Target
Prothrombin
Ligand
BDBM50004744
Substrate
n/a
Meas. Tech.
ChEBML_208343
Ki
0.140000±n/a nM
Citation
 DiMaio, JGibbs, BLefebvre, JKonishi, YMunn, DYue, SYHornberger, 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:
BDBM50004744
Synonyms:
CHEMBL2370453 | Hirudin analogue
Type:
Small organic molecule
Emp. Form.:
C115H162N28O40
Mol. Mass.:
2576.6804
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)CCCCC(=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:132.137,4.4,65.73,49.54,26.34,96.105,17.22,37.38,166.171,81.88,145.149,174.179,wD:107.108,75.79,57.62,8.13,154.158,114.125,136.140,2.2,(23.18,-7.9,;24.72,-8.01,;25.58,-6.74,;24.91,-5.35,;27.12,-6.85,;27.79,-8.23,;26.93,-9.51,;25.39,-9.4,;27.6,-10.89,;29.14,-11.01,;30,-9.73,;31.54,-9.84,;32.21,-11.23,;32.4,-8.57,;26.74,-12.17,;27.41,-13.55,;28.94,-13.67,;26.54,-14.83,;25.01,-14.72,;24.14,-15.99,;22.61,-15.88,;21.94,-14.5,;21.74,-17.16,;27.22,-16.22,;26.35,-17.49,;24.82,-17.38,;27.02,-18.88,;26.16,-20.15,;26.83,-21.54,;25.97,-22.81,;26.64,-24.2,;28.18,-24.31,;29.04,-23.03,;28.37,-21.65,;28.56,-18.99,;29.42,-17.71,;28.75,-16.33,;30.96,-17.82,;31.63,-19.21,;30.77,-20.48,;31.44,-21.87,;29.23,-20.37,;31.82,-16.55,;33.36,-16.66,;34.03,-18.04,;34.22,-15.38,;35.76,-15.49,;36.62,-14.22,;35.95,-12.83,;38.16,-14.33,;38.83,-15.72,;40.37,-15.83,;41.04,-17.21,;41.82,-15.3,;39.02,-13.06,;40.56,-13.17,;41.23,-14.55,;41.42,-11.89,;40.75,-10.51,;41.62,-9.23,;42.92,-8.42,;40.94,-7.85,;42.96,-12,;43.82,-10.73,;43.15,-9.34,;45.36,-10.84,;46.03,-12.22,;47.57,-12.34,;48.38,-13.64,;49.88,-13.27,;49.99,-11.74,;48.56,-11.16,;46.22,-9.56,;47.76,-9.67,;49.12,-10.4,;48.62,-8.4,;47.95,-7.01,;46.42,-6.9,;50.16,-8.51,;51.02,-7.24,;50.35,-5.85,;52.56,-7.35,;53.23,-8.73,;54.77,-8.84,;55.44,-10.23,;54.58,-11.5,;56.98,-10.34,;53.42,-6.07,;54.96,-6.18,;55.63,-7.57,;55.82,-4.91,;57.36,-5.02,;58.22,-3.74,;59.76,-3.86,;60.62,-2.58,;59.95,-1.19,;62.16,-2.69,;62.83,-4.08,;61.97,-5.35,;62.64,-6.74,;64.18,-6.85,;64.85,-8.23,;63.98,-9.51,;66.38,-8.34,;63.02,-1.42,;64.56,-1.53,;65.23,-2.91,;65.42,-.25,;64.9,1.2,;66.12,2.14,;67.39,1.28,;66.96,-.2,;67.91,-1.42,;67.33,-2.84,;69.43,-1.21,;70.01,.22,;71.54,.43,;72.48,-.79,;74.01,-.57,;74.59,.85,;73.64,2.07,;72.12,1.86,;70.38,-2.42,;71.9,-2.21,;72.85,-3.43,;73.21,-1.4,;27.98,-5.57,;29.52,-5.68,;27.31,-4.19,;25.8,-3.92,;25.58,-2.39,;26.97,-1.72,;28.04,-2.83,;29.56,-2.62,;30.51,-3.83,;30.14,-1.19,;31.67,-.98,;32.61,-2.2,;32.03,-3.62,;32.98,-4.84,;32.4,-6.27,;34.5,-4.63,;32.25,.45,;31.3,1.66,;33.77,.66,;34.35,2.08,;33.41,3.3,;31.88,3.09,;30.94,4.3,;31.52,5.73,;29.41,4.09,;35.88,2.29,;36.83,1.08,;36.46,3.72,;37.99,3.93,;38.93,2.72,;40.46,2.93,;41.4,1.71,;42.93,1.92,;43.51,3.35,;45.03,3.56,;42.56,4.56,;41.04,4.35,;38.57,5.36,;37.62,6.57,;40.09,5.57,;40.67,7,;39.73,8.21,;40.31,9.64,;39.36,10.85,;41.83,9.85,;42.2,7.21,;43.14,5.99,;42.78,8.63,;44.3,8.84,;44.88,10.27,;46.41,10.48,;46.99,11.91,;46.04,13.12,;48.51,12.12,;45.25,7.63,;44.67,6.2,;46.77,7.84,)|
Structure:
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