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Compile Data Set for Download or QSAR

Found 3 hits of kd for UniProtKB: P04062   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM313453
PNG
(US10167270, Example 160)
Show 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,)|
Show InChI InChI=1S/C65H72N8O10/c1-72(2)50-22-25-54-58(41-50)83-59-42-51(73(3)4)23-26-55(59)62(54)53-24-19-47(40-57(53)82-43-74)65(77)67-29-31-79-33-35-81-37-36-80-34-32-78-30-27-60(75)66-28-11-5-6-16-61(76)68-48-20-17-44(18-21-48)63-70-56-15-10-9-14-52(56)64(71-63)69-49-38-45-12-7-8-13-46(45)39-49/h7-10,12-15,17-26,40-43,49H,5-6,11,16,27-39H2,1-4H3,(H3-,66,67,68,69,70,71,75,76,77)/p+1
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n/an/an/a 7.10n/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The enzyme in GCase enzyme activity buffer (25 μL/well) was added to a 384-well black plate. The fluorescent probe 3 (25 nL/well, 50 nM final co...


US Patent US10167270 (2019)


BindingDB Entry DOI: 10.7270/Q2862JH8
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM313451
PNG
(US10167270, Example 158)
Show 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,)|
Show InChI InChI=1S/C54H51N7O5/c1-60(2)39-22-25-43-47(31-39)66-48-32-40(61(3)4)23-26-44(48)50(43)41-24-19-36(30-45(41)54(64)65)53(63)55-27-11-5-6-16-49(62)56-37-20-17-33(18-21-37)51-58-46-15-10-9-14-42(46)52(59-51)57-38-28-34-12-7-8-13-35(34)29-38/h7-10,12-15,17-26,30-32,38H,5-6,11,16,27-29H2,1-4H3,(H3-,55,56,57,58,59,62,63,64,65)/p+1
PDB
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US Patent
n/an/an/a 79n/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The enzyme in GCase enzyme activity buffer (25 μL/well) was added to a 384-well black plate. The fluorescent probe 3 (25 nL/well, 50 nM final co...


US Patent US10167270 (2019)


BindingDB Entry DOI: 10.7270/Q2862JH8
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM313452
PNG
(US10167270, Example 159)
Show SMILES CN(C)c1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCCOCCOCC(=O)Nc3ccc(cc3)-c3nc(NC4Cc5ccccc5C4)c4ccccc4n3)c3ccc(cc3oc2c1)=[N+](C)C |(12.67,-5.32,;11.34,-4.55,;10,-5.32,;11.34,-3.01,;10,-2.24,;10,-.7,;11.34,.07,;11.34,1.61,;10,2.38,;8.67,1.61,;7.34,2.38,;7.34,3.92,;8.67,4.69,;10.05,3.95,;11.38,4.72,;12.89,4.4,;11.38,6.26,;6,4.69,;6,6.23,;4.67,3.92,;3.33,4.69,;2,3.92,;.67,4.69,;-.67,3.92,;-2,4.69,;-3.33,3.92,;-4.67,4.69,;-6,3.92,;-6,2.38,;-7.34,4.69,;-8.67,3.92,;-10,4.69,;-11.34,3.92,;-11.34,2.38,;-10,1.61,;-8.67,2.38,;-12.67,1.61,;-12.67,.07,;-14,-.7,;-14,-2.24,;-12.67,-3.01,;-12.67,-4.55,;-11.21,-5.02,;-10.58,-6.43,;-9.05,-6.59,;-8.14,-5.34,;-8.77,-3.94,;-10.3,-3.78,;-11.21,-2.53,;-15.34,.07,;-16.67,-.7,;-18,.07,;-18,1.61,;-16.67,2.38,;-15.34,1.61,;-14,2.38,;12.67,2.38,;12.67,3.92,;14,4.69,;15.34,3.92,;15.34,2.38,;14,1.61,;14,.07,;12.67,-.7,;12.67,-2.24,;16.67,4.69,;18,3.92,;16.67,6.23,)|
Show InChI InChI=1S/C54H51N7O7/c1-60(2)39-18-21-43-47(30-39)68-48-31-40(61(3)4)19-22-44(48)50(43)41-20-15-36(29-45(41)54(64)65)53(63)55-23-24-66-25-26-67-32-49(62)56-37-16-13-33(14-17-37)51-58-46-12-8-7-11-42(46)52(59-51)57-38-27-34-9-5-6-10-35(34)28-38/h5-22,29-31,38H,23-28,32H2,1-4H3,(H3-,55,56,57,58,59,62,63,64,65)/p+1
PDB
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PC cid
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US Patent
n/an/an/a 126n/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The enzyme in GCase enzyme activity buffer (25 μL/well) was added to a 384-well black plate. The fluorescent probe 3 (25 nL/well, 50 nM final co...


US Patent US10167270 (2019)


BindingDB Entry DOI: 10.7270/Q2862JH8
More data for this
Ligand-Target Pair