Target
Prothrombin
Ligand
BDBM50123498
Substrate
n/a
Meas. Tech.
ChEMBL_210607 (CHEMBL816574)
Ki
4.8±n/a nM
Citation
 Burgey, CSRobinson, KALyle, TASanderson, PELewis, SDLucas, BJKrueger, JASingh, RMiller-Stein, CWhite, RBWong, BLyle, EAWilliams, PDCoburn, CADorsey, BDBarrow, JCStranieri, MTHolahan, MASitko, GRCook, JJMcMasters, DRMcDonough, CMSanders, WMWallace, AAClayton, FCBohn, DLeonard, YMDetwiler, TJLynch, JJYan, YChen, ZKuo, LGardell, SJShafer, JAVacca, JP Metabolism-directed optimization of 3-aminopyrazinone acetamide thrombin inhibitors. Development of an orally bioavailable series containing P1 and P3 pyridines. J Med Chem 46:461-73 (2003) [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:
BDBM50123498
Synonyms:
2-[3-(2,2-Difluoro-2-phenyl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-N-(4-methyl-pyridin-2-ylmethyl)-acetamide | CHEMBL142153
Type:
Small organic molecule
Emp. Form.:
C22H23F2N5O2
Mol. Mass.:
427.4471
SMILES:
Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)c1
Structure:
Search PDB for entries with ligand similarity: