Reaction Details Report a problem with these data
Target
Lysosomal acid glucosylceramidase
Ligand
BDBM313453
Substrate
n/a
Meas. Tech.
High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2)
Kd
7.1±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:
BDBM313453
Synonyms:
US10167270, Example 160
Type:
Small organic molecule
Emp. Form.:
C65H73N8O10
Mol. Mass.:
1126.3222
SMILES:
CN(C)c1ccc2c(-c3ccc(cc3OC=O)C(=O)NCCOCCOCCOCCOCCC(=O)NCCCCCC(=O)Nc3ccc(cc3)-c3nc(NC4Cc5ccccc5C4)c4ccccc4n3)c3ccc(cc3oc2c1)=[N+](C)C |(16,7.57,;16,6.03,;17.34,5.26,;14.67,5.26,;13.34,6.03,;12,5.26,;12,3.72,;10.67,2.95,;9.34,3.72,;9.34,5.26,;8,6.03,;6.67,5.26,;6.67,3.72,;8,2.89,;8,1.35,;6.67,.58,;5.33,1.35,;5.33,6.03,;5.33,7.57,;4,5.26,;2.67,6.03,;1.33,5.26,;,6.03,;-1.33,5.26,;-2.67,6.03,;-4,5.26,;-5.33,6.03,;-6.67,5.26,;-8,6.03,;-9.34,5.26,;-10.67,6.03,;-12,5.26,;-13.34,6.03,;-14.67,5.26,;-16,6.03,;-16,7.57,;-17.34,5.26,;-17.34,3.72,;-16,2.95,;-14.67,3.72,;-13.34,2.95,;-12,3.72,;-10.67,2.95,;-10.67,1.41,;-9.34,3.72,;-8,2.95,;-6.67,3.72,;-5.33,2.95,;-5.33,1.41,;-6.67,.64,;-8,1.41,;-4,.64,;-4,-.9,;-2.67,-1.67,;-2.67,-3.21,;-4,-3.98,;-4,-5.52,;-5.47,-6,;-6.09,-7.41,;-7.62,-7.57,;-8.53,-6.32,;-7.9,-4.91,;-6.37,-4.75,;-5.47,-3.51,;-1.33,-.9,;,-1.67,;1.33,-.9,;1.33,.64,;,1.41,;-1.33,.64,;-2.67,1.41,;10.67,1.41,;9.34,.64,;9.34,-.9,;10.67,-1.67,;12,-.9,;12,.64,;13.34,1.41,;13.34,2.95,;14.67,3.72,;10.67,-3.21,;9.34,-3.98,;12,-3.98,)|
Structure:
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