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Target
Prothrombin
Ligand
BDBM50096627
Substrate
n/a
Meas. Tech.
ChEBML_32965
Ki
5±n/a nM
Citation
 Bachand, B; Tarazi, M; St-Denis, Y; Edmunds, JJ; Winocour, PD; Leblond, L; Siddiqui, MA Potent and selective bicyclic lactam inhibitors of thrombin. Part 4: transition state inhibitors. Bioorg Med Chem Lett 11:287-90 (2001) [PubMed]  Article 
Target
Name:
Prothrombin
Synonyms:
Activation peptide fragment 1 | Activation peptide fragment 2 | Coagulation factor II | F2 | Prothrombin precursor | THRB_HUMAN | Thrombin heavy chain | Thrombin light chain
Type:
Protein
Mol. Mass.:
70029.57
Organism:
Homo sapiens (Human)
Description:
P00734
Residue:
622
Sequence:
MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLERECVEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHVNITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQECSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASAQAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETGDGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE
  
Inhibitor
Name:
BDBM50096627
Synonyms:
(6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-a]pyrazine-6-carboxylic acid[1-(4-amino-cyclohexyl)-2-(1-methyl-2H-tetrazol-5-yl)-2-oxo-ethyl]-amide | CHEMBL3084836
Type:
Small organic molecule
Emp. Form.:
C25H34N8O5S
Mol. Mass.:
558.653
SMILES:
[H][C@@]12CC[C@H](N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)C(=O)NC([C@H]1CC[C@H](N)CC1)C(=O)c1nnnn1C |wU:4.23,28.31,1.0,wD:25.27,(8.62,-7.53,;8.78,-6,;7.32,-6.47,;6.41,-5.23,;7.32,-3.98,;8.78,-4.46,;10.12,-3.69,;10.12,-2.15,;11.45,-4.46,;11.45,-6,;10.12,-6.77,;12.78,-6.77,;12.01,-8.1,;13.55,-5.43,;14.12,-7.54,;15.45,-6.77,;16.79,-7.54,;18.12,-6.77,;18.12,-5.23,;16.79,-4.46,;15.45,-5.23,;6.84,-2.52,;7.87,-1.37,;5.34,-2.2,;4.86,-.73,;3.35,-.41,;2.88,1.05,;1.37,1.37,;.34,.23,;-1.17,.55,;.82,-1.24,;2.32,-1.56,;5.89,.41,;7.4,.09,;5.41,1.88,;3.95,2.35,;3.95,3.89,;5.41,4.37,;6.32,3.12,;7.86,3.12,)|
Structure:
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