Ki Summary

Reaction Details

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Target

Plasma kallikrein

Ligand

BDBM50532397

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_1923122 (CHEMBL4426078)

3865±n/a nM

Citation

Hinkes, S; Wuttke, A; Saupe, SM; Ivanova, T; Wagner, S; Kn�rlein, A; Heine, A; Klebe, G; Steinmetzer, T Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines. J Med Chem59:6370-86 (2016) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

Plasma kallikrein

Name:

Plasma kallikrein

Synonyms:

Type:

Protein

Mol. Mass.:

71391.16

Organism:

Homo sapiens (Human)

Description:

P03952

Residue:

638

Sequence:

MILFKQATYFISLFATVSCGCLTQLYENAFFRGGDVASMYTPNAQYCQMRCTFHPRCLLF
SFLPASSINDMEKRFGCFLKDSVTGTLPKVHRTGAVSGHSLKQCGHQISACHRDIYKGVD
MRGVNFNVSKVSSVEECQKRCTSNIRCQFFSYATQTFHKAEYRNNCLLKYSPGGTPTAIK
VLSNVESGFSLKPCALSEIGCHMNIFQHLAFSDVDVARVLTPDAFVCRTICTYHPNCLFF
TFYTNVWKIESQRNVCLLKTSESGTPSSSTPQENTISGYSLLTCKRTLPEPCHSKIYPGV
DFGGEELNVTFVKGVNVCQETCTKMIRCQFFTYSLLPEDCKEEKCKCFLRLSMDGSPTRI
AYGTQGSSGYSLRLCNTGDNSVCTTKTSTRIVGGTNSSWGEWPWQVSLQVKLTAQRHLCG
GSLIGHQWVLTAAHCFDGLPLQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEG
NHDIALIKLQAPLNYTEFQKPICLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNI
PLVTNEECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGITSWGE
GCARREQPGVYTKVAEYMDWILEKTQSSDGKAQMQSPA

BDBM50532397

n/a

Name

BDBM50532397

Synonyms:

CHEMBL4476627

Type

Small organic molecule

Emp. Form.

C43H48F9N9O11

Mol. Mass.

1037.8805

SMILES

OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@]1(Cc2ccc(NC(=O)CCN3CCN(CC3)CCC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NC=O |r,wU:49.47,wD:22.18,(22.95,-24.3,;23.75,-25.64,;23,-27,;25.32,-25.61,;26.74,-25.59,;26.37,-26.85,;26.33,-24.33,;27.58,-20.32,;28.38,-21.66,;27.63,-23.02,;29.95,-21.62,;31.37,-21.6,;31,-22.87,;30.96,-20.34,;22.33,-19.99,;23.13,-21.33,;22.37,-22.69,;24.7,-21.29,;26.11,-21.27,;25.75,-22.54,;25.7,-20.01,;10.54,-14.86,;10.5,-16.39,;10.45,-17.92,;9.45,-19.09,;7.94,-18.8,;6.94,-19.96,;7.46,-21.41,;6.7,-22.9,;7.45,-24.27,;6.63,-25.6,;9.01,-24.31,;9.75,-25.68,;11.31,-25.72,;12.11,-24.41,;13.65,-24.45,;14.37,-25.8,;13.57,-27.11,;12.04,-27.06,;15.93,-25.85,;16.74,-24.52,;18.3,-24.57,;19.04,-25.94,;19.07,-23.21,;17.26,-21.71,;17.64,-20.2,;16.51,-19.12,;15.01,-19.55,;14.46,-17.69,;14.5,-15.74,;14.55,-14.2,;13.15,-16.46,;11.85,-15.66,;11.89,-14.13,;15.8,-16.54,;15.76,-18.08,;17.15,-15.82,;18.46,-16.62,;19.81,-15.9,;21.11,-16.71,;22.46,-15.98,;22.51,-14.45,;21.2,-13.65,;19.85,-14.38,;23.86,-13.72,;25.17,-14.52,;23.9,-12.18,;14.63,-21.06,;15.76,-22.15,;8.97,-21.69,;9.96,-20.52,;9.19,-15.58,;7.82,-16.32,;6.49,-15.51,)|

Structure