Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50180535
Substrate
n/a
Meas. Tech.
ChEMBL_344110 (CHEMBL868868)
IC50
>300000±n/a nM
Citation
 Frédérick, R; Charlier, C; Robert, S; Wouters, J; Masereel, B; Pochet, L Investigation of mechanism-based thrombin inhibitors: Implications of a highly conserved water molecule for the binding of coumarins within the S pocket. Bioorg Med Chem Lett 16:2017-21 (2006) [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:
BDBM50180535
Synonyms:
4-aminocyclohexyl 6-(chloromethyl)-2-oxo-2H-chromene-3-carboxylate | CHEMBL377702
Type:
Small organic molecule
Emp. Form.:
C17H18ClNO4
Mol. Mass.:
335.782
SMILES:
NC1CCC(CC1)OC(=O)c1cc2cc(CCl)ccc2oc1=O |(7.49,-28.38,;6.17,-29.17,;6.18,-30.71,;4.86,-31.49,;3.52,-30.73,;3.5,-29.2,;4.82,-28.41,;2.2,-31.51,;.86,-30.75,;.86,-29.21,;-.47,-31.52,;-1.82,-30.74,;-3.15,-31.53,;-4.49,-30.77,;-5.82,-31.54,;-7.15,-30.77,;-7.15,-29.23,;-5.82,-33.08,;-4.49,-33.85,;-3.15,-33.08,;-1.81,-33.85,;-.46,-33.07,;.87,-33.84,)|
Structure:
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