Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50004738
Substrate
n/a
Meas. Tech.
ChEBML_208343
Ki
3.8±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:
BDBM50004738
Synonyms:
CHEMBL2370451 | Hirudin analogue
Type:
Small organic molecule
Emp. Form.:
C112H156N28O40
Mol. Mass.:
2534.6006
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)CC(=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:129.134,104.105,75.79,57.62,93.102,8.13,163.168,111.122,142.146,171.176,wD:4.4,65.73,49.54,26.34,17.22,37.38,151.155,81.88,133.137,2.2,(44.24,-11.55,;45.73,-11.18,;46.16,-9.7,;45.09,-8.59,;47.66,-9.33,;48.08,-7.85,;47.02,-6.74,;45.52,-7.11,;47.44,-5.26,;48.94,-4.89,;49.36,-3.41,;50.86,-3.04,;51.29,-1.56,;51.93,-4.15,;46.37,-4.15,;46.8,-2.67,;48.3,-2.3,;45.73,-1.56,;44.24,-1.93,;43.81,-3.41,;42.32,-3.78,;41.25,-2.67,;41.89,-5.26,;46.16,-.08,;45.09,1.03,;43.6,.66,;45.52,2.51,;44.45,3.62,;44.88,5.1,;46.37,5.47,;46.8,6.94,;45.73,8.05,;44.24,7.68,;43.81,6.2,;47.02,2.88,;48.08,1.77,;47.66,.29,;49.58,2.14,;50.01,3.62,;48.94,4.73,;47.44,4.36,;49.36,6.2,;50.65,1.03,;52.14,1.4,;52.57,2.88,;53.21,.29,;54.7,.66,;55.77,-.45,;55.34,-1.93,;57.27,-.08,;57.69,1.4,;59.19,1.77,;59.62,3.25,;60.7,1.5,;58.33,-1.19,;59.83,-.82,;60.26,.66,;60.9,-1.93,;60.47,-3.41,;61.54,-4.52,;61.11,-6,;62.96,-5.1,;62.39,-1.56,;63.46,-2.67,;63.03,-4.15,;64.95,-2.3,;65.38,-.82,;66.88,-.45,;68.05,-1.44,;69.36,-.63,;68.99,.86,;67.46,.97,;66.02,-3.41,;67.52,-3.04,;68.73,-2.1,;68.58,-4.15,;68.16,-5.63,;66.66,-6,;70.08,-3.78,;71.15,-4.89,;70.72,-6.37,;72.64,-4.52,;73.07,-3.04,;72,-1.93,;72.43,-.45,;71.36,.66,;73.92,-.08,;73.71,-5.63,;75.21,-5.26,;75.63,-3.78,;76.27,-6.37,;77.77,-6,;78.2,-4.52,;78.84,-7.11,;78.41,-8.59,;79.48,-9.7,;79.05,-11.18,;80.12,-12.29,;79.69,-13.77,;78.2,-14.14,;80.76,-14.88,;80.33,-6.74,;80.76,-5.26,;79.69,-4.15,;82.25,-4.89,;83.43,-5.88,;84.74,-5.07,;84.37,-3.58,;82.83,-3.47,;82.02,-2.16,;80.48,-2.21,;82.74,-.8,;84.28,-.75,;85.01,.61,;86.55,.66,;87.27,2.02,;86.46,3.33,;84.92,3.28,;84.19,1.92,;81.93,.51,;82.66,1.87,;83.87,2.81,;81.84,3.17,;48.72,-10.44,;48.3,-11.92,;50.22,-10.07,;50.8,-8.64,;52.33,-8.75,;52.7,-10.25,;51.4,-11.06,;51.29,-12.6,;49.9,-13.27,;52.56,-13.46,;52.45,-15,;51.07,-15.67,;49.79,-14.81,;48.41,-15.48,;47.13,-14.62,;48.3,-17.02,;53.73,-15.86,;55.11,-15.19,;53.62,-17.4,;54.89,-18.26,;56.28,-17.59,;56.39,-16.05,;57.77,-15.38,;59.05,-16.24,;57.88,-13.84,;54.78,-19.8,;53.4,-20.47,;56.06,-20.66,;55.95,-22.2,;54.56,-22.87,;54.45,-24.4,;53.07,-25.08,;52.96,-26.61,;54.23,-27.48,;54.12,-29.01,;55.62,-26.8,;55.73,-25.27,;57.22,-23.06,;58.61,-22.39,;57.11,-24.6,;58.39,-25.46,;59.77,-24.79,;61.05,-25.65,;62.43,-24.98,;60.94,-27.19,;58.28,-27,;56.89,-27.67,;59.55,-27.86,;59.44,-29.39,;60.72,-30.26,;60.61,-31.79,;61.88,-32.66,;63.27,-31.99,;61.77,-34.19,;58.06,-30.07,;56.78,-29.2,;57.95,-31.6,)|
Structure:
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