Reaction Details Report a problem with these data
Target
Plasminogen
Ligand
BDBM50532401
Substrate
n/a
Meas. Tech.
ChEMBL_1923121 (CHEMBL4426077)
Ki
0.770000±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:
BDBM50532401
Synonyms:
CHEMBL4515955
Type:
Small organic molecule
Emp. Form.:
C44H50F9N9O12
Mol. Mass.:
1067.9065
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])(NC(=O)OC)C(=O)N1)cc3)cc2)C(=O)NCc1ccc(cc1)C(N)=N |r,wU:22.18,wD:49.47,(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,;14.55,-14.2,;14.5,-15.74,;14.46,-17.69,;15.01,-19.55,;16.51,-19.12,;17.64,-20.2,;17.26,-21.71,;19.07,-23.21,;18.3,-24.57,;19.04,-25.94,;16.74,-24.52,;15.93,-25.85,;14.37,-25.8,;13.57,-27.11,;12.04,-27.06,;11.31,-25.72,;12.11,-24.41,;13.65,-24.45,;9.75,-25.68,;9.01,-24.31,;7.45,-24.27,;6.63,-25.6,;6.7,-22.9,;7.46,-21.41,;6.94,-19.96,;7.94,-18.8,;9.45,-19.09,;10.45,-17.92,;10.5,-16.39,;10.54,-14.86,;9.19,-15.58,;7.82,-16.32,;7.78,-17.88,;6.49,-15.51,;6.53,-13.95,;11.85,-15.66,;11.89,-14.13,;13.15,-16.46,;9.96,-20.52,;8.97,-21.69,;15.76,-22.15,;14.63,-21.06,;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,)|
Structure:
Search PDB for entries with ligand similarity: