Target
Coagulation factor XII
Ligand
BDBM476351
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
24.4±n/a nM
Citation
 Rao, AUMcKittrick, BALombardo, MHicks, JDBittner McCracken, AChu, HDSo, SOrth, PWu, ZLan, PDebenham, JSWhitehead, BRTaylor, JASun, ZKatipally, RRGable, JEDahlgren, MKBhat, 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:
BDBM476351
Synonyms:
2-chlorophenyl (3S)-4-{3-cyclohexyl- N-[4-(5-hydroxy-1,3,4-oxadiazol-2- yl)cyclohexyl]-D-alanyl}-3- [(thiophen-2- ylmethyl)carbamoyl]piperazine-1- carboxylate | US10875851, Example 7
Type:
Small organic molecule
Emp. Form.:
C34H43ClN6O6S
Mol. Mass.:
699.26
SMILES:
Oc1nnc(o1)C1CCC(CC1)N[C@H](CC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl |r,wU:28.32,wD:13.14,(6.73,-8.23,;5.19,-8.23,;4.28,-9.48,;2.82,-9,;2.82,-7.46,;4.28,-6.99,;1.48,-6.69,;.15,-7.46,;-1.18,-6.69,;-1.18,-5.15,;.15,-4.38,;1.48,-5.15,;-2.52,-4.38,;-2.52,-2.84,;-3.85,-2.07,;-5.19,-2.84,;-6.52,-2.07,;-7.85,-2.84,;-7.85,-4.38,;-6.52,-5.15,;-5.19,-4.38,;-1.18,-2.07,;.15,-2.84,;-1.18,-.53,;-2.52,.24,;-2.52,1.78,;-1.18,2.55,;.15,1.78,;.15,.24,;1.48,-.53,;1.48,-2.07,;2.82,.24,;4.15,-.53,;5.48,.24,;6.95,-.24,;7.85,1.01,;6.95,2.25,;5.48,1.78,;-1.18,4.09,;.15,4.86,;-2.52,4.86,;-2.52,6.4,;-1.18,7.17,;-1.18,8.71,;-2.52,9.48,;-3.85,8.71,;-3.85,7.17,;-5.19,6.4,)|
Structure:
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