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Target
Coagulation factor XII
Ligand
BDBM476359
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
8.40±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:
BDBM476359
Synonyms:
US10875851, Example 15 | US10875851, Example 17 | naphthalen-1-yl (3S)-4-[N-(2-benzyl- 2-azaspiro[4.5]dec-8-yl)-3- cyclohexyl-D-alanyl]-3-[(thiophen-2- ylmethyl)carbamoyl]piperazine-1- carboxylate
Type:
Small organic molecule
Emp. Form.:
C46H57N5O4S
Mol. Mass.:
776.041
SMILES:
O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)Oc1cccc2ccccc12 |r,wU:9.9,wD:17.27,(1.48,.12,;1.48,1.66,;2.82,2.43,;4.15,1.66,;5.48,2.43,;6.95,1.95,;7.85,3.2,;6.95,4.45,;5.48,3.97,;.15,2.43,;.15,3.97,;-1.18,4.74,;-2.52,3.97,;-2.52,2.43,;-1.18,1.66,;-1.18,.12,;.15,-.65,;-2.52,-.65,;-3.85,.12,;-5.19,-.65,;-6.52,.12,;-7.85,-.65,;-7.85,-2.19,;-6.52,-2.96,;-5.19,-2.19,;-2.52,-2.19,;-1.18,-2.96,;-1.18,-4.5,;.15,-5.27,;1.48,-4.5,;2.95,-4.02,;3.85,-5.27,;2.95,-6.52,;3.35,-8,;2.26,-9.09,;.77,-8.69,;-.32,-9.78,;.08,-11.27,;1.57,-11.67,;2.66,-10.58,;1.48,-6.04,;1.48,-2.96,;.15,-2.19,;-1.18,6.28,;.15,7.05,;-2.52,7.05,;-2.52,8.59,;-1.18,9.36,;-1.18,10.9,;-2.52,11.67,;-3.85,10.9,;-5.19,11.67,;-6.52,10.9,;-6.52,9.36,;-5.19,8.59,;-3.85,9.36,)|
Structure:
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