Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50289344
Substrate
n/a
Meas. Tech.
ChEMBL_208538 (CHEMBL813632)
Ki
2.1±n/a nM
Citation
 Dominguez, C; Carini, D; Weber, P; Knabb, R; Alexander, R; Kettner, C; Wexler, R S1 heterocyclic thrombin inhibitors Bioorg Med Chem Lett 7:79-84 (1997)    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:
BDBM50289344
Synonyms:
(S)-1-[(R)-2-(Butane-1-sulfonylamino)-3-phenyl-propionyl]-pyrrolidine-2-carboxylic acid [(R)-4-(2-amino-6-chloro-pyrimidin-4-ylamino)-1-((2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0*2,6*]dec-4-yl)-butyl]-amide | CID44380619 | heterocyclic thrombin inhibitor 2
Type:
Small organic molecule
Emp. Form.:
C36H53BClN7O6S
Mol. Mass.:
758.178
SMILES:
CCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)N[C@@H](CCCNc1cc(Cl)nc(N)n1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 |TLB:51:49:46:44,50:49:46:44,THB:40:41:46:44|
Structure:
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