Ki Summary

Reaction Details

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Target

Coagulation factor XII

Ligand

BDBM476422

Substrate/Competitor

n/a

Meas. Tech.

Factor XIIa Assay

IC50

0.900±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

More Info.:

Get all data from this article, Assay Method

Coagulation factor XII

Name:

Coagulation factor XII

Synonyms:

Type:

Enzyme

Mol. Mass.:

67810.07

Organism:

Homo sapiens (Human)

Description:

P00748

Residue:

615

Sequence:

MRALLLLGFLLVSLESTLSIPPWEAPKEHKYKAEEHTVVLTVTGEPCHFPFQYHRQLYHK
CTHKGRPGPQPWCATTPNFDQDQRWGYCLEPKKVKDHCSKHSPCQKGGTCVNMPSGPHCL
CPQHLTGNHCQKEKCFEPQLLRFFHKNEIWYRTEQAAVARCQCKGPDAHCQRLASQACRT
NPCLHGGRCLEVEGHRLCHCPVGYTGAFCDVDTKASCYDGRGLSYRGLARTTLSGAPCQP
WASEATYRNVTAEQARNWGLGGHAFCRNPDNDIRPWCFVLNRDRLSWEYCDLAQCQTPTQ
AAPPTPVSPRLHVPLMPAQPAPPKPQPTTRTPPQSQTPGALPAKREQPPSLTRNGPLSCG
QRLRKSLSSMTRVVGGLVALRGAHPYIAALYWGHSFCAGSLIAPCWVLTAAHCLQDRPAP
EDLTVVLGQERRNHSCEPCQTLAVRSYRLHEAFSPVSYQHDLALLRLQEDADGSCALLSP
YVQPVCLPSGAARPSETTLCQVAGWGHQFEGAEEYASFLQEAQVPFLSLERCSAPDVHGS
SILPGMLCAGFLEGGTDACQGDSGGPLVCEDQAAERRLTLQGIISWGSGCGDRNKPGVYT
DVAYYLAWIREHTVS

BDBM476422

n/a

Name

BDBM476422

Synonyms:

2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4.5]dec-8-yl)-N6,N6- dimethyl-D-lysyl]-3-[(thiophen-2- ylmethyl)carbamoyl]piperazine-1- carboxylate | US10875851, Example 78

Type

Small organic molecule

Emp. Form.

C41H55ClN6O4S

Mol. Mass.

763.431

SMILES

CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl |r,wU:33.37,7.7,(-3.36,-9.43,;-2.02,-8.66,;-.69,-9.43,;-2.02,-7.12,;-.69,-6.35,;-.69,-4.81,;.64,-4.04,;.64,-2.5,;-.69,-1.73,;-2.02,-2.5,;-2.02,-4.04,;-3.36,-4.81,;-4.69,-4.04,;-6.15,-3.56,;-7.06,-4.81,;-6.15,-6.05,;-6.55,-7.54,;-8.04,-7.94,;-9.13,-6.85,;-10.62,-7.25,;-11.02,-8.74,;-9.93,-9.82,;-8.44,-9.43,;-4.69,-5.58,;-4.69,-2.5,;-3.36,-1.73,;1.98,-1.73,;3.31,-2.5,;1.98,-.19,;.64,.58,;.64,2.12,;1.98,2.89,;3.31,2.12,;3.31,.58,;4.65,-.19,;4.65,-1.73,;5.98,.58,;7.31,-.19,;8.65,.58,;8.65,2.12,;10.11,2.6,;11.02,1.35,;10.11,.11,;1.98,4.43,;.64,5.2,;3.31,5.2,;3.31,6.74,;1.98,7.51,;1.98,9.05,;3.31,9.82,;4.65,9.05,;4.65,7.51,;5.98,6.74,)|

Structure