyl)amino]-2-(trans- 4-piperidin-1-ylcyclohexyl)acetyl]-4- [(4S,5S)-4-methyl-5-phenyl-4,5- dihydro-1,3-oxazol-2-yl]-N-(thiophen- 2-ylmethyl)piperazine-2-carboxamide | US10875851, Example 119
Type:
Small organic molecule
Emp. Form.:
C40H57N7O4S
Mol. Mass.:
731.99
SMILES:
C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@H](NC1CCC(CC1)C(N)=O)[C@H]1CC[C@@H](CC1)N1CCCCC1 |r,wU:1.0,40.50,29.33,wD:5.6,43.51,16.20,c:2,(-1.65,7.11,;-.88,5.77,;-1.36,4.31,;-.11,3.4,;1.13,4.31,;.66,5.77,;1.43,7.11,;2.91,6.71,;4,7.8,;3.6,9.29,;2.12,9.69,;1.03,8.6,;-.11,1.86,;1.22,1.09,;1.22,-.45,;-.11,-1.22,;-1.45,-.45,;-1.45,1.09,;-2.78,-1.22,;-2.78,-2.76,;-4.12,-.45,;-5.45,-1.22,;-6.78,-.45,;-8.19,-1.07,;-9.22,.07,;-8.45,1.41,;-6.94,1.09,;-.11,-2.76,;-1.45,-3.53,;1.22,-3.53,;1.22,-5.07,;2.55,-5.84,;2.55,-7.38,;3.89,-8.15,;5.22,-7.38,;5.22,-5.84,;3.89,-5.07,;6.55,-8.15,;6.55,-9.69,;7.89,-7.38,;2.55,-2.76,;2.55,-1.22,;3.89,-.45,;5.22,-1.22,;5.22,-2.76,;3.89,-3.53,;6.55,-.45,;7.89,-1.22,;9.22,-.45,;9.22,1.09,;7.89,1.86,;6.55,1.09,)|
Structure:
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