Reaction Details Report a problem with these data
Target
Coagulation factor XII
Ligand
BDBM476355
Substrate
n/a
Meas. Tech.
Factor XIIa Assay
IC50
23.3±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:
BDBM476355
Synonyms:
2-chlorophenyl (3S)-4-{3-cyclohexyl- N-[4-(hydorxymethyl)-4- methylcyclohexyl]-D-alanyl}-3- [(thiophen-2- ylmethyl)carbamoyl]piperazine-1- carboxylate | US10875851, Example 11
Type:
Small organic molecule
Emp. Form.:
C34H47ClN4O5S
Mol. Mass.:
659.279
SMILES:
CC1(CO)CCC(CC1)N[C@H](CC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl |r,wU:25.28,wD:10.10,(1.88,-7.29,;1.48,-5.8,;2.97,-5.4,;4.06,-6.49,;.15,-6.57,;-1.18,-5.8,;-1.18,-4.26,;.15,-3.49,;1.48,-4.26,;-2.52,-3.49,;-2.52,-1.95,;-3.85,-1.18,;-5.19,-1.95,;-6.52,-1.18,;-7.85,-1.95,;-7.85,-3.49,;-6.52,-4.26,;-5.19,-3.49,;-1.18,-1.18,;.15,-1.95,;-1.18,.36,;-2.52,1.13,;-2.52,2.67,;-1.18,3.44,;.15,2.67,;.15,1.13,;1.48,.36,;1.48,-1.18,;2.82,1.13,;4.15,.36,;5.48,1.13,;5.48,2.67,;6.95,3.14,;7.85,1.9,;6.95,.65,;-1.18,4.98,;.15,5.75,;-2.52,5.75,;-3.85,4.98,;-3.85,3.44,;-5.19,2.67,;-6.52,3.44,;-6.52,4.98,;-5.19,5.75,;-5.19,7.29,)|
Structure:
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