Ki Summary

Reaction Details

Report a problem with these data

Target

Coagulation factor XII

Ligand

BDBM476436

Substrate/Competitor

n/a

Meas. Tech.

Factor XIIa Assay

IC50

2.90±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

BDBM476436

n/a

Name

BDBM476436

Synonyms:

1-chloronaphthalen-2-yl (3S)-4-{N2- [4-(aminomethyl)cyclohexyl]-N6,N6- dimethyl-D-lysyl}-3-{[4- (aminomethyl)-3- methoxybenzyl]carbamoyl}piperazine- 1-carboxylate | US10875851, Example 92

Type

Small organic molecule

Emp. Form.

C40H56ClN7O5

Mol. Mass.

750.37

SMILES

COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCN(C)C)NC2CCC(CN)CC2)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN |r,wU:9.8,wD:17.25,(5.33,2.7,;6.67,1.93,;6.67,.39,;5.33,-.38,;5.33,-1.92,;4,-2.69,;2.67,-1.92,;1.33,-2.69,;1.33,-4.23,;,-1.92,;,-.38,;-1.33,.39,;-2.67,-.38,;-2.67,-1.92,;-1.33,-2.69,;-1.33,-4.23,;,-5,;-2.67,-5,;-4,-4.23,;-5.33,-5,;-6.67,-4.23,;-8,-5,;-9.34,-4.23,;-10.67,-5,;-9.34,-2.69,;-2.67,-6.54,;-1.33,-7.31,;-1.33,-8.85,;,-9.62,;1.33,-8.85,;2.67,-9.62,;4,-8.85,;1.33,-7.31,;,-6.54,;-1.33,1.93,;,2.7,;-2.67,2.7,;-2.67,4.24,;-1.33,5.01,;-1.33,6.54,;-2.67,7.31,;-2.67,8.85,;-4,9.62,;-5.33,8.85,;-5.33,7.31,;-4,6.54,;-4,5.01,;-5.33,4.24,;6.67,-2.69,;8,-1.92,;8,-.38,;9.34,.39,;10.67,-.38,)|

Structure