Reaction Details Report a problem with these data
Target
Prothrombin
Ligand
BDBM50107059
Substrate
n/a
Meas. Tech.
ChEBML_225578
Ki
1100±n/a nM
Citation
 Lévesque, S; St-Denis, Y; Bachand, B; Préville, P; Leblond, L; Winocour, PD; Edmunds, JJ; Rubin, JR; Siddiqui, MA Novel bicyclic lactam inhibitors of thrombin: potency and selectivity optimization through P1 residues. Bioorg Med Chem Lett 11:3161-4 (2001) [PubMed]  Article 
Target
Name:
Prothrombin
Synonyms:
Activated blood-coagulation factor II | Activation peptide fragment 1 | Activation peptide fragment 2 | Beta-thrombin | Blood-coagulation factor IIa | Coagulation factor II | E thrombin | F2 | Factor IIa | Fibrinogenase | Gamma-thrombin | Prothrombin | THRB_RAT | Thrombase | Thrombin | Thrombin heavy chain | Thrombin light chain | Thrombin-C | Thrombofort | Tropostasin
Type:
Protein
Mol. Mass.:
70413.05
Organism:
Rattus norvegicus
Description:
P18292
Residue:
617
Sequence:
MLHVRGLGLPGCLALAALASLVHSQHVFLAPQQALSLLQRVRRANSGFLEELRKGNLERECVEEQCSYEEAFEALESPQDTDVFWAKYTVCDSVRKPRETFMDCLEGRCAMDLGLNYHGNVSVTHTGIECQLWRSRYPHRPDINSTTHPGADLKENFCRNPDSSTSGPWCYTTDPTVRREECSIPVCGQEGRTTVKMTPRSRGSKENLSPPLGECLLERGRLYQGNLAVTTLGSPCLAWDSLPTKTLSKYQNFDPEVKLVQNFCRNPDRDEEGAWCFVAQQPGFEYCSLNYCDEAVGEENHDGDESIAGRTTDAEFHTFFDERTFGLGEADCGLRPLFEKKSLTDKTEKELLDSYIDGRIVEGWDAEKGIAPWQVMLFRKSPQELLCGASLISDRWVLTAAHCILYPPWDKNFTENDLLVRIGKHSRTRYERNVEKISMLEKIYIHPRYNWRENLDRDIALLKLKKPVPFSDYIHPVCLPDKQTVTSLLQAGYKGRVTGWGNLRETWTTNINEIQPSVLQVVNLPIVERPVCKASTRIRITDNMFCAGFKVNDTKRGDACEGDSGGPFVMKSPYNHRWYQMGIVSWGEGCDRNGKYGFYTHVFRLKRWMQKVIDQHR
  
Inhibitor
Name:
BDBM50107059
Synonyms:
(6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-a]pyrazine-6-carboxylic acid (4-hydroxyamino-cyclohexylmethyl)-amide | CHEMBL110784
Type:
Small organic molecule
Emp. Form.:
C22H32N4O5S
Mol. Mass.:
464.578
SMILES:
ON[C@H]1CC[C@H](CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)Cc2ccccc2)CC1 |wU:10.9,2.1,wD:13.20,5.5,(12.31,-11.49,;11.82,-10.02,;12.85,-8.87,;12.38,-7.41,;13.41,-6.27,;14.9,-6.57,;15.93,-5.43,;15.44,-3.95,;13.94,-3.65,;12.92,-4.79,;13.45,-2.17,;14.34,-.94,;13.43,.3,;11.98,-.17,;10.65,.6,;9.31,-.17,;9.31,-1.73,;10.65,-2.49,;10.65,-4.03,;11.98,-1.71,;7.98,.58,;8.73,1.92,;7.19,-.75,;6.63,1.36,;5.29,.58,;3.96,1.36,;2.63,.58,;2.63,-.96,;3.98,-1.73,;5.29,-.94,;15.39,-8.04,;14.37,-9.19,)|
Structure:
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