Reaction Details Report a problem with these data
Target
Trypsin
Ligand
BDBM50532392
Substrate
n/a
Meas. Tech.
ChEMBL_1923126 (CHEMBL4426082)
Ki
156±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:
Trypsin
Synonyms:
TRYP_PIG
Type:
PROTEIN
Mol. Mass.:
24411.24
Organism:
Sus scrofa
Description:
ChEMBL_1450738
Residue:
231
Sequence:
FPTDDDDKIVGGYTCAANSIPYQVSLNSGSHFCGGSLINSQWVVSAAHCYKSRIQVRLGEHNIDVLEGNEQFINAAKIITHPNFNGNTLDNDIMLIKLSSPATLNSRVATVSLPRSCAAAGTECLISGWGNTKSSGSSYPSLLQCLKAPVLSDSSCKSSYPGQITGNMICVGFLEGGKDSCQGDSGGPVVCNGQLQGIVSWGYGCAQKNKPGVYTKVCNYVNWIQQTIAAN
  
Inhibitor
Name:
BDBM50532392
Synonyms:
CHEMBL4437656
Type:
Small organic molecule
Emp. Form.:
C49H55F9N8O12S
Mol. Mass.:
1151.058
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])(NS(=O)(=O)Cc4ccccc4)C(=O)N1)cc3)cc2)C(=O)NCc1ccc(CN)cc1 |r,wU:22.18,wD:49.47,(26.69,-31.55,;27.48,-32.87,;26.73,-34.22,;29.03,-32.84,;30.43,-32.82,;30.07,-34.07,;30.03,-31.57,;26.41,-21.84,;27.2,-23.17,;26.45,-24.52,;28.75,-23.13,;30.15,-23.11,;29.79,-24.37,;29.75,-21.87,;26.81,-27,;27.6,-28.33,;26.85,-29.68,;29.15,-28.3,;30.55,-28.27,;30.19,-29.53,;30.15,-27.03,;16.8,-18.52,;16.75,-20.04,;16.71,-21.97,;17.26,-23.81,;18.75,-23.39,;19.86,-24.45,;19.49,-25.95,;21.28,-27.43,;20.52,-28.78,;21.25,-30.14,;18.97,-28.73,;18.16,-30.04,;16.62,-30,;15.83,-31.29,;14.31,-31.24,;13.59,-29.92,;14.38,-28.63,;15.9,-28.66,;12.05,-29.88,;11.31,-28.52,;9.77,-28.48,;8.96,-29.8,;9.03,-27.12,;9.78,-25.65,;9.27,-24.22,;10.26,-23.07,;11.75,-23.35,;12.74,-22.2,;12.79,-20.68,;12.83,-19.16,;11.49,-19.88,;10.13,-20.61,;10.89,-21.95,;9.36,-21.94,;8.79,-19.84,;7.45,-20.62,;6.11,-19.84,;4.78,-20.62,;4.78,-22.16,;6.13,-22.93,;7.46,-22.15,;14.12,-19.96,;14.17,-18.44,;15.42,-20.75,;12.26,-24.77,;11.28,-25.92,;18,-26.38,;16.88,-25.31,;18.04,-20.83,;18,-22.35,;19.38,-20.11,;20.67,-20.91,;22.01,-20.19,;23.29,-20.99,;24.63,-20.28,;24.68,-18.76,;26.04,-18.03,;27.35,-18.84,;23.38,-17.96,;22.05,-18.68,)|
Structure:
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