Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50060705
Substrate
n/a
Meas. Tech.
ChEMBL_208549 (CHEMBL814318)
Ki
2±n/a nM
KON
2100 M-1s-1
Citation
 Tucker, TJ; Lumma, WC; Lewis, SD; Gardell, SJ; Lucas, BJ; Sisko, JT; Lynch, JJ; Lyle, EA; Baskin, EP; Woltmann, RF; Appleby, SD; Chen, IW; Dancheck, KB; Naylor-Olsen, AM; Krueger, JA; Cooper, CM; Vacca, JP Synthesis of a series of potent and orally bioavailable thrombin inhibitors that utilize 3,3-disubstituted propionic acid derivatives in the P3 position. J Med Chem 40:3687-93 (1997) [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:
BDBM50060705
Synonyms:
(S)-1-(3,3-Diphenyl-propionyl)-pyrrolidine-2-carboxylic acid (4-amino-cyclohexylmethyl)-amide; TFA | CHEMBL122894
Type:
Small organic molecule
Emp. Form.:
C27H35N3O2
Mol. Mass.:
433.5857
SMILES:
NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccccc2)CC1 |wU:9.8,(18.93,-14,;17.97,-12.81,;16.65,-12.04,;17.27,-10.34,;16.88,-9.19,;15.48,-8.55,;15.31,-7.01,;13.92,-6.4,;12.67,-7.29,;13.76,-4.86,;14.9,-3.83,;14.28,-2.42,;12.75,-2.58,;12.43,-4.09,;11.02,-4.7,;10.86,-6.24,;9.79,-3.8,;9.76,-2.26,;8.44,-1.49,;7.09,-2.26,;5.78,-1.49,;5.78,.05,;7.09,.82,;8.44,.05,;11.1,-1.49,;12.43,-2.26,;13.76,-1.49,;13.76,.05,;12.42,.82,;11.08,.05,;18.2,-9.96,;17.56,-11.56,)|
Structure:
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