Reaction Details Report a problem with these data
Target
Serine protease 1
Ligand
BDBM50060709
Substrate
n/a
Meas. Tech.
ChEMBL_212860 (CHEMBL817812)
Ki
5000±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:
BDBM50060709
Synonyms:
(S)-1-(3-Phenyl-3-pyridin-2-yl-propionyl)-pyrrolidine-2-carboxylic acid (4-amino-cyclohexylmethyl)-amide; TFA | CHEMBL332870
Type:
Small organic molecule
Emp. Form.:
C26H34N4O2
Mol. Mass.:
434.5738
SMILES:
NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccccn2)CC1 |wU:9.8,(6.95,-10.61,;5.99,-9.43,;5.61,-8.16,;6.25,-6.56,;4.9,-5.8,;3.53,-5.18,;3.37,-3.64,;1.96,-3.02,;.71,-3.93,;1.8,-1.5,;2.95,-.48,;2.31,.93,;.81,.77,;.49,-.74,;-.92,-1.34,;-1.08,-2.88,;-2.16,-.45,;-2.16,1.09,;-.85,1.85,;.49,1.09,;1.83,1.85,;1.83,3.39,;.49,4.16,;-.85,3.39,;-3.51,1.85,;-3.51,3.41,;-4.82,4.18,;-6.16,3.41,;-6.13,1.85,;-4.82,1.11,;5.32,-6.97,;4.68,-8.66,)|
Structure:
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