Reaction Details Report a problem with these data
Target
Serine protease 1
Ligand
BDBM50096621
Substrate
n/a
Meas. Tech.
ChEBML_212852
Ki
1400±n/a nM
Citation
 Bachand, B; Tarazi, M; St-Denis, Y; Edmunds, JJ; Winocour, PD; Leblond, L; Siddiqui, MA Potent and selective bicyclic lactam inhibitors of thrombin. Part 4: transition state inhibitors. Bioorg Med Chem Lett 11:287-90 (2001) [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:
BDBM50096621
Synonyms:
(6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-a]pyrazine-6-carboxylic acid [1-(4-amino-cyclohexyl)-2-benzothiazol-2-yl-2-oxo-ethyl]-amide | CHEMBL3084829
Type:
Small organic molecule
Emp. Form.:
C30H35N5O5S2
Mol. Mass.:
609.759
SMILES:
[H][C@@]12CC[C@H](N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)C(=O)NC([C@H]1CC[C@H](N)CC1)C(=O)c1nc2ccccc2s1 |wU:4.23,28.31,1.0,wD:25.27,(10.01,.48,;10.01,-1.06,;11.46,-.59,;12.37,-1.84,;11.46,-3.08,;10.01,-2.6,;8.68,-3.37,;8.68,-4.92,;7.33,-2.6,;7.33,-1.06,;8.68,-.29,;6,-.29,;5.23,-1.64,;6.77,1.05,;4.65,.48,;4.64,2.02,;3.3,2.79,;3.3,4.33,;4.64,5.1,;5.97,4.33,;5.97,2.79,;11.95,-4.55,;10.9,-5.68,;13.44,-4.88,;13.91,-6.35,;12.88,-7.47,;11.37,-7.15,;10.34,-8.28,;10.83,-9.74,;9.8,-10.88,;12.3,-10.06,;13.35,-8.94,;15.41,-6.67,;16.43,-5.54,;15.87,-8.14,;17.27,-8.77,;17.11,-10.32,;18.11,-11.49,;17.6,-12.95,;16.08,-13.23,;15.08,-12.06,;15.59,-10.6,;14.85,-9.27,)|
Structure:
Search PDB for entries with ligand similarity: