Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM14575
Substrate
BDBM12678
Meas. Tech.
TF-VIIa Assay
IC50
300±n/a nM
Citation
Parlow, JJ; Case, BL; Dice, TA; Fenton, RL; Hayes, MJ; Jones, DE; Neumann, WL; Wood, RS; Lachance, RM; Girard, TJ; Nicholson, NS; Clare, M; Stegeman, RA; Stevens, AM; Stallings, WC; Kurumbail, RG; South, MS Design, parallel synthesis, and crystal structures of pyrazinone antithrombotics as selective inhibitors of the tissue factor VIIa complex. J Med Chem 46:4050-62 (2003) [PubMed] Article
More Info.:
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:
BDBM14575
Synonyms:
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(2-methylphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide | Pyrazinone Analog 31j
Type:
Small organic molecule
Emp. Form.:
C29H29ClN6O2
Mol. Mass.:
529.033
SMILES:
Cc1ccccc1-c1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(cc1)C(N)=N |(5,2.09,;5,3.63,;6.34,4.4,;6.34,5.94,;5,6.71,;3.67,5.94,;3.67,4.4,;2.34,3.63,;1,4.4,;1,5.94,;-.33,3.63,;-.33,2.09,;-1.67,1.32,;-3,2.09,;-4.33,1.32,;-5.67,2.09,;-5.67,3.63,;-7,4.4,;-8.33,3.63,;-8.33,2.09,;-7,1.32,;1,1.32,;1,-.22,;2.34,2.09,;3.67,1.32,;3.67,-.22,;2.34,-.99,;5,-.99,;6.34,-.22,;7.67,-.99,;9,-.22,;10.34,-.99,;10.34,-2.53,;9,-3.3,;7.67,-2.53,;11.67,-3.3,;13.01,-2.53,;11.67,-4.84,)|
Substrate
Name:
BDBM12678
Synonyms:
(2S)-2-{[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-2-yl]formamido}-5-carbamimidamido-N-(4-nitrophenyl)pentanamide | Chromogenic Substrate S-2238 | D-Phe-Pip-Arg-pNA | H-D-phenylalanyl-L-pipecolyl-L-arginine-p-nitroaniline dihydrochloride | N-(4-nitrophenyl)-N2-{[(2S)-1-D-phenylalanylpiperidin-2-yl]carbonyl}-L-argininamide
Type:
Small organic molecule
Emp. Form.:
C27H36N8O5
Mol. Mass.:
552.6253
SMILES:
N[C@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)Nc1ccc(cc1)[N+]([O-])=O |r|