Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM254892
Substrate
BDBM254912
Meas. Tech.
Inhibition Assay
pH
7.4±n/a
Temperature
295.15±n/a K
IC50
0.72±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:
BDBM254892
Synonyms:
US9493472, 15
Type:
Small organic molecule
Emp. Form.:
C24H27ClFN3O5
Mol. Mass.:
491.94
SMILES:
COc1cc(cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OC[C@@H]1CCO |r|
Structure:
Search PDB for entries with ligand similarity:
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:
Search PDB for entries with ligand similarity: