Reaction Details Report a problem with these data
Target
Plasminogen
Ligand
BDBM50532386
Substrate
n/a
Meas. Tech.
ChEMBL_1923121 (CHEMBL4426077)
Ki
5.2±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:
Plasminogen
Synonyms:
Activation peptide | Angiostatin | PLG | PLMN_HUMAN | Plasmin | Plasmin heavy chain A | Plasmin heavy chain A, short form | Plasmin light chain B
Type:
Enzyme
Mol. Mass.:
90579.18
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
810
Sequence:
MEHKEVVLLLLLFLKSGQGEPLDDYVNTQGASLFSVTKKQLGAGSIEECAAKCEEDEEFTCRAFQYHSKEQQCVIMAENRKSSIIIRMRDVVLFEKKVYLSECKTGNGKNYRGTMSKTKNGITCQKWSSTSPHRPRFSPATHPSEGLEENYCRNPDNDPQGPWCYTTDPEKRYDYCDILECEEECMHCSGENYDGKISKTMSGLECQAWDSQSPHAHGYIPSKFPNKNLKKNYCRNPDRELRPWCFTTDPNKRWELCDIPRCTTPPPSSGPTYQCLKGTGENYRGNVAVTVSGHTCQHWSAQTPHTHNRTPENFPCKNLDENYCRNPDGKRAPWCHTTNSQVRWEYCKIPSCDSSPVSTEQLAPTAPPELTPVVQDCYHGDGQSYRGTSSTTTTGKKCQSWSSMTPHRHQKTPENYPNAGLTMNYCRNPDADKGPWCFTTDPSVRWEYCNLKKCSGTEASVVAPPPVVLLPDVETPSEEDCMFGNGKGYRGKRATTVTGTPCQDWAAQEPHRHSIFTPETNPRAGLEKNYCRNPDGDVGGPWCYTTNPRKLYDYCDVPQCAAPSFDCGKPQVEPKKCPGRVVGGCVAHPHSWPWQVSLRTRFGMHFCGGTLISPEWVLTAAHCLEKSPRPSSYKVILGAHQEVNLEPHVQEIEVSRLFLEPTRKDIALLKLSSPAVITDKVIPACLPSPNYVVADRTECFITGWGETQGTFGAGLLKEAQLPVIENKVCNRYEFLNGRVQSTELCAGHLAGGTDSCQGDSGGPLVCFEKDKYILQGVTSWGLGCARPNKPGVYVRVSRFVTWIEGVMRNN
  
Inhibitor
Name:
BDBM50532386
Synonyms:
CHEMBL4458773
Type:
Small organic molecule
Emp. Form.:
C48H50F9N9O12
Mol. Mass.:
1115.9493
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)OCc1ccccc1 |r,wU:47.45,wD:22.18,(28.57,-22.53,;29.38,-23.87,;28.62,-25.23,;30.94,-23.84,;32.36,-23.81,;31.99,-25.08,;31.95,-22.56,;22.56,-22.03,;23.36,-23.37,;22.6,-24.74,;24.93,-23.34,;26.35,-23.32,;25.98,-24.59,;25.94,-22.06,;23.7,-28.41,;24.5,-29.75,;23.74,-31.12,;26.07,-29.72,;27.49,-29.7,;27.12,-30.97,;27.08,-28.44,;10.64,-19.1,;10.64,-20.63,;10.64,-22.17,;9.55,-23.25,;8.06,-22.84,;6.97,-23.91,;7.36,-25.4,;6.48,-26.82,;7.15,-29.07,;5.71,-29.62,;8.34,-30.03,;9.88,-30.03,;10.64,-28.7,;12.18,-28.69,;12.94,-30.02,;12.18,-31.35,;10.64,-31.35,;14.47,-30.03,;15.7,-29.1,;17.11,-29.7,;16.13,-27.4,;15.91,-25.9,;14.4,-25.53,;13.96,-24.02,;15.05,-22.9,;14.45,-21.49,;14.63,-19.86,;14.63,-18.33,;13.3,-20.63,;11.97,-19.86,;11.97,-18.33,;15.95,-20.63,;15.95,-22.17,;17.29,-19.86,;18.62,-20.63,;19.95,-19.86,;21.28,-20.64,;22.61,-19.87,;22.61,-18.34,;21.27,-17.57,;19.94,-18.34,;23.94,-17.57,;25.27,-18.33,;23.93,-16.02,;16.57,-23.27,;17,-24.77,;8.85,-25.8,;9.93,-24.72,;9.31,-19.86,;7.96,-20.65,;7.96,-22.21,;6.6,-19.87,;5.25,-20.65,;3.9,-19.88,;3.9,-18.32,;2.55,-17.54,;1.19,-18.32,;1.2,-19.89,;2.56,-20.66,)|
Structure:
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