Reaction Details Report a problem with these data
Target
Lysosomal acid glucosylceramidase
Ligand
BDBM50196535
Substrate
n/a
Meas. Tech.
High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2)
IC50
56.0±5 nM
Citation
 Krainc, D; Silverman, RB; Zheng, J Substituted quinazoline compounds and uses thereof for modulating glucocerebrosidase activity US Patent  US10167270 Publication Date 1/1/2019 
Target
Name:
Lysosomal acid glucosylceramidase
Synonyms:
Acid beta-glucosidase | Alglucerase | Beta-glucocerebrosidase | Beta-glucocerebrosidase (GC) | D-glucosyl-N-acylsphingosine glucohydrolase | GBA | GBA1 | GBA1_HUMAN | GC | GCase | GLUC | Glucocerebrosidase (GBA) | Glucosylceramidase (GBA) | Glucosylceramidase (GCase) | Glucosylceramidase precursor (Beta-glucocerebrosidase) (Acid beta-glucosidase) (D-glucosyl-N-acylsphingosine glucohydrolase) (Alglucerase) (Imiglucerase) | Imiglucerase | beta-glucocerebrosidase (GCase)
Type:
Enzyme
Mol. Mass.:
59724.64
Organism:
Homo sapiens (Human)
Description:
The beta-Glu activity was measured with commercially available beta-glucocerebrosidase (Ceredase) as the enzyme source.
Residue:
536
Sequence:
MEFSSPSREECPKPLSRVSIMAGSLTGLLLLQAVSWASGARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWRRQ
  
Inhibitor
Name:
BDBM50196535
Synonyms:
CHEMBL3948124 | US10167270, Compound 6a
Type:
Small organic molecule
Emp. Form.:
C20H22N4
Mol. Mass.:
318.4155
SMILES:
CC1CCC(CC1)Nc1nc(nc2ccccc12)-c1cccnc1 |(20.3,-13.1,;21.63,-12.33,;21.64,-10.79,;22.96,-10.02,;24.3,-10.78,;24.31,-12.33,;22.97,-13.1,;25.63,-10.01,;25.63,-8.47,;26.96,-7.7,;26.95,-6.15,;25.62,-5.39,;24.29,-6.16,;22.96,-5.4,;21.63,-6.17,;21.63,-7.71,;22.96,-8.48,;24.29,-7.7,;28.28,-5.37,;29.62,-6.14,;30.94,-5.36,;30.94,-3.82,;29.59,-3.06,;28.27,-3.84,)|
Structure:
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