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Target
Prothrombin
Ligand
BDBM50096626
Substrate
n/a
Meas. Tech.
ChEBML_32965
Ki
80±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:
BDBM50096626
Synonyms:
4-{2-(4-Amino-cyclohexyl)-2-[((6S,8aS)-4-oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-a]pyrazine-6-carbonyl)-amino]-acetyl}-5-methyl-thiazole-2-carboxylic acid | CHEMBL3084830
Type:
Small organic molecule
Emp. Form.:
C28H35N5O7S2
Mol. Mass.:
617.737
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)c1nc(C)c(s1)C(O)=O |wU:28.31,wD:4.23,25.27,1.0,(8.67,-.93,;8.83,-2.46,;7.37,-1.98,;6.46,-3.23,;7.37,-4.47,;8.83,-4,;10.17,-4.77,;10.17,-6.31,;11.5,-4,;11.5,-2.46,;10.17,-1.69,;12.83,-1.69,;13.6,-3.02,;12.06,-.35,;14.17,-.92,;14.17,.62,;15.5,1.39,;15.5,2.93,;14.17,3.7,;12.83,2.93,;12.83,1.39,;6.89,-5.94,;7.92,-7.08,;5.39,-6.26,;4.91,-7.72,;5.94,-8.87,;5.46,-10.33,;6.5,-11.48,;8,-11.16,;9.03,-12.3,;8.48,-9.69,;7.45,-8.55,;3.4,-8.04,;2.37,-6.9,;2.93,-9.51,;1.46,-9.98,;1.46,-11.52,;.22,-12.43,;2.93,-12,;3.83,-10.75,;3.4,-13.46,;4.91,-13.78,;2.37,-14.61,)|
Structure:
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