Reaction Details Report a problem with these data
Target
Lysosomal acid glucosylceramidase
Ligand
BDBM313451
Substrate
n/a
Meas. Tech.
High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2)
Kd
79±0 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:
BDBM313451
Synonyms:
US10167270, Example 158
Type:
Small organic molecule
Emp. Form.:
C54H52N7O5
Mol. Mass.:
879.034
SMILES:
CN(C)c1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCCCCCC(=O)Nc3ccc(cc3)-c3nc(NC4Cc5ccccc5C4)c4ccccc4n3)c3ccc(cc3oc2c1)=[N+](C)C |(11.34,-5.32,;10,-4.55,;8.67,-5.32,;10,-3.01,;8.67,-2.24,;8.67,-.7,;10,.07,;10,1.61,;8.67,2.38,;7.34,1.61,;6,2.38,;6,3.92,;7.34,4.69,;8.72,3.95,;10.05,4.72,;10.05,6.26,;11.56,4.4,;4.67,4.69,;4.67,6.23,;3.33,3.92,;2,4.69,;.67,3.92,;-.67,4.69,;-2,3.92,;-3.33,4.69,;-4.67,3.92,;-4.67,2.38,;-6,4.69,;-7.34,3.92,;-8.67,4.69,;-10,3.92,;-10,2.38,;-8.67,1.61,;-7.34,2.38,;-11.34,1.61,;-11.34,.07,;-12.67,-.7,;-12.67,-2.24,;-11.34,-3.01,;-11.34,-4.55,;-9.87,-5.02,;-9.25,-6.43,;-7.71,-6.59,;-6.81,-5.34,;-7.43,-3.94,;-8.97,-3.78,;-9.87,-2.53,;-14,.07,;-15.34,-.7,;-16.67,.07,;-16.67,1.61,;-15.34,2.38,;-14,1.61,;-12.67,2.38,;11.34,2.38,;11.34,3.92,;12.67,4.69,;14,3.92,;14,2.38,;12.67,1.61,;12.67,.07,;11.34,-.7,;11.34,-2.24,;15.34,4.69,;16.67,3.92,;15.34,6.23,)|
Structure:
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