Ki Summary

Reaction Details

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Target

Coagulation factor XII

Ligand

BDBM50431219

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_949241 (CHEMBL2345660)

10200±n/a nM

Citation

Baeriswyl, V; Calzavarini, S; Gerschheimer, C; Diderich, P; Angelillo-Scherrer, A; Heinis, C Development of a selective peptide macrocycle inhibitor of coagulation factor XII toward the generation of a safe antithrombotic therapy. J Med Chem56:3742-6 (2013) [PubMed] Article

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

BDBM50431219

n/a

Name

BDBM50431219

Synonyms:

CHEMBL2332616

Type

Small organic molecule

Emp. Form.

C61H96N18O15S3

Mol. Mass.

1417.722

SMILES

CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r,wU:57.71,41.50,34.34,13.17,4.4,88.91,wD:71.77,52.54,28.31,21.20,8.8,82.85,(43.75,-11.47,;44.15,-12.95,;45.63,-13.35,;43.06,-14.04,;43.46,-15.52,;42.37,-16.61,;40.89,-16.22,;40.49,-14.73,;39.79,-17.31,;40.19,-18.8,;38.31,-16.92,;37.22,-18.01,;37.62,-19.49,;35.73,-17.61,;35.33,-16.12,;36.42,-15.03,;36.02,-13.54,;37.91,-15.43,;34.65,-18.7,;33.16,-18.3,;32.76,-16.81,;32.07,-19.39,;32.55,-20.87,;31.05,-21.61,;29.88,-20.42,;30.64,-18.93,;30.05,-17.5,;30.99,-16.28,;28.52,-17.31,;27.59,-18.52,;26.07,-18.32,;27.94,-15.88,;26.41,-15.68,;25.47,-16.9,;25.82,-14.25,;26.84,-13.08,;25.73,-11.81,;24.19,-12.47,;24.33,-14.14,;23.24,-15.23,;23.64,-16.72,;21.75,-14.83,;21.35,-13.35,;19.86,-12.95,;19.46,-11.47,;17.97,-11.06,;17.57,-9.57,;18.66,-8.48,;16.08,-9.18,;20.66,-15.92,;19.17,-15.52,;18.77,-14.04,;18.08,-16.61,;18.49,-18.1,;16.6,-16.22,;15.51,-17.31,;15.91,-18.8,;14.03,-16.92,;13.62,-15.43,;14.71,-14.34,;16.23,-14.57,;16.92,-13.2,;15.84,-12.12,;15.91,-10.59,;14.63,-9.75,;13.26,-10.45,;13.18,-11.98,;14.47,-12.82,;12.94,-18.01,;11.45,-17.61,;11.04,-16.12,;10.36,-18.7,;10.76,-20.18,;12.25,-20.58,;8.87,-18.3,;7.78,-19.39,;8.18,-20.88,;6.3,-18.99,;5.21,-20.08,;44.95,-15.93,;45.35,-17.41,;46.04,-14.83,;47.53,-15.23,;47.92,-16.72,;49.41,-17.11,;48.61,-14.14,;48.21,-12.65,;50.1,-14.53,;51.19,-13.45,;50.79,-11.95,;51.88,-10.87,;51.48,-9.38,;49.99,-8.98,;52.56,-8.29,;52.67,-13.84,;53.76,-12.75,;53.08,-15.33,)|

Structure