Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM294104
Substrate
n/a
Meas. Tech.
In Vitro Factor Xa and Thrombin Enzyme assay
IC50
>100000±n/a nM
Citation
 Imagawa, A; Kondo, T; Nishiyama, T; Courtney, S; Yarnold, C; Ichihara, O; Flanagan, S Substituted pyrrolidines as factor XIa inhibitors for the treatment thromboembolic diseases US Patent  US10336741 Publication Date 7/2/2019 
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:
BDBM294104
Synonyms:
US10336741, Example 86 | US10882855, Example 86 | US9585881, Example 86 | methyl [4-(2-{(2S,4R)-1-({trans-4-[(1S)-1-aminoethyl]cyclohexyl}carbonyl)-4-[1-(methylsulfonyl)-4-piperidinyl]-2-pyrrolidinyl}-4-chloro-1H-imidazol-5-yl)phenyl]carbamate bis(trifluoroacetate)
Type:
Small organic molecule
Emp. Form.:
C30H43ClN6O5S
Mol. Mass.:
635.218
SMILES:
COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1Cl)[C@@H]1C[C@@H](CN1C(=O)[C@H]1CC[C@@H](CC1)[C@H](C)N)C1CCN(CC1)S(C)(=O)=O |r,wU:17.18,19.36,27.33,wD:24.26,30.35,(10.68,-1.49,;9.59,-.4,;8.1,-.8,;7.7,-2.29,;7.01,.29,;5.52,-.11,;5.13,-1.6,;3.64,-1.99,;2.55,-.91,;2.95,.58,;4.44,.98,;1.06,-1.3,;-.18,-.4,;-1.43,-1.3,;-.95,-2.77,;.59,-2.77,;1.36,-4.1,;-2.76,-.53,;-3.24,.93,;-4.78,.93,;-5.26,-.53,;-4.01,-1.44,;-4.01,-2.98,;-2.68,-3.75,;-5.34,-3.75,;-6.68,-2.98,;-8.01,-3.75,;-8.01,-5.29,;-6.68,-6.06,;-5.34,-5.29,;-9.34,-6.06,;-9.34,-7.6,;-10.68,-5.29,;-5.55,2.26,;-4.78,3.6,;-5.55,4.93,;-7.09,4.93,;-7.86,3.6,;-7.09,2.26,;-7.86,6.27,;-8.63,7.6,;-9.19,5.5,;-6.53,7.04,)|
Structure:
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