Reaction Details Report a problem with these data
Target
Serine protease 1
Ligand
BDBM50060706
Substrate
n/a
Meas. Tech.
ChEMBL_212860 (CHEMBL817812)
Ki
1700±n/a nM
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:
Serine protease 1
Synonyms:
Alpha-trypsin chain 1 | Alpha-trypsin chain 2 | Beta-trypsin | Cationic trypsinogen | PRSS1 | Serine protease 1 | TRP1 | TRY1 | TRY1_HUMAN | TRYP1 | Thrombin & trypsin | Trypsin | Trypsin I | Trypsin-1
Type:
Enzyme
Mol. Mass.:
26557.80
Organism:
Homo sapiens (Human)
Description:
P07477
Residue:
247
Sequence:
MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVSAGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVINARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKITSNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIKNTIAANS
  
Inhibitor
Name:
BDBM50060706
Synonyms:
(S)-1-(3-Cyclohexyl-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid (4-amino-cyclohexylmethyl)-amide; TFA | CHEMBL408125
Type:
Small organic molecule
Emp. Form.:
C27H41N3O2
Mol. Mass.:
439.6333
SMILES:
NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(C2CCCCC2)c2ccccc2)CC1 |wU:9.8,(12.27,-11.37,;11.3,-10.18,;9.99,-9.41,;10.63,-7.71,;10.21,-6.56,;8.83,-5.91,;8.67,-4.37,;7.26,-3.76,;6.01,-4.66,;7.1,-2.22,;8.26,-1.2,;7.61,.21,;6.11,.05,;5.79,-1.45,;4.37,-2.06,;4.21,-3.6,;3.12,-1.17,;3.12,.37,;4.44,1.14,;4.44,2.68,;5.75,3.45,;7.1,2.68,;7.1,1.14,;5.79,.37,;1.78,1.14,;.43,.37,;-.89,1.14,;-.89,2.68,;.43,3.45,;1.78,2.68,;11.56,-7.33,;10.92,-8.93,)|
Structure:
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