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Patent code US10201546

Compile Data Set for Download or QSAR

Found 769 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/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339406
PNG
(US10201546, Example 245a)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CCC(F)(F)F)C(O)(c1cncn1C)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H20Cl2F3N3O2/c1-32-13-30-12-20(32)24(33,14-3-6-16(25)7-4-14)15-5-8-19-18(11-15)21(26)17(22(31-19)34-2)9-10-23(27,28)29/h3-8,11-13,33H,9-10H2,1-2H3
PDB

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US Patent
n/an/an/a 28n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339409
PNG
(US10201546, Example 248*%)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC(F)(F)F)C(O)(c1cnc(C)n1C)c1c(C)nn(C)c1C
Show InChI InChI=1S/C24H25ClF3N5O3/c1-12-19(13(2)33(5)31-12)24(34,18-10-29-14(3)32(18)4)15-7-8-17-16(9-15)20(25)21(22(30-17)35-6)36-11-23(26,27)28/h7-10,34H,11H2,1-6H3
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n/an/an/a 0.460n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339031
PNG
(US10201546, Example 4b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC1CCOCC1)[C@](O)(C1CCN(CC1)C(C)=O)c1ccccc1
Show InChI InChI=1S/C30H35ClN2O4/c1-20(34)33-14-10-23(11-15-33)30(35,22-6-4-3-5-7-22)24-8-9-27-25(19-24)28(31)26(29(32-27)36-2)18-21-12-16-37-17-13-21/h3-9,19,21,23,35H,10-18H2,1-2H3/t30-/m1/s1
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n/an/an/a 9n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339033
PNG
(US10201546, Example 5a)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC1CCOCC1)C(O)(C1CCN(CC1)C(C)=O)c1cncn1C
Show InChI InChI=1S/C28H35ClN4O4/c1-18(34)33-10-6-20(7-11-33)28(35,25-16-30-17-32(25)2)21-4-5-24-22(15-21)26(29)23(27(31-24)36-3)14-19-8-12-37-13-9-19/h4-5,15-17,19-20,35H,6-14H2,1-3H3
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n/an/an/a 250n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339044
PNG
(US10201546, Example 10)
Show SMILES COc1cc2cc(ccc2nc1-c1ccccc1)C(O)(c1cnnn1C)c1sc(C)nc1C
Show InChI InChI=1S/C25H23N5O2S/c1-15-24(33-16(2)27-15)25(31,22-14-26-29-30(22)3)19-10-11-20-18(12-19)13-21(32-4)23(28-20)17-8-6-5-7-9-17/h5-14,31H,1-4H3
PDB

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n/an/a 6.00E+3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339051
PNG
(US10201546, Example 13a)
Show SMILES COc1nc2ccc(cc2c(Cl)c1C)C(O)(c1cnnn1C)c1sc(C)nc1C
Show InChI InChI=1S/C20H20ClN5O2S/c1-10-17(21)14-8-13(6-7-15(14)24-19(10)28-5)20(27,16-9-22-25-26(16)4)18-11(2)23-12(3)29-18/h6-9,27H,1-5H3
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n/an/an/a 25n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339052
PNG
(US10201546, Example 13b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1C)[C@@](O)(c1cnnn1C)c1sc(C)nc1C
Show InChI InChI=1S/C20H20ClN5O2S/c1-10-17(21)14-8-13(6-7-15(14)24-19(10)28-5)20(27,16-9-22-25-26(16)4)18-11(2)23-12(3)29-18/h6-9,27H,1-5H3/t20-/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339055
PNG
(US10201546, Example 14b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC1CC1)[C@](O)(c1cnnn1C)c1ccc(C)nc1C
Show InChI InChI=1S/C25H26ClN5O2/c1-14-5-9-20(15(2)28-14)25(32,22-13-27-30-31(22)3)17-8-10-21-18(12-17)23(26)19(11-16-6-7-16)24(29-21)33-4/h5,8-10,12-13,16,32H,6-7,11H2,1-4H3/t25-/m1/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339066
PNG
(US10201546, Example 21)
Show SMILES Cc1c(Cl)nc2ccc(cc2c1Cl)C(O)(c1cccnc1)c1cccc(Cl)c1
Show InChI InChI=1S/C22H15Cl3N2O/c1-13-20(24)18-11-15(7-8-19(18)27-21(13)25)22(28,16-5-3-9-26-12-16)14-4-2-6-17(23)10-14/h2-12,28H,1H3
PDB

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n/an/an/a 1.10E+3n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339070
PNG
(US10201546, Example 25)
Show SMILES Cc1c(Cl)c2cc(ccc2nc1-c1ccc2cnn(C)c2c1)C(O)(c1cccnc1)c1cccc(Cl)c1
Show InChI InChI=1S/C30H22Cl2N4O/c1-18-28(32)25-15-22(30(37,23-6-4-12-33-17-23)21-5-3-7-24(31)14-21)10-11-26(25)35-29(18)19-8-9-20-16-34-36(2)27(20)13-19/h3-17,37H,1-2H3
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n/an/an/a 7.40E+3n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339071
PNG
(US10201546, Example 26)
Show SMILES CC(C)(C)c1c(Cl)nc2ccc(cc2c1Cl)C(O)(c1cccnc1)c1cccc(Cl)c1
Show InChI InChI=1S/C25H21Cl3N2O/c1-24(2,3)21-22(27)19-13-16(9-10-20(19)30-23(21)28)25(31,17-7-5-11-29-14-17)15-6-4-8-18(26)12-15/h4-14,31H,1-3H3
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n/an/an/a 480n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339073
PNG
(US10201546, Example 28)
Show SMILES CC(C)(C)c1c(nc2ccc(cc2c1-c1ccco1)C(O)(c1cccnc1)c1cccc(Cl)c1)-c1ccco1
Show InChI InChI=1S/C33H27ClN2O3/c1-32(2,3)30-29(27-11-6-16-38-27)25-19-22(13-14-26(25)36-31(30)28-12-7-17-39-28)33(37,23-9-5-15-35-20-23)21-8-4-10-24(34)18-21/h4-20,37H,1-3H3
PDB

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n/an/a 6.00E+3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339079
PNG
(US10201546, Example 34a | US10201546, Example 34b ...)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC1CCCO1)C(O)(c1cnc(C)n1C)c1cnc(C)n1C
Show InChI InChI=1S/C26H30ClN5O4/c1-15-28-12-21(31(15)3)26(33,22-13-29-16(2)32(22)4)17-8-9-20-19(11-17)23(27)24(25(30-20)34-5)36-14-18-7-6-10-35-18/h8-9,11-13,18,33H,6-7,10,14H2,1-5H3
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Janssen Pharmaceutica NV

US Patent


Assay Description
A reporter assay was used to test functional activity of RORγt modulatory compounds on transcriptional activation driven by the RORγt LBD. ...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339082
PNG
(US10201546, Example 35)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OC)C(O)(c1cnc(C)n1C)c1cnc(C)n1C
Show InChI InChI=1S/C22H24ClN5O3/c1-12-24-10-17(27(12)3)22(29,18-11-25-13(2)28(18)4)14-7-8-16-15(9-14)19(23)20(30-5)21(26-16)31-6/h7-11,29H,1-6H3
PDB

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n/an/a 1.80E+3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339083
PNG
(US10201546, Example 36a)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC1(C)COC1)C(O)(c1cnnn1C)c1ccc(C)nc1C
Show InChI InChI=1S/C26H28ClN5O4/c1-15-6-8-19(16(2)29-15)26(33,21-11-28-31-32(21)4)17-7-9-20-18(10-17)22(27)23(24(30-20)34-5)36-14-25(3)12-35-13-25/h6-11,33H,12-14H2,1-5H3
PDB

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n/an/a 560n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339085
PNG
(US10201546, Example 36c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC1(C)COC1)[C@](O)(c1cnnn1C)c1ccc(C)nc1C
Show InChI InChI=1S/C26H28ClN5O4/c1-15-6-8-19(16(2)29-15)26(33,21-11-28-31-32(21)4)17-7-9-20-18(10-17)22(27)23(24(30-20)34-5)36-14-25(3)12-35-13-25/h6-11,33H,12-14H2,1-5H3/t26-/m1/s1
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n/an/an/a 26n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339095
PNG
(US10201546, Example 43)
Show SMILES CC(C)Oc1c(Cl)nc2ccc(cc2c1Cl)C(O)(c1cnnn1C)c1sc(C)nc1C
Show InChI InChI=1S/C21H21Cl2N5O2S/c1-10(2)30-18-17(22)14-8-13(6-7-15(14)26-20(18)23)21(29,16-9-24-27-28(16)5)19-11(3)25-12(4)31-19/h6-10,29H,1-5H3
PDB

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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339096
PNG
(US10201546, Example 44)
Show SMILES CC(C)Oc1c(Cl)nc2ccc(cc2c1Cl)C(O)(C1CCN(CC1)C(C)=O)c1ccccc1
Show InChI InChI=1S/C26H28Cl2N2O3/c1-16(2)33-24-23(27)21-15-20(9-10-22(21)29-25(24)28)26(32,18-7-5-4-6-8-18)19-11-13-30(14-12-19)17(3)31/h4-10,15-16,19,32H,11-14H2,1-3H3
PDB

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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339099
PNG
(US10201546, Example 47)
Show SMILES CCOc1c(Cl)nc2ccc(cc2c1Cl)C(O)(c1cncn1C)c1ccc(Cl)nc1
Show InChI InChI=1S/C21H17Cl3N4O2/c1-3-30-19-18(23)14-8-12(4-6-15(14)27-20(19)24)21(29,16-10-25-11-28(16)2)13-5-7-17(22)26-9-13/h4-11,29H,3H2,1-2H3
PDB

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n/an/a 3.00E+3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339101
PNG
(US10201546, Example 49a)
Show SMILES CC(C)Oc1c(Cl)nc2ccc(cc2c1Cl)C(O)(c1cncn1C)c1ccc(Cl)nc1
Show InChI InChI=1S/C22H19Cl3N4O2/c1-12(2)31-20-19(24)15-8-13(4-6-16(15)28-21(20)25)22(30,17-10-26-11-29(17)3)14-5-7-18(23)27-9-14/h4-12,30H,1-3H3
PDB

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n/an/an/a 480n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339103
PNG
(US10201546, Example 49c)
Show SMILES CC(C)Oc1c(Cl)nc2ccc(cc2c1Cl)[C@@](O)(c1cncn1C)c1ccc(Cl)nc1
Show InChI InChI=1S/C22H19Cl3N4O2/c1-12(2)31-20-19(24)15-8-13(4-6-16(15)28-21(20)25)22(30,17-10-26-11-29(17)3)14-5-7-18(23)27-9-14/h4-12,30H,1-3H3/t22-/m0/s1
PDB

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n/an/an/a 2.50E+3n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339105
PNG
(US10201546, Example 50b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC(C)(C)O)[C@](O)(c1cnnn1C)c1ccc(C)nc1C
Show InChI InChI=1S/C25H28ClN5O4/c1-14-7-9-18(15(2)28-14)25(33,20-12-27-30-31(20)5)16-8-10-19-17(11-16)21(26)22(23(29-19)34-6)35-13-24(3,4)32/h7-12,32-33H,13H2,1-6H3/t25-/m1/s1
PDB

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UniChem
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n/an/an/a 6.10E+3n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339107
PNG
(US10201546, Example 51b | US10201546, Example 51c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OC1CCCN(C)C1)C(O)(c1cnc(C)n1C)c1cnc(C)n1C
Show InChI InChI=1S/C27H33ClN6O3/c1-16-29-13-22(33(16)4)27(35,23-14-30-17(2)34(23)5)18-9-10-21-20(12-18)24(28)25(26(31-21)36-6)37-19-8-7-11-32(3)15-19/h9-10,12-14,19,35H,7-8,11,15H2,1-6H3
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Janssen Pharmaceutica NV

US Patent


Assay Description
A reporter assay was used to test functional activity of RORγt modulatory compounds on transcriptional activation driven by the RORγt LBD. ...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339110
PNG
(US10201546, Example 53a | US10201546, Example 53b ...)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC1CCOC1)C(O)(c1cnc(C)n1C)c1cnc(C)n1C
Show InChI InChI=1S/C26H30ClN5O4/c1-15-28-11-21(31(15)3)26(33,22-12-29-16(2)32(22)4)18-6-7-20-19(10-18)23(27)24(25(30-20)34-5)36-14-17-8-9-35-13-17/h6-7,10-12,17,33H,8-9,13-14H2,1-5H3
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339110
PNG
(US10201546, Example 53a | US10201546, Example 53b ...)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC1CCOC1)C(O)(c1cnc(C)n1C)c1cnc(C)n1C
Show InChI InChI=1S/C26H30ClN5O4/c1-15-28-11-21(31(15)3)26(33,22-12-29-16(2)32(22)4)18-6-7-20-19(10-18)23(27)24(25(30-20)34-5)36-14-17-8-9-35-13-17/h6-7,10-12,17,33H,8-9,13-14H2,1-5H3
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Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339117
PNG
(US10201546, Example 56a | US10201546, Example 56b ...)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC1CC1(F)F)C(O)(c1cnc(C)n1C)c1cnc(C)n1C
Show InChI InChI=1S/C25H26ClF2N5O3/c1-13-29-10-19(32(13)3)25(34,20-11-30-14(2)33(20)4)15-6-7-18-17(8-15)21(26)22(23(31-18)35-5)36-12-16-9-24(16,27)28/h6-8,10-11,16,34H,9,12H2,1-5H3
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Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339117
PNG
(US10201546, Example 56a | US10201546, Example 56b ...)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC1CC1(F)F)C(O)(c1cnc(C)n1C)c1cnc(C)n1C
Show InChI InChI=1S/C25H26ClF2N5O3/c1-13-29-10-19(32(13)3)25(34,20-11-30-14(2)33(20)4)15-6-7-18-17(8-15)21(26)22(23(31-18)35-5)36-12-16-9-24(16,27)28/h6-8,10-11,16,34H,9,12H2,1-5H3
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Janssen Pharmaceutica NV

US Patent


Assay Description
A reporter assay was used to test functional activity of RORγt modulatory compounds on transcriptional activation driven by the RORγt LBD. ...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339120
PNG
(US10201546, Example 57a | US10201546, Example 57b ...)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OC(C)C1CC1)C(O)(c1cnc(C)n1C)c1cnc(C)n1C
Show InChI InChI=1S/C26H30ClN5O3/c1-14(17-7-8-17)35-24-23(27)19-11-18(9-10-20(19)30-25(24)34-6)26(33,21-12-28-15(2)31(21)4)22-13-29-16(3)32(22)5/h9-14,17,33H,7-8H2,1-6H3
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Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339123
PNG
(US10201546, Example 58)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCc1cc(C)nn1C)C(O)(c1cnc(C)n1C)c1cnc(C)n1C
Show InChI InChI=1S/C27H30ClN7O3/c1-15-10-19(35(6)32-15)14-38-25-24(28)20-11-18(8-9-21(20)31-26(25)37-7)27(36,22-12-29-16(2)33(22)4)23-13-30-17(3)34(23)5/h8-13,36H,14H2,1-7H3
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Janssen Pharmaceutica NV

US Patent


Assay Description
A reporter assay was used to test functional activity of RORγt modulatory compounds on transcriptional activation driven by the RORγt LBD. ...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339129
PNG
(US10201546, Example 64)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC1CC1)C(O)(c1cnc(C)n1C)c1cnc(C)n1C
Show InChI InChI=1S/C25H28ClN5O3/c1-14-27-11-20(30(14)3)25(32,21-12-28-15(2)31(21)4)17-8-9-19-18(10-17)22(26)23(24(29-19)33-5)34-13-16-6-7-16/h8-12,16,32H,6-7,13H2,1-5H3
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339130
PNG
(US10201546, Example 65b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OC1CCN(C)CC1)[C@](O)(c1cnnn1C)c1ccc(C)nc1C
Show InChI InChI=1S/C27H31ClN6O3/c1-16-6-8-21(17(2)30-16)27(35,23-15-29-32-34(23)4)18-7-9-22-20(14-18)24(28)25(26(31-22)36-5)37-19-10-12-33(3)13-11-19/h6-9,14-15,19,35H,10-13H2,1-5H3/t27-/m1/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339135
PNG
(US10201546, Example 68b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC1CC1)[C@@](O)(c1cnnn1C)c1ccc(C)nc1C
Show InChI InChI=1S/C25H26ClN5O3/c1-14-5-9-19(15(2)28-14)25(32,21-12-27-30-31(21)3)17-8-10-20-18(11-17)22(26)23(24(29-20)33-4)34-13-16-6-7-16/h5,8-12,16,32H,6-7,13H2,1-4H3/t25-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339153
PNG
(US10201546, Example 77b)
Show SMILES CC(C)Oc1c(Cl)c2cc(ccc2nc1N1CCC1)[C@](O)(c1cnnn1C)c1cnc(C)n1C
Show InChI InChI=1S/C24H28ClN7O2/c1-14(2)34-22-21(25)17-11-16(7-8-18(17)28-23(22)32-9-6-10-32)24(33,20-13-27-29-31(20)5)19-12-26-15(3)30(19)4/h7-8,11-14,33H,6,9-10H2,1-5H3/t24-/m1/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339156
PNG
(US10201546, Example 79b)
Show SMILES COCCOc1c(OC)nc2ccc(cc2c1Cl)[C@@](O)(c1cncn1C)c1ccc(nc1)C(F)(F)F
Show InChI InChI=1S/C24H22ClF3N4O4/c1-32-13-29-12-19(32)23(33,15-5-7-18(30-11-15)24(26,27)28)14-4-6-17-16(10-14)20(25)21(22(31-17)35-3)36-9-8-34-2/h4-7,10-13,33H,8-9H2,1-3H3/t23-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339156
PNG
(US10201546, Example 79b)
Show SMILES COCCOc1c(OC)nc2ccc(cc2c1Cl)[C@@](O)(c1cncn1C)c1ccc(nc1)C(F)(F)F
Show InChI InChI=1S/C24H22ClF3N4O4/c1-32-13-29-12-19(32)23(33,15-5-7-18(30-11-15)24(26,27)28)14-4-6-17-16(10-14)20(25)21(22(31-17)35-3)36-9-8-34-2/h4-7,10-13,33H,8-9H2,1-3H3/t23-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339158
PNG
(US10201546, Example 80a)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OC(C)C)C(O)(c1cnnn1C)c1cnc(C)n1C
Show InChI InChI=1S/C22H25ClN6O3/c1-12(2)32-20-19(23)15-9-14(7-8-16(15)26-21(20)31-6)22(30,18-11-25-27-29(18)5)17-10-24-13(3)28(17)4/h7-12,30H,1-6H3
PDB

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Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339165
PNG
(US10201546, Example 82c)
Show SMILES CC(C)Oc1c(Cl)c2cc(ccc2nc1N1CCC1)[C@@](O)(c1cnnn1C)c1sc(C)nc1C
Show InChI InChI=1S/C24H27ClN6O2S/c1-13(2)33-21-20(25)17-11-16(7-8-18(17)28-23(21)31-9-6-10-31)24(32,19-12-26-29-30(19)5)22-14(3)27-15(4)34-22/h7-8,11-13,32H,6,9-10H2,1-5H3/t24-/m1/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339172
PNG
(US10201546, Example 86b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC(F)(F)F)[C@](O)(c1cncn1C)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H18Cl2F3N3O3/c1-31-12-29-10-18(31)23(32,13-3-6-15(24)7-4-13)14-5-8-17-16(9-14)19(25)20(21(30-17)33-2)34-11-22(26,27)28/h3-10,12,32H,11H2,1-2H3/t23-/m0/s1
PDB

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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339177
PNG
(US10201546, Example 88c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC1CC1)[C@@](O)(c1cncn1C)c1ccc(nc1)C(F)(F)F
Show InChI InChI=1S/C25H22ClF3N4O3/c1-33-13-30-11-20(33)24(34,16-6-8-19(31-10-16)25(27,28)29)15-5-7-18-17(9-15)21(26)22(23(32-18)35-2)36-12-14-3-4-14/h5-11,13-14,34H,3-4,12H2,1-2H3/t24-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339177
PNG
(US10201546, Example 88c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC1CC1)[C@@](O)(c1cncn1C)c1ccc(nc1)C(F)(F)F
Show InChI InChI=1S/C25H22ClF3N4O3/c1-33-13-30-11-20(33)24(34,16-6-8-19(31-10-16)25(27,28)29)15-5-7-18-17(9-15)21(26)22(23(32-18)35-2)36-12-14-3-4-14/h5-11,13-14,34H,3-4,12H2,1-2H3/t24-/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339178
PNG
(US10201546, Example 89b)
Show SMILES Cn1cncc1[C@@](O)(c1ccc(nc1)C(F)(F)F)c1ccc2nc(N3CCC3)c(OCC(F)(F)F)c(Cl)c2c1
Show InChI InChI=1S/C25H20ClF6N5O2/c1-36-13-33-11-19(36)24(38,15-4-6-18(34-10-15)25(30,31)32)14-3-5-17-16(9-14)20(26)21(39-12-23(27,28)29)22(35-17)37-7-2-8-37/h3-6,9-11,13,38H,2,7-8,12H2,1H3/t24-/m0/s1
PDB

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Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339179
PNG
(US10201546, Example 89c)
Show SMILES Cn1cncc1[C@](O)(c1ccc(nc1)C(F)(F)F)c1ccc2nc(N3CCC3)c(OCC(F)(F)F)c(Cl)c2c1
Show InChI InChI=1S/C25H20ClF6N5O2/c1-36-13-33-11-19(36)24(38,15-4-6-18(34-10-15)25(30,31)32)14-3-5-17-16(9-14)20(26)21(39-12-23(27,28)29)22(35-17)37-7-2-8-37/h3-6,9-11,13,38H,2,7-8,12H2,1H3/t24-/m1/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339185
PNG
(US10201546, Example 92a)
Show SMILES CCOc1c(OC)nc2ccc(cc2c1Cl)C(O)(c1cncn1C)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21Cl2N3O3/c1-4-31-21-20(25)17-11-15(7-10-18(17)27-22(21)30-3)23(29,19-12-26-13-28(19)2)14-5-8-16(24)9-6-14/h5-13,29H,4H2,1-3H3
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Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339185
PNG
(US10201546, Example 92a)
Show SMILES CCOc1c(OC)nc2ccc(cc2c1Cl)C(O)(c1cncn1C)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21Cl2N3O3/c1-4-31-21-20(25)17-11-15(7-10-18(17)27-22(21)30-3)23(29,19-12-26-13-28(19)2)14-5-8-16(24)9-6-14/h5-13,29H,4H2,1-3H3
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n/an/a 780n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339190
PNG
(US10201546, Example 94b)
Show SMILES CC(C)Oc1c(Cl)c2cc(ccc2nc1N1CCC1)[C@](O)(c1cncn1C)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H26Cl2N4O2/c1-16(2)34-24-23(28)20-13-18(7-10-21(20)30-25(24)32-11-4-12-32)26(33,22-14-29-15-31(22)3)17-5-8-19(27)9-6-17/h5-10,13-16,33H,4,11-12H2,1-3H3/t26-/m0/s1
PDB

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UniChem
US Patent
n/an/a 4.50E+3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339195
PNG
(US10201546, Example 97)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OC)C(O)(c1cncn1C)c1ccc(nc1)C(F)(F)F
Show InChI InChI=1S/C22H18ClF3N4O3/c1-30-11-27-10-17(30)21(31,13-5-7-16(28-9-13)22(24,25)26)12-4-6-15-14(8-12)18(23)19(32-2)20(29-15)33-3/h4-11,31H,1-3H3
PDB

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US Patent
n/an/an/a 750n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339195
PNG
(US10201546, Example 97)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OC)C(O)(c1cncn1C)c1ccc(nc1)C(F)(F)F
Show InChI InChI=1S/C22H18ClF3N4O3/c1-30-11-27-10-17(30)21(31,13-5-7-16(28-9-13)22(24,25)26)12-4-6-15-14(8-12)18(23)19(32-2)20(29-15)33-3/h4-11,31H,1-3H3
PDB

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US Patent
n/an/a 1.60E+3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluorŪ assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339201
PNG
(US10201546, Example 101a)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CN1CCC(CC1)n1cccn1)C(O)(c1cncn1C)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H30Cl2N6O2/c1-36-19-33-17-27(36)30(39,20-4-7-22(31)8-5-20)21-6-9-26-24(16-21)28(32)25(29(35-26)40-2)18-37-14-10-23(11-15-37)38-13-3-12-34-38/h3-9,12-13,16-17,19,23,39H,10-11,14-15,18H2,1-2H3
PDB

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US Patent
n/an/an/a 270n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339206
PNG
(US10201546, Example 102c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CN1CCC(CC1)n1cccn1)[C@](O)(C1CCN(CC1)C(C)=O)c1ccccc1
Show InChI InChI=1S/C33H38ClN5O3/c1-23(40)38-19-11-25(12-20-38)33(41,24-7-4-3-5-8-24)26-9-10-30-28(21-26)31(34)29(32(36-30)42-2)22-37-17-13-27(14-18-37)39-16-6-15-35-39/h3-10,15-16,21,25,27,41H,11-14,17-20,22H2,1-2H3/t33-/m1/s1
PDB

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US Patent
n/an/an/a 240n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339208
PNG
(US10201546, Example 103b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CN1CCC(CC1)C(F)(F)F)[C@](O)(c1cnnn1C)c1ccc(C)nc1C
Show InChI InChI=1S/C28H30ClF3N6O2/c1-16-5-7-22(17(2)34-16)27(39,24-14-33-36-37(24)3)19-6-8-23-20(13-19)25(29)21(26(35-23)40-4)15-38-11-9-18(10-12-38)28(30,31)32/h5-8,13-14,18,39H,9-12,15H2,1-4H3/t27-/m1/s1
PDB

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US Patent
n/an/an/a 510n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
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