Reaction Details  Report a problem with these data
Target
Plasma kallikrein
Ligand
BDBM50532388
Substrate
n/a
Meas. Tech.
ChEMBL_1923122 (CHEMBL4426078)
Ki
9090±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:
BDBM50532388
Synonyms:
CHEMBL4441722
Type:
Small organic molecule
Emp. Form.:
C42H45F12N9O12
Mol. Mass.:
1095.8406
SMILES:
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@@]1(N)Cc2ccc(NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2 |r,wU:55.52,wD:29.24,(38.67,-6.65,;39.47,-7.99,;38.71,-9.35,;41.04,-7.95,;42.46,-7.93,;42.09,-9.2,;42.05,-6.67,;34.24,-11.15,;35.04,-12.49,;34.28,-13.86,;36.61,-12.46,;38.03,-12.43,;37.66,-13.71,;37.62,-11.17,;40.74,-11.03,;41.55,-12.37,;40.79,-13.74,;43.12,-12.34,;44.54,-12.31,;44.17,-13.59,;44.13,-11.05,;35.83,-15.14,;36.63,-16.48,;35.87,-17.85,;38.2,-16.45,;39.63,-16.43,;39.26,-17.7,;39.21,-15.17,;26.21,-1.96,;26.21,-3.49,;24.88,-2.73,;26.21,-5.03,;25.12,-6.12,;23.63,-5.7,;22.54,-6.78,;22.93,-8.27,;22.05,-9.7,;22.72,-11.94,;21.28,-12.5,;23.91,-12.91,;25.45,-12.91,;26.22,-11.57,;27.76,-11.57,;28.52,-12.9,;27.75,-14.23,;26.22,-14.23,;30.05,-12.91,;31.28,-11.98,;32.7,-12.58,;31.71,-10.28,;31.5,-8.78,;29.98,-8.4,;29.54,-6.89,;30.63,-5.76,;30.03,-4.36,;30.21,-2.73,;30.21,-1.19,;28.88,-3.49,;27.55,-2.73,;27.55,-1.19,;31.54,-3.49,;31.54,-5.03,;32.87,-2.73,;34.2,-3.49,;35.54,-2.73,;36.87,-3.51,;38.2,-2.73,;38.2,-1.2,;36.86,-.43,;35.53,-1.2,;39.53,-.43,;40.87,-1.19,;39.53,1.12,;32.15,-6.14,;32.59,-7.64,;24.42,-8.67,;25.5,-7.59,)|
Structure:
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