Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50004745
Substrate
n/a
Meas. Tech.
ChEBML_208343
Ki
0.560000±n/a nM
Citation
 DiMaio, J; Gibbs, B; Lefebvre, J; Konishi, Y; Munn, D; Yue, SY; Hornberger, W Synthesis of a homologous series of ketomethylene arginyl pseudodipeptides and application to low molecular weight hirudin-like thrombin inhibitors. J Med Chem 35:3331-41 (1992) [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:
BDBM50004745
Synonyms:
CHEMBL2370450 | Hirudin analogue
Type:
Small organic molecule
Emp. Form.:
C114H160N28O40
Mol. Mass.:
2562.6538
SMILES:
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O |wU:75.79,57.62,95.104,8.13,153.157,135.139,wD:131.136,4.4,106.107,65.73,49.54,26.34,17.22,37.38,165.170,113.124,81.88,144.148,173.178,2.2,(30.53,-12.45,;32.01,-12.05,;32.41,-10.56,;31.32,-9.47,;33.9,-10.16,;34.29,-8.67,;33.2,-7.58,;31.72,-7.98,;33.6,-6.1,;35.09,-5.7,;35.48,-4.21,;36.97,-3.81,;37.37,-2.32,;38.06,-4.89,;32.51,-5.01,;32.91,-3.52,;34.39,-3.12,;31.82,-2.43,;30.33,-2.83,;29.93,-4.32,;28.44,-4.72,;27.35,-3.63,;28.05,-6.21,;32.21,-.94,;31.12,.14,;29.63,-.26,;31.52,1.63,;30.43,2.72,;30.82,4.21,;32.31,4.61,;32.71,6.09,;31.62,7.18,;30.13,6.78,;29.73,5.29,;33,2.03,;34.1,.94,;33.7,-.54,;35.58,1.34,;35.98,2.83,;34.89,3.92,;33.4,3.52,;35.28,5.41,;36.67,.26,;38.16,.66,;38.56,2.15,;39.25,-.43,;40.74,-.03,;41.83,-1.12,;41.43,-2.6,;43.31,-.72,;43.71,.77,;45.2,1.17,;45.59,2.66,;46.72,.93,;44.4,-1.8,;45.89,-1.4,;46.29,.09,;46.98,-2.49,;46.59,-3.98,;47.68,-5.07,;49.11,-5.62,;47.28,-6.55,;48.47,-2.09,;49.56,-3.18,;49.16,-4.67,;51.05,-2.78,;51.44,-1.29,;52.93,-.89,;54.13,-1.86,;55.42,-1.01,;55.02,.47,;53.48,.55,;52.14,-3.86,;53.62,-3.46,;54.82,-2.49,;54.71,-4.55,;54.32,-6.04,;52.83,-6.44,;56.2,-4.15,;57.29,-5.24,;56.9,-6.73,;58.78,-4.84,;59.18,-3.35,;58.08,-2.26,;58.48,-.77,;59.97,-.37,;57.39,.31,;59.87,-5.92,;61.36,-5.52,;61.75,-4.04,;62.45,-6.61,;63.93,-6.21,;65.02,-7.3,;66.51,-6.9,;66.91,-5.41,;67.6,-7.98,;67.21,-9.47,;68.3,-10.56,;67.9,-12.05,;68.99,-13.14,;68.59,-14.62,;67.11,-15.02,;69.68,-15.71,;69.09,-7.58,;69.49,-6.1,;68.39,-5.01,;70.97,-5.7,;71.52,-4.26,;73.06,-4.34,;73.46,-5.82,;72.17,-6.66,;72.09,-8.2,;70.72,-8.9,;73.38,-9.04,;74.76,-8.34,;76.05,-9.17,;75.97,-10.71,;77.26,-11.55,;78.63,-10.85,;78.71,-9.31,;77.42,-8.47,;73.31,-10.58,;74.6,-11.41,;74.52,-12.95,;76.12,-11.65,;34.99,-11.25,;36.47,-10.85,;34.59,-12.74,;33.15,-13.29,;33.24,-14.83,;34.72,-15.22,;35.56,-13.93,;37.1,-13.85,;37.8,-12.47,;37.94,-15.14,;39.48,-15.06,;40.17,-13.68,;39.33,-12.39,;40.03,-11.02,;39.19,-9.73,;41.57,-10.94,;40.32,-16.35,;39.62,-17.72,;41.86,-16.26,;42.7,-17.55,;42,-18.93,;40.46,-19.01,;39.76,-20.38,;40.6,-21.67,;38.23,-20.47,;44.23,-17.47,;44.93,-16.1,;45.07,-18.76,;46.61,-18.68,;47.31,-17.31,;48.85,-17.22,;49.69,-18.51,;51.23,-18.43,;51.92,-17.06,;53.46,-16.97,;51.08,-15.77,;49.54,-15.85,;47.45,-19.97,;46.76,-21.34,;48.99,-19.89,;49.83,-21.18,;49.13,-22.55,;49.97,-23.84,;49.28,-25.21,;51.51,-23.76,;51.37,-21.09,;52.07,-19.72,;52.21,-22.38,;53.75,-22.3,;54.59,-23.59,;56.13,-23.51,;56.97,-24.8,;56.27,-26.17,;58.5,-24.72,;54.44,-20.93,;53.6,-19.64,;55.98,-20.85,)|
Structure:
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