Reaction Details  Report a problem with these data
Target
Plasma kallikrein
Ligand
BDBM50532399
Substrate
n/a
Meas. Tech.
ChEMBL_1923122 (CHEMBL4426078)
Ki
12550±n/a nM
Citation
 Hinkes, S; Wuttke, A; Saupe, SM; Ivanova, T; Wagner, S; Knörlein, A; Heine, A; Klebe, G; Steinmetzer, T Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines. J Med Chem 59:6370-86 (2016) [PubMed]  Article
Target
Name:
Plasma kallikrein
Synonyms:
Fletcher factor | KLK3 | KLKB1 | KLKB1_HUMAN | Kallikrein | Kininogenin | Plasma kallikrein heavy chain | Plasma kallikrein light chain | Plasma prekallikrein
Type:
Protein
Mol. Mass.:
71391.16
Organism:
Homo sapiens (Human)
Description:
P03952
Residue:
638
Sequence:
MILFKQATYFISLFATVSCGCLTQLYENAFFRGGDVASMYTPNAQYCQMRCTFHPRCLLFSFLPASSINDMEKRFGCFLKDSVTGTLPKVHRTGAVSGHSLKQCGHQISACHRDIYKGVDMRGVNFNVSKVSSVEECQKRCTSNIRCQFFSYATQTFHKAEYRNNCLLKYSPGGTPTAIKVLSNVESGFSLKPCALSEIGCHMNIFQHLAFSDVDVARVLTPDAFVCRTICTYHPNCLFFTFYTNVWKIESQRNVCLLKTSESGTPSSSTPQENTISGYSLLTCKRTLPEPCHSKIYPGVDFGGEELNVTFVKGVNVCQETCTKMIRCQFFTYSLLPEDCKEEKCKCFLRLSMDGSPTRIAYGTQGSSGYSLRLCNTGDNSVCTTKTSTRIVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLPLQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQAPLNYTEFQKPICLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQSSDGKAQMQSPA
  
Inhibitor
Name:
BDBM50532399
Synonyms:
CHEMBL4444049
Type:
Small organic molecule
Emp. Form.:
C50H54F9N9O11
Mol. Mass.:
1128.0031
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)CN3CCN(CC3)CC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NC(=O)CCCc1ccccc1 |r,wU:47.45,wD:22.18,(23.49,-27.07,;24.29,-28.4,;23.53,-29.77,;25.85,-28.37,;27.27,-28.35,;26.9,-29.62,;26.86,-27.09,;23.66,-22.73,;24.46,-24.06,;23.7,-25.43,;26.02,-24.03,;27.44,-24.01,;27.08,-25.28,;27.03,-22.75,;23.52,-31.38,;24.32,-32.71,;23.56,-34.08,;25.88,-32.68,;27.3,-32.66,;26.93,-33.93,;26.89,-31.4,;11.2,-20.38,;11.2,-21.91,;11.2,-23.45,;10.11,-24.53,;8.63,-24.12,;7.54,-25.19,;7.93,-26.68,;7.05,-28.1,;7.72,-30.34,;6.28,-30.9,;8.91,-31.31,;10.44,-31.3,;11.21,-29.97,;12.74,-29.97,;13.5,-31.29,;12.74,-32.63,;11.21,-32.62,;15.04,-31.3,;16.26,-30.38,;17.67,-30.98,;16.69,-28.68,;16.47,-27.18,;14.96,-26.81,;14.52,-25.3,;15.61,-24.18,;15.01,-22.78,;15.19,-21.15,;15.19,-19.61,;13.86,-21.91,;12.53,-21.15,;12.53,-19.61,;16.52,-21.91,;16.52,-23.45,;17.85,-21.15,;19.18,-21.91,;20.51,-21.15,;21.83,-21.92,;23.16,-21.15,;23.16,-19.62,;21.83,-18.86,;20.5,-19.63,;24.49,-18.86,;25.82,-19.62,;24.49,-17.31,;17.13,-24.55,;17.57,-26.05,;9.42,-27.08,;10.5,-26,;9.88,-21.15,;8.53,-21.93,;8.53,-23.49,;7.17,-21.15,;5.82,-21.94,;4.47,-21.16,;3.12,-21.94,;1.78,-21.16,;.43,-21.95,;.43,-23.51,;1.79,-24.28,;3.13,-23.5,)|
Structure:
Search PDB for entries with ligand similarity: