Target
Prothrombin
Ligand
BDBM50056771
Substrate
n/a
Meas. Tech.
ChEMBL_208362 (CHEMBL813672)
Ki
5±n/a nM
Citation
 Feng, DMGardell, SJLewis, SDBock, MGChen, ZFreidinger, RMNaylor-Olsen, AMRamjit, HGWoltmann, RBaskin, EPLynch, JJLucas, RShafer, JADancheck, KBChen, IWMao, SSKrueger, JAHare, TRMulichak, AMVacca, JP Discovery of a novel, selective, and orally bioavailable class of thrombin inhibitors incorporating aminopyridyl moieties at the P1 position. J Med Chem 40:3726-33 (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:
BDBM50056771
Synonyms:
(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
Type:
Small organic molecule
Emp. Form.:
C22H34N4O2
Mol. Mass.:
386.531
SMILES:
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCC(N)CC1 |wU:16.18,21.22,wD:2.1,(5.43,-11.22,;5.29,-9.68,;6.56,-8.79,;6.43,-7.27,;5.03,-6.59,;3.77,-7.5,;2.37,-6.83,;2.25,-5.29,;3.51,-4.42,;4.91,-5.07,;7.95,-9.44,;8.08,-10.98,;9.21,-8.58,;9.21,-7.04,;10.73,-6.57,;11.61,-7.83,;10.67,-9.07,;11.12,-10.54,;10.07,-11.66,;12.62,-10.89,;13.67,-9.77,;13.22,-8.3,;13.39,-6.83,;12.84,-5.45,;13.92,-4.35,;13.15,-3.02,;13.92,-6.01,;14.44,-7.48,)|
Structure:
Search PDB for entries with ligand similarity: