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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))
BDBM339026
PNG
(US10201546, Example 1b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC1CCC(F)(F)CC1)[C@](O)(c1cnnn1C)c1ccc(C)nc1C
Show InChI InChI=1S/C28H30ClF2N5O2/c1-16-5-7-22(17(2)33-16)28(37,24-15-32-35-36(24)3)19-6-8-23-20(14-19)25(29)21(26(34-23)38-4)13-18-9-11-27(30,31)12-10-18/h5-8,14-15,18,37H,9-13H2,1-4H3/t28-/m1/s1
PDB

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US Patent
n/an/an/a 220n/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))
BDBM339029
PNG
(US10201546, Example 3)
Show SMILES Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(CN3CCOCC3)c(Cl)c2c1
Show InChI InChI=1S/C25H23Cl3N4O2/c1-31-15-29-13-22(31)25(33,16-2-5-18(26)6-3-16)17-4-7-21-19(12-17)23(27)20(24(28)30-21)14-32-8-10-34-11-9-32/h2-7,12-13,15,33H,8-11,14H2,1H3
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US Patent
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))
BDBM339405
PNG
(US10201546, Example 244c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CCC(F)(F)F)[C@](O)(c1cncn1C)c1ccnc(c1)C(F)(F)F
Show InChI InChI=1S/C24H19ClF6N4O2/c1-35-12-32-11-19(35)23(36,14-6-8-33-18(10-14)24(29,30)31)13-3-4-17-16(9-13)20(25)15(21(34-17)37-2)5-7-22(26,27)28/h3-4,6,8-12,36H,5,7H2,1-2H3/t23-/m1/s1
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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))
BDBM339030
PNG
(1-(4-((4-Chloro-2-methoxy-3-((tetrahydro-2H-pyran-...)
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
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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))
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))
BDBM339034
PNG
(US10201546, Example 5b)
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/t28-/m0/s1
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n/an/an/a 350n/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))
BDBM339034
PNG
(US10201546, Example 5b)
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/t28-/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))
BDBM339035
PNG
(US10201546, Example 5c)
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/t28-/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))
BDBM339037
PNG
(US10201546, Example 6b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC1CCOCC1)[C@@](O)(C1CCN(CC1)S(C)(=O)=O)c1cncn1C
Show InChI InChI=1S/C27H35ClN4O5S/c1-31-17-29-16-24(31)27(33,19-6-10-32(11-7-19)38(3,34)35)20-4-5-23-21(15-20)25(28)22(26(30-23)36-2)14-18-8-12-37-13-9-18/h4-5,15-19,33H,6-14H2,1-3H3/t27-/m0/s1
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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))
BDBM339037
PNG
(US10201546, Example 6b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC1CCOCC1)[C@@](O)(C1CCN(CC1)S(C)(=O)=O)c1cncn1C
Show InChI InChI=1S/C27H35ClN4O5S/c1-31-17-29-16-24(31)27(33,19-6-10-32(11-7-19)38(3,34)35)20-4-5-23-21(15-20)25(28)22(26(30-23)36-2)14-18-8-12-37-13-9-18/h4-5,15-19,33H,6-14H2,1-3H3/t27-/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))
BDBM339054
PNG
(US10201546, Example 14a)
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
PDB

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n/an/a 23n/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))
BDBM339061
PNG
(US10201546, Example 17b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CN1CCN(CC(F)(F)F)CC1)[C@@](O)(c1cnnn1C)c1cnc(C)n1C
Show InChI InChI=1S/C26H30ClF3N8O2/c1-16-31-12-21(35(16)2)26(39,22-13-32-34-36(22)3)17-5-6-20-18(11-17)23(27)19(24(33-20)40-4)14-37-7-9-38(10-8-37)15-25(28,29)30/h5-6,11-13,39H,7-10,14-15H2,1-4H3/t26-/m0/s1
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))
BDBM339067
PNG
(US10201546, Example 22)
Show SMILES Cc1c(Cl)c2cc(ccc2nc1-c1cncnc1)C(O)(c1cccnc1)c1cccc(Cl)c1
Show InChI InChI=1S/C26H18Cl2N4O/c1-16-24(28)22-11-19(7-8-23(22)32-25(16)17-12-30-15-31-13-17)26(33,20-5-3-9-29-14-20)18-4-2-6-21(27)10-18/h2-15,33H,1H3
PDB

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n/an/an/a 3.10E+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))
BDBM339069
PNG
(US10201546, Example 24)
Show SMILES Cc1c(Cl)c2cc(ccc2nc1-c1ccc2n(C)ncc2c1)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)9-10-26(25)35-29(18)19-8-11-27-20(13-19)16-34-36(27)2/h3-17,37H,1-2H3
PDB

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n/an/an/a 2.00E+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))
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
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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))
BDBM339074
PNG
(US10201546, Example 29)
Show SMILES OC(c1cccnc1)(c1cccc(Cl)c1)c1ccc2nc(Cl)c(C3CCCCC3)c(Cl)c2c1
Show InChI InChI=1S/C27H23Cl3N2O/c28-21-10-4-8-18(14-21)27(33,20-9-5-13-31-16-20)19-11-12-23-22(15-19)25(29)24(26(30)32-23)17-6-2-1-3-7-17/h4-5,8-17,33H,1-3,6-7H2
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))
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
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))
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))
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/a 770n/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))
BDBM339088
PNG
(US10201546, Example 38a)
Show SMILES CC(C)Oc1c(Cl)c2cc(ccc2nc1N1CCC1)C(O)(c1cnnn1C)c1ccc(C)nc1C
Show InChI InChI=1S/C26H29ClN6O2/c1-15(2)35-24-23(27)19-13-18(8-10-21(19)30-25(24)33-11-6-12-33)26(34,22-14-28-31-32(22)5)20-9-7-16(3)29-17(20)4/h7-10,13-15,34H,6,11-12H2,1-5H3
PDB

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n/an/an/a 8.80n/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))
BDBM339098
PNG
(US10201546, Example 46)
Show SMILES CCOc1c(Cl)nc2ccc(cc2c1Cl)C(O)(c1cncn1C)c1ccc(nc1)C(F)(F)F
Show InChI InChI=1S/C22H17Cl2F3N4O2/c1-3-33-19-18(23)14-8-12(4-6-15(14)30-20(19)24)21(32,17-10-28-11-31(17)2)13-5-7-16(29-9-13)22(25,26)27/h4-11,32H,3H2,1-2H3
PDB

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n/an/a 1.70E+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))
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
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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))
BDBM339100
PNG
(US10201546, Example 48)
Show SMILES CC(C)Oc1c(Cl)nc2ccc(cc2c1Cl)C(O)(c1cncn1C)c1ccc(nc1)C(F)(F)F
Show InChI InChI=1S/C23H19Cl2F3N4O2/c1-12(2)34-20-19(24)15-8-13(4-6-16(15)31-21(20)25)22(33,18-10-29-11-32(18)3)14-5-7-17(30-9-14)23(26,27)28/h4-12,33H,1-3H3
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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))
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
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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))
BDBM339102
PNG
(US10201546, Example 49b)
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-/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))
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
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))
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
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))
BDBM339114
PNG
(US10201546, Example 55a | US10201546, Example 55b ...)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC1CCO1)C(O)(c1cnc(C)n1C)c1cnc(C)n1C
Show InChI InChI=1S/C25H28ClN5O4/c1-14-27-11-20(30(14)3)25(32,21-12-28-15(2)31(21)4)16-6-7-19-18(10-16)22(26)23(24(29-19)33-5)35-13-17-8-9-34-17/h6-7,10-12,17,32H,8-9,13H2,1-5H3
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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))
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
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))
BDBM339125
PNG
(US10201546, Example 60)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC1COC1)C(O)(c1cnc(C)n1C)c1cnc(C)n1C
Show InChI InChI=1S/C25H28ClN5O4/c1-14-27-9-20(30(14)3)25(32,21-10-28-15(2)31(21)4)17-6-7-19-18(8-17)22(26)23(24(29-19)33-5)35-13-16-11-34-12-16/h6-10,16,32H,11-13H2,1-5H3
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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))
BDBM339127
PNG
(US10201546, Example 62)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCc1c(C)noc1C)C(O)(c1cnc(C)n1C)c1cnc(C)n1C
Show InChI InChI=1S/C27H29ClN6O4/c1-14-20(15(2)38-32-14)13-37-25-24(28)19-10-18(8-9-21(19)31-26(25)36-7)27(35,22-11-29-16(3)33(22)5)23-12-30-17(4)34(23)6/h8-12,35H,13H2,1-7H3
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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))
BDBM339128
PNG
(US10201546, Example 63)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC1(C)COC1)C(O)(c1cnc(C)n1C)c1cnc(C)n1C
Show InChI InChI=1S/C26H30ClN5O4/c1-15-28-10-20(31(15)4)26(33,21-11-29-16(2)32(21)5)17-7-8-19-18(9-17)22(27)23(24(30-19)34-6)36-14-25(3)12-35-13-25/h7-11,33H,12-14H2,1-6H3
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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))
BDBM339134
PNG
(US10201546, Example 68a)
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
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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))
BDBM339136
PNG
(US10201546, Example 68c)
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-/m1/s1
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))
BDBM339143
PNG
(US10201546, Example 71c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCc1c(C)noc1C)[C@](O)(c1cnnn1C)c1ccc(C)nc1C
Show InChI InChI=1S/C27H27ClN6O4/c1-14-7-9-21(16(3)30-14)27(35,23-12-29-33-34(23)5)18-8-10-22-19(11-18)24(28)25(26(31-22)36-6)37-13-20-15(2)32-38-17(20)4/h7-12,35H,13H2,1-6H3/t27-/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))
BDBM339146
PNG
(US10201546, Example 72c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCC1CC1(F)F)[C@](O)(c1cnnn1C)c1ccc(C)nc1C
Show InChI InChI=1S/C25H24ClF2N5O3/c1-13-5-7-18(14(2)30-13)25(34,20-11-29-32-33(20)3)15-6-8-19-17(9-15)21(26)22(23(31-19)35-4)36-12-16-10-24(16,27)28/h5-9,11,16,34H,10,12H2,1-4H3/t16?,25-/m1/s1
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))
BDBM339149
PNG
(US10201546, Example 74b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCCN(C)C)[C@](O)(c1cnnn1C)c1ccc(C)nc1C
Show InChI InChI=1S/C25H29ClN6O3/c1-15-7-9-19(16(2)28-15)25(33,21-14-27-30-32(21)5)17-8-10-20-18(13-17)22(26)23(24(29-20)34-6)35-12-11-31(3)4/h7-10,13-14,33H,11-12H2,1-6H3/t25-/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))
BDBM339150
PNG
(US10201546, Example 75 | US10201546, Example 76b |...)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCc1ccccc1)C(O)(c1cnc(C)n1C)c1cnc(C)n1C
Show InChI InChI=1S/C28H28ClN5O3/c1-17-30-14-23(33(17)3)28(35,24-15-31-18(2)34(24)4)20-11-12-22-21(13-20)25(29)26(27(32-22)36-5)37-16-19-9-7-6-8-10-19/h6-15,35H,16H2,1-5H3
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))
BDBM339150
PNG
(US10201546, Example 75 | US10201546, Example 76b |...)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OCc1ccccc1)C(O)(c1cnc(C)n1C)c1cnc(C)n1C
Show InChI InChI=1S/C28H28ClN5O3/c1-17-30-14-23(33(17)3)28(35,24-15-31-18(2)34(24)4)20-11-12-22-21(13-20)25(29)26(27(32-22)36-5)37-16-19-9-7-6-8-10-19/h6-15,35H,16H2,1-5H3
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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))
BDBM339157
PNG
(US10201546, Example 79c)
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-/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))
BDBM339159
PNG
(US10201546, Example 80b | US10201546, Example 81b)
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/t22-/m1/s1
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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))
BDBM339160
PNG
(US10201546, Example 80c | US10201546, Example 81c)
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/t22-/m0/s1
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/an/a 6.10n/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))
BDBM339163
PNG
(US10201546, Example 82a)
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
PDB

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UniProtKB/SwissProt

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US Patent
n/an/a 19n/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))
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
PDB

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UniProtKB/SwissProt

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UniChem
US Patent
n/an/an/a 2.10n/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))
BDBM339169
PNG
(US10201546, Example 84c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OC(C)C)[C@](O)(C1CCN(CC1)C(C)=O)c1ccccc1
Show InChI InChI=1S/C27H31ClN2O4/c1-17(2)34-25-24(28)22-16-21(10-11-23(22)29-26(25)33-4)27(32,19-8-6-5-7-9-19)20-12-14-30(15-13-20)18(3)31/h5-11,16-17,20,32H,12-15H2,1-4H3/t27-/m1/s1
PDB

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US Patent
n/an/a 970n/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))
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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UniChem
US Patent
n/an/a 2.00E+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))
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
PDB

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PC cid
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UniChem
US Patent
n/an/a 51n/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))
BDBM339187
PNG
(US10201546, Example 92c)
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/t23-/m0/s1
PDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 640n/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
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