Reaction Details Report a problem with these data
Target
Coagulation factor XII
Ligand
BDBM476402
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
22.7±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:
BDBM476402
Synonyms:
1-chloronaphthalen-2-yl (3S)-4-[N2- (2-benzyl-2-azaspiro[4.5]dec-8-yl)-D- lysyl]-3-[(thiophen-2- ylmethyl)carbamoyl]piperazine-1- carboxylate | US10875851, Example 58
Type:
Small organic molecule
Emp. Form.:
C43H53ClN6O4S
Mol. Mass.:
785.437
SMILES:
NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc2ccccc2c1Cl |r,wU:31.35,wD:5.5,(-8.52,-1.04,;-7.19,-1.81,;-5.85,-1.04,;-4.52,-1.81,;-3.19,-1.04,;-1.85,-1.81,;-1.85,-3.35,;-.52,-4.12,;-.52,-5.66,;.82,-6.43,;2.15,-5.66,;3.61,-5.18,;4.52,-6.43,;3.61,-7.67,;4.01,-9.16,;2.92,-10.25,;1.44,-9.85,;.35,-10.94,;.75,-12.43,;2.23,-12.82,;3.32,-11.74,;2.15,-7.2,;2.15,-4.12,;.82,-3.35,;-.52,-1.04,;.82,-1.81,;-.52,.5,;-1.85,1.27,;-1.85,2.81,;-.52,3.58,;.82,2.81,;.82,1.27,;2.15,.5,;2.15,-1.04,;3.48,1.27,;4.82,.5,;6.15,1.27,;7.61,.8,;8.52,2.04,;7.61,3.29,;6.15,2.81,;-.52,5.12,;.82,5.89,;-1.85,5.89,;-1.85,7.43,;-.52,8.2,;-.52,9.74,;-1.85,10.51,;-1.85,12.05,;-3.19,12.82,;-4.52,12.05,;-4.52,10.51,;-3.19,9.74,;-3.19,8.2,;-4.52,7.43,)|
Structure:
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