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Target
Prothrombin
Ligand
BDBM50096630
Substrate
n/a
Meas. Tech.
ChEBML_32965
Ki
3.2±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:
BDBM50096630
Synonyms:
(6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-a]pyrazine-6-carboxylic acid [1-(4-amino-cyclohexyl)-2-oxo-2-thiazol-2-yl-ethyl]-amide | CHEMBL3084832
Type:
Small organic molecule
Emp. Form.:
C26H33N5O5S2
Mol. Mass.:
559.701
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)c1nccs1 |wU:4.23,28.31,1.0,wD:25.27,(5.88,1.89,;5.88,.34,;7.34,.82,;8.24,-.45,;7.34,-1.69,;5.88,-1.2,;4.56,-1.98,;4.56,-3.54,;3.22,-1.2,;3.22,.34,;4.56,1.11,;1.88,1.11,;1.1,-.24,;2.64,2.48,;.54,1.89,;.54,3.43,;-.8,4.21,;-.8,5.79,;.54,6.54,;1.86,5.79,;1.86,4.21,;7.8,-3.17,;6.78,-4.31,;9.31,-3.49,;9.77,-4.98,;8.75,-6.12,;7.24,-5.78,;6.22,-6.92,;6.7,-8.38,;5.68,-9.55,;8.17,-8.73,;9.21,-7.58,;11.26,-5.29,;12.28,-4.16,;11.74,-6.78,;13.13,-7.41,;12.96,-8.97,;11.45,-9.26,;10.7,-7.92,)|
Structure:
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