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Target
Prothrombin
Ligand
BDBM50096624
Substrate
n/a
Meas. Tech.
ChEMBL_32964 (CHEMBL644679)
IC50
0.100000±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:
BDBM50096624
Synonyms:
3-(4-Amino-cyclohexyl)-2-oxo-3-[((6S,8aS)-4-oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-a]pyrazine-6-carbonyl)-amino]-propionic acid butyl ester | CHEMBL3084831
Type:
Small organic molecule
Emp. Form.:
C28H40N4O7S
Mol. Mass.:
576.705
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)OCCCC |wU:4.23,28.31,1.0,wD:25.27,(5.81,1.36,;5.81,-.19,;7.28,.28,;8.19,-.97,;7.28,-2.21,;5.81,-1.74,;4.47,-2.51,;4.47,-4.05,;3.14,-1.74,;3.14,-.19,;4.47,.58,;1.78,.58,;1.01,-.77,;2.56,1.93,;.45,1.35,;.43,2.89,;-.9,3.66,;-.9,5.21,;.43,6,;1.76,5.21,;1.76,3.66,;7.75,-3.68,;6.72,-4.82,;9.24,-4.01,;9.73,-5.48,;8.68,-6.62,;7.19,-6.29,;6.16,-7.42,;6.62,-8.88,;5.6,-10.04,;8.12,-9.22,;9.15,-8.07,;11.23,-5.81,;12.26,-4.68,;11.7,-7.28,;10.55,-8.31,;13.1,-7.91,;13.24,-9.45,;14.64,-10.09,;14.81,-11.63,;16.21,-12.26,)|
Structure:
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