Reaction Details Report a problem with these data
Target
Plasminogen
Ligand
BDBM50532405
Substrate
n/a
Meas. Tech.
ChEMBL_1923121 (CHEMBL4426077)
Ki
3.9±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:
BDBM50532405
Synonyms:
CHEMBL4441842
Type:
Small organic molecule
Emp. Form.:
C51H56F9N9O11
Mol. Mass.:
1142.0297
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])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NC(=O)CCc1ccccc1 |r,wU:49.47,wD:22.18,(46.76,-27.99,;47.55,-29.31,;46.8,-30.66,;49.1,-29.28,;50.5,-29.25,;50.14,-30.51,;50.1,-28.01,;52.47,-24.25,;53.26,-25.57,;52.51,-26.92,;54.81,-25.54,;56.22,-25.52,;55.85,-26.77,;55.81,-24.27,;51.53,-29.02,;52.33,-30.35,;51.58,-31.7,;53.88,-30.32,;55.28,-30.29,;54.92,-31.55,;54.88,-29.05,;35.78,-23.91,;35.74,-25.42,;35.7,-26.94,;34.71,-28.1,;33.21,-27.81,;32.22,-28.96,;32.73,-30.4,;31.99,-31.87,;32.72,-33.23,;31.92,-34.55,;34.27,-33.27,;35,-34.63,;36.55,-34.67,;37.34,-33.37,;38.86,-33.41,;39.57,-34.75,;38.78,-36.04,;37.26,-35.99,;41.12,-34.79,;41.93,-33.48,;43.47,-33.53,;44.2,-34.88,;44.24,-32.18,;42.44,-30.7,;42.81,-29.2,;41.7,-28.13,;40.21,-28.56,;39.67,-26.71,;39.71,-24.78,;39.75,-23.26,;38.37,-25.5,;37.08,-24.71,;37.12,-23.19,;41,-25.58,;40.95,-27.1,;42.33,-24.86,;43.63,-25.66,;44.97,-24.94,;46.26,-25.75,;47.59,-25.02,;47.64,-23.51,;46.34,-22.71,;45,-23.43,;48.98,-22.79,;50.27,-23.58,;49.02,-21.26,;39.84,-30.06,;40.95,-31.13,;34.23,-30.67,;35.21,-29.52,;34.45,-24.63,;33.09,-25.36,;33.05,-26.91,;31.77,-24.55,;31.82,-23.01,;30.5,-22.2,;30.55,-20.66,;29.23,-19.86,;27.87,-20.59,;27.84,-22.14,;29.15,-22.94,)|
Structure:
Search PDB for entries with ligand similarity: