Reaction Details  Report a problem with these data
Target
Prothrombin
Ligand
BDBM50532385
Substrate
n/a
Meas. Tech.
ChEMBL_1923123 (CHEMBL4426079)
Ki
8795±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:
Prothrombin
Synonyms:
Activation peptide fragment 1 | Activation peptide fragment 2 | Coagulation factor II | F2 | Prothrombin | THRB_BOVIN | Thrombin | Thrombin heavy chain | Thrombin light chain
Type:
Enzyme
Mol. Mass.:
70502.73
Organism:
Bos taurus (Bovine)
Description:
P00735
Residue:
625
Sequence:
MARVRGPRLPGCLALAALFSLVHSQHVFLAHQQASSLLQRARRANKGFLEEVRKGNLERECLEEPCSREEAFEALESLSATDAFWAKYTACESARNPREKLNECLEGNCAEGVGMNYRGNVSVTRSGIECQLWRSRYPHKPEINSTTHPGADLRENFCRNPDGSITGPWCYTTSPTLRREECSVPVCGQDRVTVEVIPRSGGSTTSQSPLLETCVPDRGREYRGRLAVTTSGSRCLAWSSEQAKALSKDQDFNPAVPLAENFCRNPDGDEEGAWCYVADQPGDFEYCDLNYCEEPVDGDLGDRLGEDPDPDAAIEGRTSEDHFQPFFNEKTFGAGEADCGLRPLFEKKQVQDQTEKELFESYIEGRIVEGQDAEVGLSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTVDDLLVRIGKHSRTRYERKVEKISMLDKIYIHPRYNWKENLDRDIALLKLKRPIELSDYIHPVCLPDKQTAAKLLHAGFKGRVTGWGNRRETWTTSVAEVQPSVLQVVNLPLVERPVCKASTRIRITDNMFCAGYKPGEGKRGDACEGDSGGPFVMKSPYNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDRLGS
  
Inhibitor
Name:
BDBM50532385
Synonyms:
CHEMBL4577240
Type:
Small organic molecule
Emp. Form.:
C47H51F6N9O9
Mol. Mass.:
999.9532
SMILES:
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)CCc1ccccc1 |r,wU:40.39,wD:15.12,(21.51,-26.99,;22.31,-28.33,;21.55,-29.7,;23.88,-28.3,;25.3,-28.28,;24.93,-29.55,;24.89,-27.02,;22.35,-30.87,;23.15,-32.21,;22.4,-33.58,;24.72,-32.18,;26.14,-32.16,;25.77,-33.43,;25.73,-30.9,;9.94,-19.64,;9.94,-21.17,;9.94,-22.7,;8.85,-23.79,;7.37,-23.37,;6.27,-24.45,;6.66,-25.93,;5.79,-27.36,;6.45,-29.6,;5.02,-30.16,;7.65,-30.57,;9.18,-30.57,;9.95,-29.23,;11.48,-29.23,;12.25,-30.56,;11.48,-31.89,;9.95,-31.88,;13.78,-30.56,;15.01,-29.64,;16.42,-30.24,;15.44,-27.94,;15.22,-26.44,;13.7,-26.06,;13.26,-24.56,;14.35,-23.43,;13.75,-22.03,;13.94,-20.4,;13.94,-18.86,;12.61,-21.17,;11.28,-20.4,;11.28,-18.86,;15.26,-21.17,;15.26,-22.7,;16.59,-20.4,;17.92,-21.17,;19.25,-20.4,;20.58,-21.18,;21.91,-20.41,;21.91,-18.87,;20.57,-18.11,;19.25,-18.88,;23.24,-18.11,;24.57,-18.87,;23.24,-16.56,;15.87,-23.8,;16.31,-25.3,;8.15,-26.34,;9.24,-25.26,;8.61,-20.4,;7.26,-21.18,;7.27,-22.75,;5.91,-20.41,;4.56,-21.19,;3.21,-20.41,;3.2,-18.85,;1.85,-18.08,;.51,-18.86,;.52,-20.43,;1.86,-21.2,)|
Structure:
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