Reaction Details Report a problem with these data
Target
Monoglyceride lipase
Ligand
BDBM38004
Substrate
n/a
Meas. Tech.
In Vitro Competitive Activity-Based Protein Profiling (Human)
Temperature
298.15±n/a K
IC50
5500±n/a nM
Comments
extracted
Citation
 Grice, CA; Buzard, DJ; Shaghafi, MB MAGL inhibitors US Patent  US10093635 Publication Date 10/9/2018 
Target
Name:
Monoglyceride lipase
Synonyms:
HU-K5 | Lysophospholipase homolog | Lysophospholipase-like | MAGL | MGL | MGLL | MGLL_HUMAN
Type:
Hydrolase
Mol. Mass.:
33264.56
Organism:
Homo sapiens (Human)
Description:
Human recombinant MGL (Cayman Chemical, cat# 10008354).
Residue:
303
Sequence:
MPEESSPRRTPQSIPYQDLPHLVNADGQYLFCRYWKPTGTPKALIFVSHGAGEHSGRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVDSMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPESATTFKVLAAKVLNLVLPNLSLGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTATAGTASPP
  
Inhibitor
Name:
BDBM38004
Synonyms:
(1s,3s)-3-(2-((4-(((1,1,1,3,3,3- hexafluoropropan-2- yl)oxy)carbonyl)piperazin-1-yl)methyl)-5- (trifluoromethyl)phenoxy)cyclobutane-1- carboxylic acid | US10093635, Example 44
Type:
Small organic molecule
Emp. Form.:
C21H21F9N2O5
Mol. Mass.:
552.3875
SMILES:
OC(=O)[C@@H]1C[C@@H](C1)Oc1cc(ccc1CN1CCN(CC1)C(=O)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F |r,wU:5.7,3.2,(-9.61,-3.62,;-8.28,-4.39,;-8.28,-5.93,;-6.94,-3.62,;-5.46,-4.02,;-5.06,-2.54,;-6.55,-2.14,;-3.72,-1.77,;-3.72,-.23,;-5.06,.54,;-5.06,2.08,;-3.72,2.85,;-2.39,2.08,;-2.39,.54,;-1.06,-.23,;.28,.54,;1.61,-.23,;2.94,.54,;2.94,2.08,;1.61,2.85,;.28,2.08,;4.28,2.85,;4.28,4.39,;5.61,2.08,;6.94,2.85,;8.28,2.08,;9.61,1.31,;7.51,.75,;9.05,3.42,;6.94,4.39,;8.48,4.39,;5.4,4.39,;6.94,5.93,;-6.39,2.85,;-7.73,2.08,;-6.39,4.39,;-6.39,1.31,)|
Structure:
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