Ki Summary

Reaction Details

Report a problem with these data

Target

Coagulation factor XII

Ligand

BDBM476418

Substrate/Competitor

n/a

Meas. Tech.

Factor XIIa Assay

IC50

3.70±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

BDBM476418

n/a

Name

BDBM476418

Synonyms:

1-chloronaphthalen-2-yl (3S)-3-{[4- (aminomethyl)-3- methoxybenzyl]carbamoyl}-4-[N2-(2- benzyl-2-azaspiro[4.5]dec-8-yl)-N6- (methylsulfonyl)-D-lysyl]piperazine- 1-carboxylate | US10875851, Example 74

Type

Small organic molecule

Emp. Form.

C48H62ClN7O7S

Mol. Mass.

916.567

SMILES

COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCNS(C)(=O)=O)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN |r,wU:9.8,wD:17.27,(8.67,5.89,;7.34,5.12,;7.34,3.58,;6,2.81,;6,1.27,;4.67,.5,;3.33,1.27,;2,.5,;2,-1.04,;.67,1.27,;.67,2.81,;-.67,3.58,;-2,2.81,;-2,1.27,;-.67,.5,;-.67,-1.04,;.67,-1.81,;-2,-1.81,;-3.33,-1.04,;-4.67,-1.81,;-6,-1.04,;-7.34,-1.81,;-8.67,-1.04,;-10,-1.81,;-10,-3.35,;-11.34,-1.04,;-10,-.27,;-2,-3.35,;-.67,-4.12,;-.67,-5.66,;.67,-6.43,;2,-5.66,;3.47,-5.18,;4.37,-6.43,;3.47,-7.67,;3.86,-9.16,;2.77,-10.25,;1.29,-9.85,;.2,-10.94,;.6,-12.43,;2.08,-12.82,;3.17,-11.74,;2,-7.2,;2,-4.12,;.67,-3.35,;-.67,5.12,;.67,5.89,;-2,5.89,;-2,7.43,;-.67,8.2,;-.67,9.74,;-2,10.51,;-2,12.05,;-3.33,12.82,;-4.67,12.05,;-4.67,10.51,;-3.33,9.74,;-3.33,8.2,;-4.67,7.43,;7.34,.5,;8.67,1.27,;8.67,2.81,;10,3.58,;11.34,2.81,)|

Structure