Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50118723
Substrate
n/a
Meas. Tech.
ChEMBL_208329 (CHEMBL813561)
Ki
1±n/a nM
Citation
Adang, AE; de Man, AP; Vogel, GM; Grootenhuis, PD; Smit, MJ; Peters, CA; Visser, A; Rewinkel, JB; van Dinther, T; Lucas, H; Kelder, J; van Aelst, S; Meuleman, DG; van Boeckel, CA Unique overlap in the prerequisites for thrombin inhibition and oral bioavailability resulting in potent oral antithrombotics. J Med Chem 45:4419-32 (2002) [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:
Human
Description:
P00734
Residue:
622
Sequence:
MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLERECVEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHVNITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQECSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASAQAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETGDGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE
Inhibitor
Name:
BDBM50118723
Synonyms:
CHEMBL342672 | CYCLOTHEONAMIDE A | N-[14-Benzyl-18-(3-guanidino-propyl)-11-(4-hydroxy-benzyl)-4,8,13,16,17,20-hexaoxo-1,2,3,5,6,7,8,11,12,13,14,15,16,17,18,19,20,20a-octadecahydro-4H-3a,7,12,15,19-pentaaza-cyclopentacyclononadecen-5-yl]-formamide
Type:
Small organic molecule
Emp. Form.:
C36H45N9O8
Mol. Mass.:
731.798
SMILES:
[#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)\[#6]=[#6]\[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6]-1=O)-[#7]-[#6]=O |r,t:24|