Ki Summary

Reaction Details

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Target

Coagulation factor XII

Ligand

BDBM476432

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

BDBM476432

n/a

Name

BDBM476432

Synonyms:

2-chlorophenyl (3S)-4-[N-(2-benzyl- 2-azaspiro[4.5]dec-8-yl)-6-piperidin- 1-yl-D-norleucyl]-3-[(thiophen-2- ylmethyl)carbamoyl]piperazine-1- carboxylate | US10875851, Example 88

Type

Small organic molecule

Emp. Form.

C44H59ClN6O4S

Mol. Mass.

803.495

SMILES

Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCC2(CCN(Cc3ccccc3)C2)CC1 |r,wU:14.17,27.41,(5.98,7.7,;4.65,8.47,;4.65,10.01,;3.31,10.78,;1.98,10.01,;1.98,8.47,;3.31,7.7,;3.31,6.16,;1.98,5.39,;.64,6.16,;1.98,3.85,;.64,3.08,;.64,1.54,;1.98,.77,;3.31,1.54,;3.31,3.08,;4.65,.77,;4.65,-.77,;5.98,1.54,;7.31,.77,;8.65,1.54,;8.65,3.08,;10.11,3.56,;11.02,2.31,;10.11,1.06,;1.98,-.77,;3.31,-1.54,;.64,-1.54,;.64,-3.08,;-.69,-3.85,;-.69,-5.39,;-2.02,-6.16,;-2.02,-7.7,;-3.36,-8.47,;-3.36,-10.01,;-2.02,-10.78,;-.69,-10.01,;-.69,-8.47,;-.69,-.77,;-2.02,-1.54,;-2.02,-3.08,;-3.36,-3.85,;-4.69,-3.08,;-6.15,-2.6,;-7.06,-3.85,;-6.15,-5.1,;-6.55,-6.58,;-8.04,-6.98,;-9.13,-5.89,;-10.62,-6.29,;-11.02,-7.78,;-9.93,-8.87,;-8.44,-8.47,;-4.69,-4.62,;-4.69,-1.54,;-3.36,-.77,)|

Structure