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Compile Data Set for Download or QSAR

Found 382 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 1760   
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 |r|
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
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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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339027
PNG
(US10201546, Example 1c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC1CCC(F)(F)CC1)[C@@](O)(c1cnnn1C)c1ccc(C)nc1C |r|
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-/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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339028
PNG
(US10201546, Example 2c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC1CCS(=O)(=O)CC1)[C@@](O)(c1cnnn1C)c1ccc(C)nc1C |r|
Show InChI InChI=1S/C27H30ClN5O4S/c1-16-5-7-22(17(2)30-16)27(34,24-15-29-32-33(24)3)19-6-8-23-20(14-19)25(28)21(26(31-23)37-4)13-18-9-11-38(35,36)12-10-18/h5-8,14-15,18,34H,9-13H2,1-4H3/t27-/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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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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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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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
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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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 |r|
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
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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
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
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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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339407
PNG
(US10201546, Example 245b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CCC(F)(F)F)[C@@](O)(c1cncn1C)c1ccc(Cl)cc1 |r|
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/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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339408
PNG
(US10201546, Example 245c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CCC(F)(F)F)[C@](O)(c1cncn1C)c1ccc(Cl)cc1 |r|
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/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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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 |r|
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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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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339032
PNG
(US10201546, Example 4c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC1CCOCC1)[C@@](O)(C1CCN(CC1)C(C)=O)c1ccccc1 |r|
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-/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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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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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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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 |r|
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
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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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 |r|
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
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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339036
PNG
(US10201546, Example 6a)
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
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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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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 |r|
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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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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339038
PNG
(US10201546, Example 6c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC1CCOCC1)[C@](O)(C1CCN(CC1)S(C)(=O)=O)c1cncn1C |r|
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-/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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339039
PNG
(US10201546, Example 7a)
Show SMILES COc1nc2ccc(cc2c(Cl)c1C1CCOCC1)C(O)(C1CCN(CC1)C(C)=O)c1ccccc1
Show InChI InChI=1S/C29H33ClN2O4/c1-19(33)32-14-10-22(11-15-32)29(34,21-6-4-3-5-7-21)23-8-9-25-24(18-23)27(30)26(28(31-25)35-2)20-12-16-36-17-13-20/h3-9,18,20,22,34H,10-17H2,1-2H3
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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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339040
PNG
(US10201546, Example 7b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1C1CCOCC1)[C@](O)(C1CCN(CC1)C(C)=O)c1ccccc1 |r|
Show InChI InChI=1S/C29H33ClN2O4/c1-19(33)32-14-10-22(11-15-32)29(34,21-6-4-3-5-7-21)23-8-9-25-24(18-23)27(30)26(28(31-25)35-2)20-12-16-36-17-13-20/h3-9,18,20,22,34H,10-17H2,1-2H3/t29-/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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339041
PNG
(US10201546, Example 7c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1C1CCOCC1)[C@@](O)(C1CCN(CC1)C(C)=O)c1ccccc1 |r|
Show InChI InChI=1S/C29H33ClN2O4/c1-19(33)32-14-10-22(11-15-32)29(34,21-6-4-3-5-7-21)23-8-9-25-24(18-23)27(30)26(28(31-25)35-2)20-12-16-36-17-13-20/h3-9,18,20,22,34H,10-17H2,1-2H3/t29-/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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339042
PNG
(US10201546, Example 8)
Show SMILES CCOC(=O)c1c(nc2ccc(cc2c1C(F)(F)F)C(O)(c1cccnc1)c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C25H17F6N3O3/c1-2-37-22(35)19-20(24(26,27)28)17-11-14(7-8-18(17)34-21(19)25(29,30)31)23(36,15-5-3-9-32-12-15)16-6-4-10-33-13-16/h3-13,36H,2H2,1H3
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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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339043
PNG
(US10201546, Example 9)
Show SMILES CC(=O)N1CCC(CC1)C(O)(c1cncn1C)c1ccc2nc(c(C(=O)N3CCCCC3)c(c2c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C29H31F6N5O3/c1-17(41)39-12-8-18(9-13-39)27(43,22-15-36-16-38(22)2)19-6-7-21-20(14-19)24(28(30,31)32)23(25(37-21)29(33,34)35)26(42)40-10-4-3-5-11-40/h6-7,14-16,18,43H,3-5,8-13H2,1-2H3
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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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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
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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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339045
PNG
(US10201546, Example 11a)
Show SMILES COc1nc2ccc(cc2c(Cl)c1C)C(O)(C1CCN(CC1)C(C)=O)c1ccccc1
Show InChI InChI=1S/C25H27ClN2O3/c1-16-23(26)21-15-20(9-10-22(21)27-24(16)31-3)25(30,18-7-5-4-6-8-18)19-11-13-28(14-12-19)17(2)29/h4-10,15,19,30H,11-14H2,1-3H3
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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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339046
PNG
(US10201546, Example 11b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1C)[C@@](O)(C1CCN(CC1)C(C)=O)c1ccccc1 |r|
Show InChI InChI=1S/C25H27ClN2O3/c1-16-23(26)21-15-20(9-10-22(21)27-24(16)31-3)25(30,18-7-5-4-6-8-18)19-11-13-28(14-12-19)17(2)29/h4-10,15,19,30H,11-14H2,1-3H3/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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339047
PNG
(US10201546, Example 11c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1C)[C@](O)(C1CCN(CC1)C(C)=O)c1ccccc1 |r|
Show InChI InChI=1S/C25H27ClN2O3/c1-16-23(26)21-15-20(9-10-22(21)27-24(16)31-3)25(30,18-7-5-4-6-8-18)19-11-13-28(14-12-19)17(2)29/h4-10,15,19,30H,11-14H2,1-3H3/t25-/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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339048
PNG
(US10201546, Example 12a)
Show SMILES COc1nc2ccc(cc2c(Cl)c1C)C(O)(c1cnnn1C)c1ccc(C)nc1C
Show InChI InChI=1S/C22H22ClN5O2/c1-12-6-8-17(14(3)25-12)22(29,19-11-24-27-28(19)4)15-7-9-18-16(10-15)20(23)13(2)21(26-18)30-5/h6-11,29H,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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339049
PNG
(US10201546, Example 12b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1C)[C@](O)(c1cnnn1C)c1ccc(C)nc1C |r|
Show InChI InChI=1S/C22H22ClN5O2/c1-12-6-8-17(14(3)25-12)22(29,19-11-24-27-28(19)4)15-7-9-18-16(10-15)20(23)13(2)21(26-18)30-5/h6-11,29H,1-5H3/t22-/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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339050
PNG
(US10201546, Example 12c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1C)[C@@](O)(c1cnnn1C)c1ccc(C)nc1C |r|
Show InChI InChI=1S/C22H22ClN5O2/c1-12-6-8-17(14(3)25-12)22(29,19-11-24-27-28(19)4)15-7-9-18-16(10-15)20(23)13(2)21(26-18)30-5/h6-11,29H,1-5H3/t22-/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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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
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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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 |r|
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
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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339053
PNG
(US10201546, Example 13c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1C)[C@](O)(c1cnnn1C)c1sc(C)nc1C |r|
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-/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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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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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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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 |r|
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
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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339056
PNG
(US10201546, Example 14c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC1CC1)[C@@](O)(c1cnnn1C)c1ccc(C)nc1C |r|
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-/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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339057
PNG
(US10201546, Example 15a)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC1CC1)C(O)(C1CCN(CC1)C(C)=O)c1ccccc1
Show InChI InChI=1S/C28H31ClN2O3/c1-18(32)31-14-12-21(13-15-31)28(33,20-6-4-3-5-7-20)22-10-11-25-23(17-22)26(29)24(16-19-8-9-19)27(30-25)34-2/h3-7,10-11,17,19,21,33H,8-9,12-16H2,1-2H3
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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339058
PNG
(US10201546, Example 15b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC1CC1)[C@@](O)(C1CCN(CC1)C(C)=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H31ClN2O3/c1-18(32)31-14-12-21(13-15-31)28(33,20-6-4-3-5-7-20)22-10-11-25-23(17-22)26(29)24(16-19-8-9-19)27(30-25)34-2/h3-7,10-11,17,19,21,33H,8-9,12-16H2,1-2H3/t28-/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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339059
PNG
(US10201546, Example 15c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC1CC1)[C@](O)(C1CCN(CC1)C(C)=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H31ClN2O3/c1-18(32)31-14-12-21(13-15-31)28(33,20-6-4-3-5-7-20)22-10-11-25-23(17-22)26(29)24(16-19-8-9-19)27(30-25)34-2/h3-7,10-11,17,19,21,33H,8-9,12-16H2,1-2H3/t28-/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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339060
PNG
(US10201546, Example 16 | US10201546, Example 182a)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CN1CCC(O)(CC1)C(F)(F)F)C(O)(c1cncn1C)c1ccnc(c1)C(F)(F)F
Show InChI InChI=1S/C28H26ClF6N5O3/c1-39-15-36-13-22(39)26(42,17-5-8-37-21(12-17)27(30,31)32)16-3-4-20-18(11-16)23(29)19(24(38-20)43-2)14-40-9-6-25(41,7-10-40)28(33,34)35/h3-5,8,11-13,15,41-42H,6-7,9-10,14H2,1-2H3
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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339062
PNG
(US10201546, Example 17c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CN1CCN(CC(F)(F)F)CC1)[C@](O)(c1cnnn1C)c1cnc(C)n1C |r|
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-/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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339063
PNG
(US10201546, Example 18)
Show SMILES COc1nc2ccc(cc2c(Cl)c1C)C(O)(c1cncn1C)c1ccc(nc1)C(F)(F)F
Show InChI InChI=1S/C22H18ClF3N4O2/c1-12-19(23)15-8-13(4-6-16(15)29-20(12)32-3)21(31,18-10-27-11-30(18)2)14-5-7-17(28-9-14)22(24,25)26/h4-11,31H,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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339064
PNG
(US10201546, Example 19)
Show SMILES CC(C)c1c(Cl)nc2ccc(cc2c1Cl)C(O)(c1cccnc1)c1cccc(Cl)c1
Show InChI InChI=1S/C24H19Cl3N2O/c1-14(2)21-22(26)19-12-16(8-9-20(19)29-23(21)27)24(30,17-6-4-10-28-13-17)15-5-3-7-18(25)11-15/h3-14,30H,1-2H3
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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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339065
PNG
(US10201546, Example 20)
Show SMILES CC(C)c1c(Cl)c2cc(ccc2nc1-c1cncnc1)C(O)(c1cccnc1)c1cccc(Cl)c1
Show InChI InChI=1S/C28H22Cl2N4O/c1-17(2)25-26(30)23-12-20(8-9-24(23)34-27(25)18-13-32-16-33-14-18)28(35,21-6-4-10-31-15-21)19-5-3-7-22(29)11-19/h3-17,35H,1-2H3
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n/an/an/a 3.80E+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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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
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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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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
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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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM339068
PNG
(US10201546, Example 23)
Show SMILES CC(C)c1c(Cl)c2cc(ccc2nc1-c1ccsc1)C(O)(c1cccnc1)c1cccc(Cl)c1
Show InChI InChI=1S/C28H22Cl2N2OS/c1-17(2)25-26(30)23-14-20(8-9-24(23)32-27(25)18-10-12-34-16-18)28(33,21-6-4-11-31-15-21)19-5-3-7-22(29)13-19/h3-17,33H,1-2H3
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n/an/an/a 4.30E+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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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
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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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
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)


BindingDB Entry DOI: 10.7270/Q2F47R8C
More data for this
Ligand-Target Pair
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