Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM254894
Substrate
BDBM254912
Meas. Tech.
Inhibition Assay
pH
7.4±n/a
Temperature
295.15±n/a K
IC50
0.47±n/a nM
Comments
extracted
Citation
 Allerheiligen, S; Buchmüller, A; Engel, K; Gerdes, C; Gericke, KM; Gerisch, M; Heitmeier, S; Hillisch, A; Kinzel, T; Lienau, P; Riedl, B; Röhrig, S; Schmidt, MV; Strassburger, J; Tersteegen, A Substituted benzoxazoles US Patent  US9493472 Publication Date 11/15/2016 
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:
BDBM254894
Synonyms:
US9493472, 16
Type:
Small organic molecule
Emp. Form.:
C26H29ClFN3O5
Mol. Mass.:
517.977
SMILES:
COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OCC1C1CC(O)C1 |(-3.32,5.32,;-1.98,4.55,;-1.98,3.01,;-3.32,2.24,;-3.32,.7,;-1.98,-.07,;-.65,.7,;.82,.23,;1.72,1.47,;3.26,1.47,;4.03,.14,;3.26,-1.19,;4.03,-2.53,;5.57,.14,;6.34,1.47,;7.88,1.47,;8.65,.14,;7.88,-1.19,;8.65,-2.53,;6.34,-1.19,;.82,2.72,;-.65,2.24,;-4.65,-.07,;-4.65,-1.61,;-5.98,.7,;-5.98,2.24,;-7.32,3.01,;-7.32,4.55,;-8.65,2.24,;-8.65,.7,;-7.32,-.07,;-7.32,-1.61,;-8.41,-2.69,;-7.32,-3.78,;-7.32,-5.32,;-6.23,-2.69,)|
Structure:
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Substrate
Name:
BDBM254912
Synonyms:
US9493472, Boc-Asp(OBzl)-Pro-Arg-AMC
Type:
Small organic molecule
Emp. Form.:
C37H47N7O9
Mol. Mass.:
733.8106
SMILES:
[#6]-c1cc(=O)oc2cc(-[#7]-[#6](=O)-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-3-[#6]-[#6]-[#6]-[#7]-3-[#6](=O)-[#6](-[#6]-[#6](=O)-[#8]-[#6]-c3ccccc3)-[#7]-[#6](=O)-[#8]C([#6])([#6])[#6])ccc12
Structure:
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