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Target
Prothrombin
Ligand
BDBM50096628
Substrate
n/a
Meas. Tech.
ChEBML_32965
Ki
0.260000±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:
BDBM50096628
Synonyms:
3-(4-Amino-cyclohexyl)-2-oxo-3-[((6S,8aS)-4-oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-a]pyrazine-6-carbonyl)-amino]-thiopropionic acid S-ethyl ester | CHEMBL3084837
Type:
Small organic molecule
Emp. Form.:
C26H36N4O6S2
Mol. Mass.:
564.717
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)SCC |wU:4.23,28.31,1.0,wD:25.27,(5.69,3.15,;5.69,1.59,;7.16,2.07,;8.07,.82,;7.16,-.41,;5.69,.05,;4.36,-.72,;4.36,-2.27,;3.02,.05,;3.02,1.59,;4.36,2.36,;1.67,2.36,;.9,1.02,;2.44,3.72,;.33,3.13,;.31,4.68,;-1.02,5.45,;-1.02,7.01,;.31,7.77,;1.64,7.01,;1.64,5.45,;7.63,-1.89,;6.6,-3.04,;9.13,-2.22,;9.61,-3.69,;8.57,-4.84,;7.07,-4.5,;6.03,-5.63,;6.51,-7.09,;5.48,-8.25,;8,-7.44,;9.03,-6.3,;11.11,-4.02,;12.14,-2.88,;11.58,-5.49,;10.44,-6.52,;12.98,-6.13,;13.12,-7.67,;14.53,-8.3,)|
Structure:
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