Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50167027
Substrate
n/a
Meas. Tech.
ChEMBL_304926 (CHEMBL877331)
IC50
>10000±n/a nM
Citation
 Ueno, H; Yokota, K; Hoshi, J; Yasue, K; Hayashi, M; Hase, Y; Uchida, I; Aisaka, K; Katoh, S; Cho, H Synthesis and structure-activity relationships of novel selective factor Xa inhibitors with a tetrahydroisoquinoline ring. J Med Chem 48:3586-604 (2005) [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:
BDBM50167027
Synonyms:
4-(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-yloxymethyl)-4-ethoxycarbonyl-1'-methyl-3,4,5,6-tetrahydro-2H-[1,4']bipyridinyl-1'-ium; chloride | CHEMBL195901
Type:
Small organic molecule
Emp. Form.:
C25H34N5O3
Mol. Mass.:
452.5686
SMILES:
CCOC(=O)C1(COc2ccc3CCN(Cc3c2)C(N)=N)CC[N+](CC1)=c1ccn(C)cc1 |(9.29,-7.58,;10.64,-6.81,;10.65,-5.27,;9.31,-4.49,;7.97,-5.25,;9.33,-2.95,;8,-3.72,;6.65,-2.95,;5.32,-3.73,;5.32,-5.28,;3.98,-6.06,;2.65,-5.28,;1.31,-6.06,;-.02,-5.27,;-.02,-3.73,;1.32,-2.95,;2.65,-3.73,;3.98,-2.95,;-1.35,-2.95,;-2.69,-3.7,;-1.35,-1.4,;10.67,-3.72,;12,-2.95,;12,-1.4,;10.66,-.63,;9.31,-1.41,;13.34,-.63,;13.33,.9,;14.66,1.68,;16,.9,;17.33,1.68,;16,-.64,;14.67,-1.41,)|
Structure:
Search PDB for entries with ligand similarity: