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Patent code US10442759

Compile Data Set for Download or QSAR
Found 21 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415702
PNG
(US10442759, Compound I-14)
Show SMILES COc1ccc(cc1)C(Oc1ccc(N(CC(O)=O)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12)C(O)=O
Show InChI InChI=1S/C30H29NO8S/c1-18-15-19(2)29(20(3)16-18)40(36,37)31(17-27(32)33)25-13-14-26(24-8-6-5-7-23(24)25)39-28(30(34)35)21-9-11-22(38-4)12-10-21/h5-16,28H,17H2,1-4H3,(H,32,33)(H,34,35)
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n/an/a 81n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415703
PNG
(US10442759, Compound I-15)
Show SMILES CCOc1ccc(cc1)C(Oc1ccc(N(CC(O)=O)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12)C(O)=O
Show InChI InChI=1S/C31H31NO8S/c1-5-39-23-12-10-22(11-13-23)29(31(35)36)40-27-15-14-26(24-8-6-7-9-25(24)27)32(18-28(33)34)41(37,38)30-20(3)16-19(2)17-21(30)4/h6-17,29H,5,18H2,1-4H3,(H,33,34)(H,35,36)
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n/an/a 84n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415704
PNG
(US10442759, Compound I-16)
Show SMILES CC(=O)Nc1ccc(cc1)C(Oc1ccc(N(CC(O)=O)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12)C(O)=O
Show InChI InChI=1S/C31H30N2O8S/c1-18-15-19(2)30(20(3)16-18)42(39,40)33(17-28(35)36)26-13-14-27(25-8-6-5-7-24(25)26)41-29(31(37)38)22-9-11-23(12-10-22)32-21(4)34/h5-16,29H,17H2,1-4H3,(H,32,34)(H,35,36)(H,37,38)
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n/an/a 90n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415707
PNG
(US10442759, Compound I-19)
Show SMILES COc1ccc(cc1)C(Oc1ccc(N(Cc2nn[nH]n2)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12)C(O)=O
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n/an/a 140n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415706
PNG
(US10442759, Compound I-18)
Show SMILES COc1cc(OC)c(c(OC)c1)S(=O)(=O)N(CC(O)=O)c1ccc(OC(C(O)=O)c2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C29H26FNO10S/c1-38-19-14-24(39-2)28(25(15-19)40-3)42(36,37)31(16-26(32)33)22-12-13-23(21-7-5-4-6-20(21)22)41-27(29(34)35)17-8-10-18(30)11-9-17/h4-15,27H,16H2,1-3H3,(H,32,33)(H,34,35)
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n/an/a 310n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415705
PNG
(US10442759, Compound I-17)
Show SMILES COc1cc(OC)c(c(OC)c1)S(=O)(=O)N(CC(O)=O)c1ccc(OC(C(O)=O)c2ccc(OC(C)C)cc2)c2ccccc12
Show InChI InChI=1S/C32H33NO11S/c1-19(2)43-21-12-10-20(11-13-21)30(32(36)37)44-26-15-14-25(23-8-6-7-9-24(23)26)33(18-29(34)35)45(38,39)31-27(41-4)16-22(40-3)17-28(31)42-5/h6-17,19,30H,18H2,1-5H3,(H,34,35)(H,36,37)
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n/an/a 320n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415709
PNG
(Ac-LDEETGEFL-OH | US10442759, Compound Nrf2 9mer ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(O)=O
Show InChI InChI=1S/C48H71N9O20/c1-23(2)18-31(50-26(6)59)44(72)55-33(21-39(67)68)46(74)53-29(13-16-37(63)64)42(70)52-30(14-17-38(65)66)43(71)57-40(25(5)58)47(75)49-22-35(60)51-28(12-15-36(61)62)41(69)54-32(20-27-10-8-7-9-11-27)45(73)56-34(48(76)77)19-24(3)4/h7-11,23-25,28-34,40,58H,12-22H2,1-6H3,(H,49,75)(H,50,59)(H,51,60)(H,52,70)(H,53,74)(H,54,69)(H,55,72)(H,56,73)(H,57,71)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,76,77)/t25-,28+,29+,30+,31+,32+,33+,34+,40+/m1/s1
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n/an/a 330n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415691
PNG
(US10442759, Compound I-3)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N(CC(O)=O)c1ccc(OC(C(O)=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C29H27NO7S/c1-18-15-19(2)28(20(3)16-18)38(35,36)30(17-26(31)32)24-13-14-25(23-12-8-7-11-22(23)24)37-27(29(33)34)21-9-5-4-6-10-21/h4-16,27H,17H2,1-3H3,(H,31,32)(H,33,34)
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n/an/a 580n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415694
PNG
(US10442759, Compound I-6)
Show SMILES COc1cc(OC)c(c(OC)c1)S(=O)(=O)N(CC(O)=O)c1ccc(OC(C(O)=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C29H27NO10S/c1-37-19-15-24(38-2)28(25(16-19)39-3)41(35,36)30(17-26(31)32)22-13-14-23(21-12-8-7-11-20(21)22)40-27(29(33)34)18-9-5-4-6-10-18/h4-16,27H,17H2,1-3H3,(H,31,32)(H,33,34)
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n/an/a 640n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415708
PNG
(US10442759, Compound I-20)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N(CC(O)=O)c1ccc(OC(CC(O)=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C30H29NO7S/c1-19-15-20(2)30(21(3)16-19)39(36,37)31(18-29(34)35)25-13-14-26(24-12-8-7-11-23(24)25)38-27(17-28(32)33)22-9-5-4-6-10-22/h4-16,27H,17-18H2,1-3H3,(H,32,33)(H,34,35)
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n/an/a 830n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415700
PNG
(US10442759, Compound I-12)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N(Cc1nn[nH]n1)c1ccc(OC(C(O)=O)c2ccccc2)c2ccccc12
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n/an/a 830n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415701
PNG
(US10442759, Compound I-13)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N(CC(=O)NO)c1ccc(OC(C(O)=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C29H28N2O7S/c1-18-15-19(2)28(20(3)16-18)39(36,37)31(17-26(32)30-35)24-13-14-25(23-12-8-7-11-22(23)24)38-27(29(33)34)21-9-5-4-6-10-21/h4-16,27,35H,17H2,1-3H3,(H,30,32)(H,33,34)
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n/an/a 980n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415692
PNG
(US10442759, Compound I-4)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(OC(C(O)=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C30H29NO7S/c1-30(2,3)21-13-15-22(16-14-21)39(36,37)31(19-27(32)33)25-17-18-26(24-12-8-7-11-23(24)25)38-28(29(34)35)20-9-5-4-6-10-20/h4-18,28H,19H2,1-3H3,(H,32,33)(H,34,35)
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n/an/a 980n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415602
PNG
(US10442759, Compound I-2)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N(CC(N)=O)c1ccc(OC(C(O)=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C29H28N2O6S/c1-18-15-19(2)28(20(3)16-18)38(35,36)31(17-26(30)32)24-13-14-25(23-12-8-7-11-22(23)24)37-27(29(33)34)21-9-5-4-6-10-21/h4-16,27H,17H2,1-3H3,(H2,30,32)(H,33,34)
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n/an/a 1.32E+3n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415567
PNG
(US10442759, Compound I-1)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(OC(C(O)=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H23NO8S/c1-35-19-11-13-20(14-12-19)37(33,34)28(17-25(29)30)23-15-16-24(22-10-6-5-9-21(22)23)36-26(27(31)32)18-7-3-2-4-8-18/h2-16,26H,17H2,1H3,(H,29,30)(H,31,32)
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n/an/a 2.28E+3n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415693
PNG
(US10442759, Compound I-5)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N(CC(O)=O)c1ccc(OC(C(O)=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C28H25NO9S/c1-36-24-14-12-19(16-25(24)37-2)39(34,35)29(17-26(30)31)22-13-15-23(21-11-7-6-10-20(21)22)38-27(28(32)33)18-8-4-3-5-9-18/h3-16,27H,17H2,1-2H3,(H,30,31)(H,32,33)
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n/an/a 2.30E+3n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415699
PNG
(US10442759, Compound I-11)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc1ccc(OC(C(O)=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H25NO5S/c1-17-15-18(2)26(19(3)16-17)34(31,32)28-23-13-14-24(22-12-8-7-11-21(22)23)33-25(27(29)30)20-9-5-4-6-10-20/h4-16,25,28H,1-3H3,(H,29,30)
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n/an/a 2.43E+3n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415696
PNG
(US10442759, Compound I-8)
Show SMILES OC(=O)CN(c1ccc(OC(C(O)=O)c2ccccc2)c2ccccc12)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C26H20N2O9S/c29-24(30)16-27(38(35,36)19-12-10-18(11-13-19)28(33)34)22-14-15-23(21-9-5-4-8-20(21)22)37-25(26(31)32)17-6-2-1-3-7-17/h1-15,25H,16H2,(H,29,30)(H,31,32)
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n/an/a 4.79E+3n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415697
PNG
(US10442759, Compound I-9)
Show SMILES OC(=O)CN(c1ccc(OC(C(O)=O)c2ccccc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C26H20FNO7S/c27-18-10-12-19(13-11-18)36(33,34)28(16-24(29)30)22-14-15-23(21-9-5-4-8-20(21)22)35-25(26(31)32)17-6-2-1-3-7-17/h1-15,25H,16H2,(H,29,30)(H,31,32)
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n/an/a 5.16E+3n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415695
PNG
(US10442759, Compound I-7)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(OC(C(O)=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C28H24N2O8S/c1-18(31)29-20-11-13-21(14-12-20)39(36,37)30(17-26(32)33)24-15-16-25(23-10-6-5-9-22(23)24)38-27(28(34)35)19-7-3-2-4-8-19/h2-16,27H,17H2,1H3,(H,29,31)(H,32,33)(H,34,35)
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n/an/a 5.23E+3n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415698
PNG
(US10442759, Compound I-10)
Show SMILES OC(=O)CN(c1ccc(OC(C(O)=O)c2ccccc2)c2ccccc12)S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H20F3NO7S/c28-27(29,30)18-10-12-19(13-11-18)39(36,37)31(16-24(32)33)22-14-15-23(21-9-5-4-8-20(21)22)38-25(26(34)35)17-6-2-1-3-7-17/h1-15,25H,16H2,(H,32,33)(H,34,35)
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n/an/a 6.66E+3n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%