Target
Prothrombin
Ligand
BDBM50004739
Substrate
n/a
Meas. Tech.
ChEBML_208343
Ki
0.370000±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:
BDBM50004739
Synonyms:
CHEMBL2370455 | Hirudin analogue
Type:
Small organic molecule
Emp. Form.:
C113H158N28O40
Mol. Mass.:
2548.6272
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)CCC(=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:130.135,4.4,105.106,65.73,49.54,26.34,94.103,17.22,37.38,112.123,81.88,143.147,172.177,wD:75.79,57.62,8.13,152.156,164.169,134.138,2.2,(23.16,-12.23,;24.7,-12.29,;25.52,-10.99,;24.81,-9.62,;27.06,-11.05,;27.78,-12.41,;26.96,-13.71,;25.42,-13.65,;27.68,-15.07,;29.22,-15.13,;30.04,-13.83,;31.58,-13.89,;32.29,-15.25,;32.4,-12.59,;26.86,-16.38,;27.57,-17.74,;29.11,-17.8,;26.75,-19.04,;25.22,-18.98,;24.39,-20.29,;22.86,-20.23,;22.14,-18.86,;22.03,-21.53,;27.47,-20.4,;26.65,-21.71,;25.11,-21.65,;27.37,-23.07,;26.55,-24.37,;27.27,-25.74,;28.81,-25.79,;29.52,-27.16,;28.7,-28.46,;27.16,-28.4,;26.45,-27.04,;28.91,-23.13,;29.73,-21.83,;29.01,-20.46,;31.27,-21.89,;31.99,-23.25,;31.17,-24.55,;31.88,-25.91,;29.63,-24.49,;32.09,-20.58,;33.63,-20.64,;34.35,-22,;34.45,-19.34,;35.99,-19.4,;36.81,-18.09,;36.09,-16.73,;38.35,-18.15,;39.07,-19.52,;40.6,-19.58,;42.03,-19,;41.32,-20.94,;39.17,-16.85,;40.71,-16.91,;41.42,-18.27,;41.53,-15.61,;40.81,-14.24,;41.63,-12.94,;40.91,-11.58,;42.91,-12.08,;43.07,-15.67,;43.89,-14.36,;43.17,-13,;45.43,-14.42,;46.14,-15.78,;47.68,-15.84,;48.54,-17.12,;50.02,-16.7,;50.08,-15.17,;48.64,-14.63,;46.25,-13.12,;47.79,-13.18,;49.17,-13.86,;48.61,-11.88,;47.89,-10.51,;46.35,-10.45,;50.14,-11.93,;50.97,-10.63,;50.25,-9.27,;52.5,-10.69,;53.22,-12.05,;54.76,-12.11,;55.48,-13.47,;54.66,-14.78,;57.02,-13.53,;53.33,-9.39,;54.86,-9.45,;55.58,-10.81,;55.68,-8.14,;57.22,-8.2,;58.04,-6.9,;57.33,-5.54,;59.58,-6.96,;60.3,-8.32,;59.48,-9.62,;60.2,-10.99,;61.74,-11.05,;62.46,-12.41,;61.63,-13.71,;63.99,-12.47,;60.4,-5.66,;61.94,-5.72,;62.66,-7.08,;62.76,-4.41,;64.3,-4.31,;64.68,-2.82,;63.37,-2,;62.19,-2.98,;60.7,-2.6,;59.63,-3.71,;60.28,-1.12,;61.35,-.02,;60.93,1.46,;59.44,1.84,;59.02,3.32,;60.1,4.43,;61.59,4.05,;62.01,2.57,;58.79,-.74,;58.37,.74,;56.87,1.11,;58.59,2.26,;27.88,-9.74,;29.42,-9.8,;27.16,-8.38,;25.64,-8.16,;25.38,-6.64,;26.74,-5.93,;27.84,-7,;29.36,-6.74,;30.35,-7.92,;29.89,-5.29,;31.41,-5.03,;32.4,-6.21,;31.87,-7.66,;32.85,-8.84,;34.37,-8.58,;32.32,-10.29,;31.94,-3.58,;30.96,-2.4,;33.46,-3.32,;33.99,-1.88,;33.01,-.69,;31.49,-.96,;30.5,.23,;31.04,1.67,;28.99,-.03,;35.51,-1.62,;36.5,-2.8,;36.04,-.17,;37.56,.09,;38.55,-1.09,;40.06,-.83,;41.05,-2.01,;42.57,-1.75,;43.1,-.31,;44.62,-.04,;42.11,.88,;40.59,.62,;38.09,1.54,;37.11,2.72,;39.61,1.8,;40.14,3.24,;41.66,3.51,;42.64,2.32,;44.16,2.59,;43.06,.84,;39.16,4.43,;37.64,4.17,;39.69,5.87,;41.2,6.13,;41.74,7.58,;43.25,7.84,;43.79,9.29,;45.3,9.55,;42.8,10.47,;42.19,4.95,;42.61,3.47,;43.71,5.21,)|
Structure:
Search PDB for entries with ligand similarity: