Ki Summary

Reaction Details

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Target

Coagulation factor XII

Ligand

BDBM476516

Substrate/Competitor

n/a

Meas. Tech.

Factor XIIa Assay

IC50

0.600±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

BDBM476516

n/a

Name

BDBM476516

Synonyms:

(2S)-1-{N-[4- (aminomethyl)cyclohexyl]-6- piperidin-1-yl-D-norleucyl}-N-[(3- chloro-1H-indol-5-yl)methyl]-4- [(4S,5S)-4-methyl-5-phenyl-4,5- dihydro-1,3-oxazol-2-yl]piperazine-2- carboxamide | US10875851, Example 172

Type

Small organic molecule

Emp. Form.

C42H59ClN8O3

Mol. Mass.

759.423

SMILES

C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1ccc2[nH]cc(Cl)c2c1)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCC(CN)CC1 |r,wU:16.20,1.0,wD:5.6,34.50,c:2,(-2.06,7.06,;-1.29,5.73,;-1.76,4.26,;-.52,3.36,;.73,4.26,;.25,5.73,;1.02,7.06,;2.56,7.06,;3.33,8.4,;2.56,9.73,;1.02,9.73,;.25,8.4,;-.52,1.82,;-1.85,1.05,;-1.85,-.49,;-.52,-1.26,;.82,-.49,;.82,1.05,;2.15,-1.26,;2.15,-2.8,;3.48,-.49,;4.82,-1.26,;6.15,-.49,;6.15,1.05,;7.48,1.82,;8.82,1.05,;10.28,1.53,;11.19,.28,;10.28,-.97,;10.68,-2.45,;8.82,-.49,;7.48,-1.26,;-.52,-2.8,;.82,-3.57,;-1.85,-3.57,;-3.19,-2.8,;-4.52,-3.57,;-5.85,-2.8,;-7.19,-3.57,;-8.52,-2.8,;-8.52,-1.26,;-9.85,-.49,;-11.19,-1.26,;-11.19,-2.8,;-9.85,-3.57,;-1.85,-5.11,;-.52,-5.88,;-.52,-7.42,;.82,-8.19,;2.15,-7.42,;3.48,-8.19,;3.48,-9.73,;2.15,-5.88,;.82,-5.11,)|

Structure