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Target
Prothrombin
Ligand
BDBM50096620
Substrate
n/a
Meas. Tech.
ChEBML_32965
Ki
0.330000±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:
BDBM50096620
Synonyms:
(6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-a]pyrazine-6-carboxylic acid [1-(4-amino-cyclohexyl)-2-methylcarbamoyl-2-oxo-ethyl]-amide | CHEMBL3084827
Type:
Small organic molecule
Emp. Form.:
C25H35N5O6S
Mol. Mass.:
533.64
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)C(=O)NC |wU:4.23,28.31,1.0,wD:25.27,(7.74,2.61,;7.74,1.07,;9.21,1.54,;10.11,.3,;9.21,-.94,;7.74,-.48,;6.41,-1.25,;6.41,-2.79,;5.07,-.48,;5.07,1.07,;6.41,1.84,;3.72,1.84,;2.95,.48,;4.49,3.2,;2.37,2.61,;2.36,4.15,;3.69,4.93,;3.69,6.47,;2.36,7.24,;1.03,6.47,;1.03,4.93,;9.68,-2.42,;8.65,-3.56,;11.18,-2.74,;11.65,-4.22,;10.62,-5.36,;9.12,-5.03,;8.07,-6.16,;8.56,-7.63,;7.53,-8.78,;10.05,-7.96,;11.08,-6.84,;13.15,-4.54,;14.19,-3.42,;13.63,-6.02,;12.49,-7.05,;15.02,-6.65,;16.27,-5.76,)|
Structure:
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