Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50118721
Substrate
n/a
Meas. Tech.
ChEMBL_208329 (CHEMBL813561)
Ki
3.5±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:
BDBM50118721
Synonyms:
(S)-N-((S)-6-amino-1-oxo-1-(thiazol-2-yl)hexan-2-yl)-1-((R)-2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide | 1-(2-Amino-3-cyclohexyl-propionyl)-pyrrolidine-2-carboxylic acid [5-amino-1-(thiazole-2-carbonyl)-pentyl]-amide | CHEMBL336048
Type:
Small organic molecule
Emp. Form.:
C23H37N5O3S
Mol. Mass.:
463.637
SMILES:
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)c1nccs1