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Patent code US9657033

Compile Data Set for Download or QSAR
Found 112 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))
BDBM310087
PNG
(Synthesis of 2-chloro-6-fluoro-N-[1-(3-trifluorome...)
Show SMILES Fc1cccc(Cl)c1C(=O)Nc1cnc2cnn(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H11ClF4N4O3S/c21-14-5-2-6-15(22)18(14)19(30)28-12-8-17-16(26-9-12)10-27-29(17)33(31,32)13-4-1-3-11(7-13)20(23,24)25/h1-10H,(H,28,30)
PDB

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US Patent
n/an/an/an/a 25n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310104
PNG
((S)-N-(3-(acetamidomethyl)-1-((3-cyclopropylphenyl...)
Show SMILES CC(=O)NC[C@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2O1)S(=O)(=O)c1cccc(c1)C1CC1
Show InChI InChI=1S/C26H24Cl2N4O5S/c1-15(33)29-13-19-14-32(38(35,36)20-5-2-4-17(10-20)16-8-9-16)23-11-18(12-30-26(23)37-19)31-25(34)24-21(27)6-3-7-22(24)28/h2-7,10-12,16,19H,8-9,13-14H2,1H3,(H,29,33)(H,31,34)/t19-/m0/s1
PDB

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n/an/an/an/a 13n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310105
PNG
(US9657033, Compound 19)
Show SMILES CC1COc2ncc(NC(=O)c3c(Cl)cccc3C(F)(F)F)cc2N1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H16ClF4N3O4S/c1-12-11-34-21-18(30(12)35(32,33)15-7-5-13(24)6-8-15)9-14(10-28-21)29-20(31)19-16(22(25,26)27)3-2-4-17(19)23/h2-10,12H,11H2,1H3,(H,29,31)
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n/an/an/an/a 20n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310107
PNG
(US9657033, Compound 21)
Show SMILES Fc1cccc(Cl)c1C(=O)Nc1cnc2OCCN(c2c1)S(=O)(=O)c1cccc(c1)C#N
Show InChI InChI=1S/C21H14ClFN4O4S/c22-16-5-2-6-17(23)19(16)20(28)26-14-10-18-21(25-12-14)31-8-7-27(18)32(29,30)15-4-1-3-13(9-15)11-24/h1-6,9-10,12H,7-8H2,(H,26,28)
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n/an/an/an/a 200n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310110
PNG
(US9657033, Compound 24)
Show SMILES C[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3C(F)(F)F)cnc2O1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C23H19F4N3O4S/c1-13-5-3-6-16(9-13)35(32,33)30-12-14(2)34-22-19(30)10-15(11-28-22)29-21(31)20-17(23(25,26)27)7-4-8-18(20)24/h3-11,14H,12H2,1-2H3,(H,29,31)/t14-/m0/s1
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n/an/an/an/a 6n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310111
PNG
(US9657033, Compound 25)
Show SMILES C[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)cnc2O1)S(=O)(=O)c1cccc(c1)C#N
Show InChI InChI=1S/C22H16ClFN4O4S/c1-13-12-28(33(30,31)16-5-2-4-14(8-16)10-25)19-9-15(11-26-22(19)32-13)27-21(29)20-17(23)6-3-7-18(20)24/h2-9,11,13H,12H2,1H3,(H,27,29)/t13-/m0/s1
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n/an/an/an/a 1.03E+3n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310121
PNG
(Synthesis of (S)-2,6-dichloro-N-((3-cyclopropylphe...)
Show SMILES C[C@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2O1)S(=O)(=O)c1cccc(c1)C1CC1
Show InChI InChI=1S/C24H21Cl2N3O4S/c1-14-13-29(34(31,32)18-5-2-4-16(10-18)15-8-9-15)21-11-17(12-27-24(21)33-14)28-23(30)22-19(25)6-3-7-20(22)26/h2-7,10-12,14-15H,8-9,13H2,1H3,(H,28,30)/t14-/m0/s1
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n/an/an/an/a 7n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310122
PNG
(Synthesis of 2,6-difluoro-N-(5-(4-fluorobenzenesul...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1CCCc2ncc(NC(=O)c3c(F)cccc3F)cc12
Show InChI InChI=1S/C21H16F3N3O3S/c22-13-6-8-15(9-7-13)31(29,30)27-10-2-5-18-19(27)11-14(12-25-18)26-21(28)20-16(23)3-1-4-17(20)24/h1,3-4,6-9,11-12H,2,5,10H2,(H,26,28)
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n/an/an/an/a 202n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310134
PNG
(US9657033, Compound 48)
Show SMILES CN(C)C(=O)NC1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H22Cl2F3N5O4S/c1-34(2)24(37)33-16-10-20-21(11-15(12-31-20)32-23(36)22-18(26)7-4-8-19(22)27)35(13-16)40(38,39)17-6-3-5-14(9-17)25(28,29)30/h3-9,11-12,16H,10,13H2,1-2H3,(H,32,36)(H,33,37)
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n/an/an/an/a 10n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310137
PNG
(US9657033, Compound 51)
Show SMILES C[C@H](N)C(=O)N[C@@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H22Cl2F3N5O4S/c1-13(31)23(36)34-16-9-20-21(10-15(11-32-20)33-24(37)22-18(26)6-3-7-19(22)27)35(12-16)40(38,39)17-5-2-4-14(8-17)25(28,29)30/h2-8,10-11,13,16H,9,12,31H2,1H3,(H,33,37)(H,34,36)/t13-,16-/m0/s1
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n/an/an/an/a 852n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310138
PNG
(US9657033, Compound 52)
Show SMILES C[C@H](O)C(=O)N[C@@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H21Cl2F3N4O5S/c1-13(35)23(36)33-16-9-20-21(10-15(11-31-20)32-24(37)22-18(26)6-3-7-19(22)27)34(12-16)40(38,39)17-5-2-4-14(8-17)25(28,29)30/h2-8,10-11,13,16,35H,9,12H2,1H3,(H,32,37)(H,33,36)/t13-,16-/m0/s1
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n/an/an/an/a 74n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310139
PNG
(BDBM310143 | US9657033, Compound 53)
Show SMILES N[C@@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H17Cl2F3N4O3S/c23-16-5-2-6-17(24)20(16)21(32)30-14-9-19-18(29-10-14)8-13(28)11-31(19)35(33,34)15-4-1-3-12(7-15)22(25,26)27/h1-7,9-10,13H,8,11,28H2,(H,30,32)/t13-/m0/s1
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n/an/an/an/a 24n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310146
PNG
(US9657033, Compound 60)
Show SMILES N[C@H](CO)C(=O)NC1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H22Cl2F3N5O5S/c26-17-5-2-6-18(27)22(17)24(38)33-14-9-21-20(32-10-14)8-15(34-23(37)19(31)12-36)11-35(21)41(39,40)16-4-1-3-13(7-16)25(28,29)30/h1-7,9-10,15,19,36H,8,11-12,31H2,(H,33,38)(H,34,37)/t15?,19-/m1/s1
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n/an/an/an/a 23n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310149
PNG
(US9657033, Compound 63)
Show SMILES CCOC(=O)N[C@@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H21Cl2F3N4O5S/c1-2-39-24(36)33-16-10-20-21(11-15(12-31-20)32-23(35)22-18(26)7-4-8-19(22)27)34(13-16)40(37,38)17-6-3-5-14(9-17)25(28,29)30/h3-9,11-12,16H,2,10,13H2,1H3,(H,32,35)(H,33,36)/t16-/m0/s1
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n/an/an/an/a 26n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310150
PNG
(US9657033, Compound 64)
Show SMILES CCOC(=O)N[C@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H21Cl2F3N4O5S/c1-2-39-24(36)33-16-10-20-21(11-15(12-31-20)32-23(35)22-18(26)7-4-8-19(22)27)34(13-16)40(37,38)17-6-3-5-14(9-17)25(28,29)30/h3-9,11-12,16H,2,10,13H2,1H3,(H,32,35)(H,33,36)/t16-/m1/s1
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n/an/an/an/a 18n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310153
PNG
(US9657033, Compound 67)
Show SMILES C[C@H](O)C(=O)N[C@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C25H24Cl2N4O5S/c1-14-5-3-6-18(9-14)37(35,36)31-13-17(30-24(33)15(2)32)10-21-22(31)11-16(12-28-21)29-25(34)23-19(26)7-4-8-20(23)27/h3-9,11-12,15,17,32H,10,13H2,1-2H3,(H,29,34)(H,30,33)/t15-,17+/m0/s1
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n/an/an/an/a 23n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310156
PNG
(US9657033, Compound 70)
Show SMILES NC1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(c1)C1CC1
Show InChI InChI=1S/C24H22Cl2N4O3S/c25-19-5-2-6-20(26)23(19)24(31)29-17-11-22-21(28-12-17)10-16(27)13-30(22)34(32,33)18-4-1-3-15(9-18)14-7-8-14/h1-6,9,11-12,14,16H,7-8,10,13,27H2,(H,29,31)
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n/an/an/an/a 38n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310160
PNG
(Synthesis of 2,6-dichloro-N-[7-dimethylamino-5-(to...)
Show SMILES CN(C)C1COc2ncc(NC(=O)c3c(Cl)cccc3Cl)cc2N(C1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C24H24Cl2N4O4S/c1-15-6-4-7-18(10-15)35(32,33)30-13-17(29(2)3)14-34-24-21(30)11-16(12-27-24)28-23(31)22-19(25)8-5-9-20(22)26/h4-12,17H,13-14H2,1-3H3,(H,28,31)
PDB

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n/an/an/an/a 98n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310182
PNG
(Synthesis of (S)-N-((R)-5-((1-(difluoromethyl)-3-m...)
Show SMILES C[C@H](C(=O)Nc1cnc2C[C@H](CN3CC[C@@H](O)C3)CN(c2c1)S(=O)(=O)c1cn(nc1C)C(F)F)C(C)(C)C
Show InChI InChI=1S/C25H36F2N6O4S/c1-15(25(3,4)5)23(35)29-18-9-21-20(28-10-18)8-17(11-31-7-6-19(34)13-31)12-33(21)38(36,37)22-14-32(24(26)27)30-16(22)2/h9-10,14-15,17,19,24,34H,6-8,11-13H2,1-5H3,(H,29,35)/t15-,17-,19-/m1/s1
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n/an/an/an/a 168n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310088
PNG
(Synthesis of 2-chloro-6-fluoro-N-[1-(4-fluorobenze...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)n1ncc2cnc(NC(=O)c3c(F)cccc3Cl)cc12
Show InChI InChI=1S/C19H11ClF2N4O3S/c20-14-2-1-3-15(22)18(14)19(27)25-17-8-16-11(9-23-17)10-24-26(16)30(28,29)13-6-4-12(21)5-7-13/h1-10H,(H,23,25,27)
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n/an/an/an/a 2.40E+3n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310090
PNG
(US9657033, Compound 4)
Show SMILES Fc1ccc(cc1)S(=O)(=O)n1ncc2cnc(NC(=O)c3c(F)cccc3F)cc12
Show InChI InChI=1S/C19H11F3N4O3S/c20-12-4-6-13(7-5-12)30(28,29)26-16-8-17(23-9-11(16)10-24-26)25-19(27)18-14(21)2-1-3-15(18)22/h1-10H,(H,23,25,27)
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n/an/an/an/a 5.00E+4n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310098
PNG
(Synthesis of 2-chloro-6-fluoro-N-[1-(4-fluorobenze...)
Show SMILES CC1COc2ncc(NC(=O)c3c(F)cccc3Cl)cc2N1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H16ClF2N3O4S/c1-12-11-31-21-18(27(12)32(29,30)15-7-5-13(23)6-8-15)9-14(10-25-21)26-20(28)19-16(22)3-2-4-17(19)24/h2-10,12H,11H2,1H3,(H,26,28)
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n/an/an/an/a 250n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310103
PNG
(Synthesis of (S)-N-((S)-3-(Acetamidomethyl)-1-(m-t...)
Show SMILES C[C@H](C(=O)Nc1cnc2O[C@@H](CNC(C)=O)CN(c2c1)S(=O)(=O)c1cccc(C)c1)c1ccccc1
Show InChI InChI=1S/C26H28N4O5S/c1-17-8-7-11-23(12-17)36(33,34)30-16-22(15-27-19(3)31)35-26-24(30)13-21(14-28-26)29-25(32)18(2)20-9-5-4-6-10-20/h4-14,18,22H,15-16H2,1-3H3,(H,27,31)(H,29,32)/t18-,22-/m0/s1
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n/an/an/an/a 107n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310117
PNG
(US9657033, Compound 31)
Show SMILES CC(C(=O)Nc1cnc2O[C@@H](C)CN(c2c1)S(=O)(=O)c1cccc(C)c1)c1ccccc1C
Show InChI InChI=1S/C25H27N3O4S/c1-16-8-7-10-21(12-16)33(30,31)28-15-18(3)32-25-23(28)13-20(14-26-25)27-24(29)19(4)22-11-6-5-9-17(22)2/h5-14,18-19H,15H2,1-4H3,(H,27,29)/t18-,19?/m0/s1
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n/an/an/an/a 57n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310119
PNG
(US9657033, Compound 33)
Show SMILES CCC(C)C(=O)Nc1cnc2O[C@@H](C)CN(c2c1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C20H25N3O4S/c1-5-14(3)19(24)22-16-10-18-20(21-11-16)27-15(4)12-23(18)28(25,26)17-8-6-7-13(2)9-17/h6-11,14-15H,5,12H2,1-4H3,(H,22,24)/t14?,15-/m0/s1
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n/an/an/an/a 152n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310131
PNG
(US9657033, Compound 45)
Show SMILES CC(C)(C)OC(=O)N[C@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C26H25Cl3N4O5S/c1-26(2,3)38-25(35)32-17-11-21-22(33(14-17)39(36,37)18-7-4-6-15(27)10-18)12-16(13-30-21)31-24(34)23-19(28)8-5-9-20(23)29/h4-10,12-13,17H,11,14H2,1-3H3,(H,31,34)(H,32,35)/t17-/m1/s1
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n/an/an/an/a 6n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310139
PNG
(BDBM310143 | US9657033, Compound 53)
Show SMILES N[C@@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H17Cl2F3N4O3S/c23-16-5-2-6-17(24)20(16)21(32)30-14-9-19-18(29-10-14)8-13(28)11-31(19)35(33,34)15-4-1-3-12(7-15)22(25,26)27/h1-7,9-10,13H,8,11,28H2,(H,30,32)/t13-/m0/s1
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n/an/an/an/a 25n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310141
PNG
(US9657033, Compound 55)
Show SMILES C[C@H](N)C(=O)N[C@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H22Cl2F3N5O4S/c1-13(31)23(36)34-16-9-20-21(10-15(11-32-20)33-24(37)22-18(26)6-3-7-19(22)27)35(12-16)40(38,39)17-5-2-4-14(8-17)25(28,29)30/h2-8,10-11,13,16H,9,12,31H2,1H3,(H,33,37)(H,34,36)/t13-,16+/m0/s1
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n/an/an/an/a 32n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310147
PNG
(US9657033, Compound 61)
Show SMILES CC(C)OC(=O)N[C@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C25H23Cl2FN4O5S/c1-14(2)37-25(34)31-17-10-21-22(32(13-17)38(35,36)18-8-6-15(28)7-9-18)11-16(12-29-21)30-24(33)23-19(26)4-3-5-20(23)27/h3-9,11-12,14,17H,10,13H2,1-2H3,(H,30,33)(H,31,34)/t17-/m1/s1
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n/an/an/an/a 127n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310151
PNG
(US9657033, Compound 65)
Show SMILES CC(C)OC(=O)N[C@@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)cnc2C1)S(=O)(=O)c1cn(nc1C)C(F)F
Show InChI InChI=1S/C24H24ClF3N6O5S/c1-12(2)39-24(36)31-15-7-18-19(34(10-15)40(37,38)20-11-33(23(27)28)32-13(20)3)8-14(9-29-18)30-22(35)21-16(25)5-4-6-17(21)26/h4-6,8-9,11-12,15,23H,7,10H2,1-3H3,(H,30,35)(H,31,36)/t15-/m0/s1
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n/an/an/an/a 9n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310155
PNG
(US9657033, Compound 69)
Show SMILES CC(C)(C)OC(=O)NC1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(c1)C1CC1
Show InChI InChI=1S/C29H30Cl2N4O5S/c1-29(2,3)40-28(37)34-20-13-24-25(14-19(15-32-24)33-27(36)26-22(30)8-5-9-23(26)31)35(16-20)41(38,39)21-7-4-6-18(12-21)17-10-11-17/h4-9,12,14-15,17,20H,10-11,13,16H2,1-3H3,(H,33,36)(H,34,37)
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n/an/an/an/a 13n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310168
PNG
(US9657033, Compound 81)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)N1C[C@H](Cc2ncc(NC(=O)c3c(Cl)cccc3Cl)cc12)N1CCCC1=O
Show InChI InChI=1S/C26H21Cl2F3N4O4S/c27-19-6-2-7-20(28)24(19)25(37)33-16-11-22-21(32-13-16)12-17(34-9-3-8-23(34)36)14-35(22)40(38,39)18-5-1-4-15(10-18)26(29,30)31/h1-2,4-7,10-11,13,17H,3,8-9,12,14H2,(H,33,37)/t17-/m0/s1
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n/an/an/an/a 35n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310172
PNG
((S)-2,6-dichloro-N-(1-((3-chlorophenyl)sulfonyl)-3...)
Show SMILES Clc1cccc(c1)S(=O)(=O)N1C[C@H](CN2C(=O)COC2=O)Oc2ncc(NC(=O)c3c(Cl)cccc3Cl)cc12
Show InChI InChI=1S/C24H17Cl3N4O7S/c25-13-3-1-4-16(7-13)39(35,36)31-11-15(10-30-20(32)12-37-24(30)34)38-23-19(31)8-14(9-28-23)29-22(33)21-17(26)5-2-6-18(21)27/h1-9,15H,10-12H2,(H,29,33)/t15-/m0/s1
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n/an/an/an/a 20n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310180
PNG
(Synthesis of 2,6-dichloro-N-(7-(hydroxymethyl)-5-(...)
Show SMILES Cc1cccc(c1)S(=O)(=O)N1CC(CO)Cc2ncc(NC(=O)c3c(Cl)cccc3Cl)cc12
Show InChI InChI=1S/C23H21Cl2N3O4S/c1-14-4-2-5-17(8-14)33(31,32)28-12-15(13-29)9-20-21(28)10-16(11-26-20)27-23(30)22-18(24)6-3-7-19(22)25/h2-8,10-11,15,29H,9,12-13H2,1H3,(H,27,30)
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n/an/an/an/a 20n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310094
PNG
(US9657033, Compound 8)
Show SMILES FC(F)Oc1cccc(c1)S(=O)(=O)n1ncc2cnc(NC(=O)c3c(F)cccc3Cl)cc12
Show InChI InChI=1S/C20H12ClF3N4O4S/c21-14-5-2-6-15(22)18(14)19(29)27-17-8-16-11(9-25-17)10-26-28(16)33(30,31)13-4-1-3-12(7-13)32-20(23)24/h1-10,20H,(H,25,27,29)
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n/an/an/an/a 1.06E+3n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310096
PNG
(US9657033, Compound 10)
Show SMILES Fc1cccc(Cl)c1C(=O)Nc1cc2n(ncc2cn1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H11ClF4N4O3S/c21-14-5-2-6-15(22)18(14)19(30)28-17-8-16-11(9-26-17)10-27-29(16)33(31,32)13-4-1-3-12(7-13)20(23,24)25/h1-10H,(H,26,28,30)
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n/an/an/an/a 3.63E+3n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310097
PNG
(US9657033, Compound 11)
Show SMILES Cc1nn(cc1S(=O)(=O)n1ncc2cnc(NC(=O)c3c(F)cccc3Cl)cc12)C(F)F
Show InChI InChI=1S/C18H12ClF3N6O3S/c1-9-14(8-27(26-9)18(21)22)32(30,31)28-13-5-15(23-6-10(13)7-24-28)25-17(29)16-11(19)3-2-4-12(16)20/h2-8,18H,1H3,(H,23,25,29)
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n/an/an/an/a 324n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310106
PNG
(US9657033, Compound 20)
Show SMILES CC1COc2ncc(NC(=O)c3c(F)cccc3Cl)cc2N1S(=O)(=O)c1cccc(c1)C#N
Show InChI InChI=1S/C22H16ClFN4O4S/c1-13-12-32-22-19(28(13)33(30,31)16-5-2-4-14(8-16)10-25)9-15(11-26-22)27-21(29)20-17(23)6-3-7-18(20)24/h2-9,11,13H,12H2,1H3,(H,27,29)
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n/an/an/an/a 108n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310111
PNG
(US9657033, Compound 25)
Show SMILES C[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)cnc2O1)S(=O)(=O)c1cccc(c1)C#N
Show InChI InChI=1S/C22H16ClFN4O4S/c1-13-12-28(33(30,31)16-5-2-4-14(8-16)10-25)19-9-15(11-26-22(19)32-13)27-21(29)20-17(23)6-3-7-18(20)24/h2-9,11,13H,12H2,1H3,(H,27,29)/t13-/m0/s1
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n/an/an/an/a 70n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310114
PNG
(US9657033, Compound 28)
Show SMILES C[C@H](C(=O)Nc1cnc2O[C@@H](C)CN(c2c1)S(=O)(=O)c1cccc(C)c1)c1ccccc1
Show InChI InChI=1S/C24H25N3O4S/c1-16-8-7-11-21(12-16)32(29,30)27-15-17(2)31-24-22(27)13-20(14-25-24)26-23(28)18(3)19-9-5-4-6-10-19/h4-14,17-18H,15H2,1-3H3,(H,26,28)/t17-,18-/m0/s1
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n/an/an/an/a 810n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310120
PNG
(US9657033, Compound 34)
Show SMILES CC(C(=O)Nc1cnc2O[C@@H](C)CN(c2c1)S(=O)(=O)c1cccc(C)c1)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H24ClN3O4S/c1-15-5-4-6-21(11-15)33(30,31)28-14-16(2)32-24-22(28)12-20(13-26-24)27-23(29)17(3)18-7-9-19(25)10-8-18/h4-13,16-17H,14H2,1-3H3,(H,27,29)/t16-,17?/m0/s1
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n/an/an/an/a 108n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310123
PNG
(Synthesis of 2-chloro-6-fluoro-N-(5-(m-tolylsulfon...)
Show SMILES Cc1cccc(c1)S(=O)(=O)N1CCCc2ncc(NC(=O)c3c(F)cccc3Cl)cc12
Show InChI InChI=1S/C22H19ClFN3O3S/c1-14-5-2-6-16(11-14)31(29,30)27-10-4-9-19-20(27)12-15(13-25-19)26-22(28)21-17(23)7-3-8-18(21)24/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,26,28)
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n/an/an/an/a 52n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310154
PNG
(US9657033, Compound 68)
Show SMILES CC(=O)NC1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(c1)C1CC1
Show InChI InChI=1S/C26H24Cl2N4O4S/c1-15(33)30-19-11-23-24(12-18(13-29-23)31-26(34)25-21(27)6-3-7-22(25)28)32(14-19)37(35,36)20-5-2-4-17(10-20)16-8-9-16/h2-7,10,12-13,16,19H,8-9,11,14H2,1H3,(H,30,33)(H,31,34)
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n/an/an/an/a 25n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310181
PNG
(Synthesis of (S)-N-((S)-5-((1-(difluoromethyl)-3-m...)
Show SMILES C[C@H](C(=O)Nc1cnc2C[C@@H](CN3CC[C@@H](O)C3)CN(c2c1)S(=O)(=O)c1cn(nc1C)C(F)F)C(C)(C)C
Show InChI InChI=1S/C25H36F2N6O4S/c1-15(25(3,4)5)23(35)29-18-9-21-20(28-10-18)8-17(11-31-7-6-19(34)13-31)12-33(21)38(36,37)22-14-32(24(26)27)30-16(22)2/h9-10,14-15,17,19,24,34H,6-8,11-13H2,1-5H3,(H,29,35)/t15-,17+,19-/m1/s1
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n/an/an/an/a 4.10E+3n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310183
PNG
(BDBM310184 | Synthesis of (S)-2,6-dichloro-N-(7-(2...)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)N1C[C@H](Cc2ncc(NC(=O)c3c(Cl)cccc3Cl)cc12)N1CCOC1=O
Show InChI InChI=1S/C25H19Cl2F3N4O5S/c26-18-5-2-6-19(27)22(18)23(35)32-15-10-21-20(31-12-15)11-16(33-7-8-39-24(33)36)13-34(21)40(37,38)17-4-1-3-14(9-17)25(28,29)30/h1-6,9-10,12,16H,7-8,11,13H2,(H,32,35)/t16-/m0/s1
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n/an/an/an/a 42n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310089
PNG
(US9657033, Compound 3)
Show SMILES Fc1cccc(Cl)c1C(=O)Nc1cnc2cnn(c2c1)S(=O)(=O)c1cccc(c1)C#N
Show InChI InChI=1S/C20H11ClFN5O3S/c21-15-5-2-6-16(22)19(15)20(28)26-13-8-18-17(24-10-13)11-25-27(18)31(29,30)14-4-1-3-12(7-14)9-23/h1-8,10-11H,(H,26,28)
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n/an/an/an/a 4.80E+4n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310093
PNG
(US9657033, Compound 7)
Show SMILES Fc1cccc(Cl)c1C(=O)Nc1cc2n(ncc2cn1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H11Cl2FN4O3S/c20-12-3-1-4-13(7-12)30(28,29)26-16-8-17(23-9-11(16)10-24-26)25-19(27)18-14(21)5-2-6-15(18)22/h1-10H,(H,23,25,27)
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n/an/an/an/a 6.44E+3n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310102
PNG
(Synthesis of (S)-N-(3-(acetamidomethyl)-1-(m-tolyl...)
Show SMILES CC(=O)NC[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)cnc2O1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C24H22ClFN4O5S/c1-14-5-3-6-18(9-14)36(33,34)30-13-17(12-27-15(2)31)35-24-21(30)10-16(11-28-24)29-23(32)22-19(25)7-4-8-20(22)26/h3-11,17H,12-13H2,1-2H3,(H,27,31)(H,29,32)/t17-/m0/s1
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n/an/an/an/a 123n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310123
PNG
(Synthesis of 2-chloro-6-fluoro-N-(5-(m-tolylsulfon...)
Show SMILES Cc1cccc(c1)S(=O)(=O)N1CCCc2ncc(NC(=O)c3c(F)cccc3Cl)cc12
Show InChI InChI=1S/C22H19ClFN3O3S/c1-14-5-2-6-16(11-14)31(29,30)27-10-4-9-19-20(27)12-15(13-25-19)26-22(28)21-17(23)7-3-8-18(21)24/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,26,28)
PDB

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n/an/an/an/a 16n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310126
PNG
(Synthesis of (R)-N-(7-amino-5-(m-tolylsulfonyl)-5,...)
Show SMILES Cc1cccc(c1)S(=O)(=O)N1C[C@H](N)Cc2ncc(NC(=O)c3c(Cl)cccc3Cl)cc12
Show InChI InChI=1S/C22H20Cl2N4O3S/c1-13-4-2-5-16(8-13)32(30,31)28-12-14(25)9-19-20(28)10-15(11-26-19)27-22(29)21-17(23)6-3-7-18(21)24/h2-8,10-11,14H,9,12,25H2,1H3,(H,27,29)/t14-/m1/s1
PDB

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n/an/an/an/a 18n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310128
PNG
(Synthesis of (R)-N-(7-acetamido-5-(m-tolylsulfonyl...)
Show SMILES CC(=O)N[C@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C24H22Cl2N4O4S/c1-14-5-3-6-18(9-14)35(33,34)30-13-17(28-15(2)31)10-21-22(30)11-16(12-27-21)29-24(32)23-19(25)7-4-8-20(23)26/h3-9,11-12,17H,10,13H2,1-2H3,(H,28,31)(H,29,32)/t17-/m1/s1
PDB

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n/an/an/an/a 18n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310135
PNG
(US9657033, Compound 49)
Show SMILES Cc1nn(cc1S(=O)(=O)N1C[C@H](Cc2ncc(NC(=O)c3c(F)cccc3Cl)cc12)NC(=O)C(F)(F)F)C(F)F
Show InChI InChI=1S/C22H17ClF6N6O4S/c1-10-17(9-34(33-10)21(25)26)40(38,39)35-8-12(32-20(37)22(27,28)29)5-15-16(35)6-11(7-30-15)31-19(36)18-13(23)3-2-4-14(18)24/h2-4,6-7,9,12,21H,5,8H2,1H3,(H,31,36)(H,32,37)/t12-/m0/s1
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n/an/an/an/a 12n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310178
PNG
(US9657033, Compound 91)
Show SMILES CN1CCN(C[C@H]2CN(c3cc(NC(=O)c4c(Cl)cccc4Cl)cnc3O2)S(=O)(=O)c2cccc(Cl)c2)CC1
Show InChI InChI=1S/C26H26Cl3N5O4S/c1-32-8-10-33(11-9-32)15-19-16-34(39(36,37)20-5-2-4-17(27)12-20)23-13-18(14-30-26(23)38-19)31-25(35)24-21(28)6-3-7-22(24)29/h2-7,12-14,19H,8-11,15-16H2,1H3,(H,31,35)/t19-/m0/s1
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n/an/an/an/a 1.33E+3n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310179
PNG
(Synthesis of (S)-N-((R)-5-((1-(difluoromethyl)-3-m...)
Show SMILES C[C@H](C(=O)Nc1cnc2C[C@@H](CO)CN(c2c1)S(=O)(=O)c1cn(nc1C)C(F)F)C(C)(C)C
Show InChI InChI=1S/C21H29F2N5O4S/c1-12(21(3,4)5)19(30)25-15-7-17-16(24-8-15)6-14(11-29)9-28(17)33(31,32)18-10-27(20(22)23)26-13(18)2/h7-8,10,12,14,20,29H,6,9,11H2,1-5H3,(H,25,30)/t12-,14-/m1/s1
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n/an/an/an/a 1.00E+4n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310087
PNG
(Synthesis of 2-chloro-6-fluoro-N-[1-(3-trifluorome...)
Show SMILES Fc1cccc(Cl)c1C(=O)Nc1cnc2cnn(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H11ClF4N4O3S/c21-14-5-2-6-15(22)18(14)19(30)28-12-8-17-16(26-9-12)10-27-29(17)33(31,32)13-4-1-3-11(7-13)20(23,24)25/h1-10H,(H,28,30)
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n/an/an/an/a 1.88E+3n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310092
PNG
(US9657033, Compound 6)
Show SMILES Fc1ccc(cc1)S(=O)(=O)n1ncc2cnc(NC(=O)c3c(Cl)cccc3C(F)(F)F)cc12
Show InChI InChI=1S/C20H11ClF4N4O3S/c21-15-3-1-2-14(20(23,24)25)18(15)19(30)28-17-8-16-11(9-26-17)10-27-29(16)33(31,32)13-6-4-12(22)5-7-13/h1-10H,(H,26,28,30)
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n/an/an/an/a 2.41E+3n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310099
PNG
(Synthesis of 2-chloro-6-fluoro-N-[1-(4-fluorobenze...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1CCOc2ncc(NC(=O)c3c(F)cccc3Cl)cc12
Show InChI InChI=1S/C20H14ClF2N3O4S/c21-15-2-1-3-16(23)18(15)19(27)25-13-10-17-20(24-11-13)30-9-8-26(17)31(28,29)14-6-4-12(22)5-7-14/h1-7,10-11H,8-9H2,(H,25,27)
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n/an/an/an/a 174n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310100
PNG
(Synthesis of (S)-2-chloro-6-fluoro-N-(3-methyl-1-(...)
Show SMILES C[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)cnc2O1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C22H19ClFN3O4S/c1-13-5-3-6-16(9-13)32(29,30)27-12-14(2)31-22-19(27)10-15(11-25-22)26-21(28)20-17(23)7-4-8-18(20)24/h3-11,14H,12H2,1-2H3,(H,26,28)/t14-/m0/s1
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n/an/an/an/a 166n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310103
PNG
(Synthesis of (S)-N-((S)-3-(Acetamidomethyl)-1-(m-t...)
Show SMILES C[C@H](C(=O)Nc1cnc2O[C@@H](CNC(C)=O)CN(c2c1)S(=O)(=O)c1cccc(C)c1)c1ccccc1
Show InChI InChI=1S/C26H28N4O5S/c1-17-8-7-11-23(12-17)36(33,34)30-16-22(15-27-19(3)31)35-26-24(30)13-21(14-28-26)29-25(32)18(2)20-9-5-4-6-10-20/h4-14,18,22H,15-16H2,1-3H3,(H,27,31)(H,29,32)/t18-,22-/m0/s1
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n/an/an/an/a 760n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310109
PNG
(US9657033, Compound 23)
Show SMILES Fc1ccc(cc1F)S(=O)(=O)N1CCOc2ncc(NC(=O)c3c(F)cccc3Cl)cc12
Show InChI InChI=1S/C20H13ClF3N3O4S/c21-13-2-1-3-15(23)18(13)19(28)26-11-8-17-20(25-10-11)31-7-6-27(17)32(29,30)12-4-5-14(22)16(24)9-12/h1-5,8-10H,6-7H2,(H,26,28)
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n/an/an/an/a 100n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310113
PNG
(US9657033, Compound 27)
Show SMILES C[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)cnc2O1)S(=O)(=O)c1cccc(c1)C1CC1
Show InChI InChI=1S/C24H21ClFN3O4S/c1-14-13-29(34(31,32)18-5-2-4-16(10-18)15-8-9-15)21-11-17(12-27-24(21)33-14)28-23(30)22-19(25)6-3-7-20(22)26/h2-7,10-12,14-15H,8-9,13H2,1H3,(H,28,30)/t14-/m0/s1
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n/an/an/an/a 11n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310118
PNG
(US9657033, Compound 32)
Show SMILES CC(C(=O)Nc1cnc2O[C@@H](C)CN(c2c1)S(=O)(=O)c1cccc(C)c1)c1ccc(F)cc1
Show InChI InChI=1S/C24H24FN3O4S/c1-15-5-4-6-21(11-15)33(30,31)28-14-16(2)32-24-22(28)12-20(13-26-24)27-23(29)17(3)18-7-9-19(25)10-8-18/h4-13,16-17H,14H2,1-3H3,(H,27,29)/t16-,17?/m0/s1
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n/an/an/an/a 97n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310133
PNG
(US9657033, Compound 47)
Show SMILES CC(C)OC(=O)N[C@@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C26H23Cl2F3N4O5S/c1-14(2)40-25(37)34-17-10-21-22(11-16(12-32-21)33-24(36)23-19(27)7-4-8-20(23)28)35(13-17)41(38,39)18-6-3-5-15(9-18)26(29,30)31/h3-9,11-12,14,17H,10,13H2,1-2H3,(H,33,36)(H,34,37)/t17-/m0/s1
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n/an/an/an/a 36n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310140
PNG
(US9657033, Compound 54)
Show SMILES CC(C)(C)OC(=O)N[C@@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H25Cl2F3N4O5S/c1-26(2,3)41-25(38)35-17-11-21-22(12-16(13-33-21)34-24(37)23-19(28)8-5-9-20(23)29)36(14-17)42(39,40)18-7-4-6-15(10-18)27(30,31)32/h4-10,12-13,17H,11,14H2,1-3H3,(H,34,37)(H,35,38)/t17-/m0/s1
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n/an/an/an/a 17n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310166
PNG
(US9657033, Compound 79)
Show SMILES CCN(CC)[C@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C26H28Cl2N4O3S/c1-4-31(5-2)19-14-23-24(32(16-19)36(34,35)20-9-6-8-17(3)12-20)13-18(15-29-23)30-26(33)25-21(27)10-7-11-22(25)28/h6-13,15,19H,4-5,14,16H2,1-3H3,(H,30,33)/t19-/m1/s1
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n/an/an/an/a 24n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310170
PNG
(US9657033, Compound 83)
Show SMILES Fc1cccc(Cl)c1C(=O)Nc1cnc2C[C@@H](CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C26H21ClF4N4O4S/c27-19-6-2-7-20(28)24(19)25(37)33-16-11-22-21(32-13-16)12-17(34-9-3-8-23(34)36)14-35(22)40(38,39)18-5-1-4-15(10-18)26(29,30)31/h1-2,4-7,10-11,13,17H,3,8-9,12,14H2,(H,33,37)/t17-/m0/s1
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n/an/an/an/a 1.43E+3n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310174
PNG
((S)-2,6-dichloro-N-(1-((3-chlorophenyl)sulfonyl)-3...)
Show SMILES CN1CCN(C[C@H]2CN(c3cc(NC(=O)c4c(Cl)cccc4Cl)cnc3O2)S(=O)(=O)c2cccc(Cl)c2)CC1=O
Show InChI InChI=1S/C26H24Cl3N5O5S/c1-32-8-9-33(15-23(32)35)13-18-14-34(40(37,38)19-5-2-4-16(27)10-19)22-11-17(12-30-26(22)39-18)31-25(36)24-20(28)6-3-7-21(24)29/h2-7,10-12,18H,8-9,13-15H2,1H3,(H,31,36)/t18-/m0/s1
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n/an/an/an/a 52n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310175
PNG
(US9657033, Compound 88)
Show SMILES CN(C)C[C@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2O1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C23H21Cl3N4O4S/c1-29(2)12-16-13-30(35(32,33)17-6-3-5-14(24)9-17)20-10-15(11-27-23(20)34-16)28-22(31)21-18(25)7-4-8-19(21)26/h3-11,16H,12-13H2,1-2H3,(H,28,31)/t16-/m0/s1
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n/an/an/an/a 42n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310176
PNG
(US9657033, Compound 89)
Show SMILES O[C@@H]1CCN(C[C@H]2CN(c3cc(NC(=O)c4c(Cl)cccc4Cl)cnc3O2)S(=O)(=O)c2cccc(Cl)c2)C1
Show InChI InChI=1S/C25H23Cl3N4O5S/c26-15-3-1-4-19(9-15)38(35,36)32-14-18(13-31-8-7-17(33)12-31)37-25-22(32)10-16(11-29-25)30-24(34)23-20(27)5-2-6-21(23)28/h1-6,9-11,17-18,33H,7-8,12-14H2,(H,30,34)/t17-,18+/m1/s1
PDB

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n/an/an/an/a 32n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310091
PNG
(US9657033, Compound 5)
Show SMILES Fc1ccc(cc1)S(=O)(=O)n1ncc2cnc(NC(=O)c3c(Cl)cccc3Cl)cc12
Show InChI InChI=1S/C19H11Cl2FN4O3S/c20-14-2-1-3-15(21)18(14)19(27)25-17-8-16-11(9-23-17)10-24-26(16)30(28,29)13-6-4-12(22)5-7-13/h1-10H,(H,23,25,27)
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n/an/an/an/a 2.61E+3n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310095
PNG
(US9657033, Compound 9)
Show SMILES CC(C)(C)c1cccc(c1)S(=O)(=O)n1ncc2cnc(NC(=O)c3c(F)cccc3Cl)cc12
Show InChI InChI=1S/C23H20ClFN4O3S/c1-23(2,3)15-6-4-7-16(10-15)33(31,32)29-19-11-20(26-12-14(19)13-27-29)28-22(30)21-17(24)8-5-9-18(21)25/h4-13H,1-3H3,(H,26,28,30)
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n/an/an/an/a 3.52E+3n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310096
PNG
(US9657033, Compound 10)
Show SMILES Fc1cccc(Cl)c1C(=O)Nc1cc2n(ncc2cn1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H11ClF4N4O3S/c21-14-5-2-6-15(22)18(14)19(30)28-17-8-16-11(9-26-17)10-27-29(16)33(31,32)13-4-1-3-12(7-13)20(23,24)25/h1-10H,(H,26,28,30)
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n/an/an/an/a 4.33E+3n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310097
PNG
(US9657033, Compound 11)
Show SMILES Cc1nn(cc1S(=O)(=O)n1ncc2cnc(NC(=O)c3c(F)cccc3Cl)cc12)C(F)F
Show InChI InChI=1S/C18H12ClF3N6O3S/c1-9-14(8-27(26-9)18(21)22)32(30,31)28-13-5-15(23-6-10(13)7-24-28)25-17(29)16-11(19)3-2-4-12(16)20/h2-8,18H,1H3,(H,23,25,29)
PDB

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n/an/an/an/a 447n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310102
PNG
(Synthesis of (S)-N-(3-(acetamidomethyl)-1-(m-tolyl...)
Show SMILES CC(=O)NC[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)cnc2O1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C24H22ClFN4O5S/c1-14-5-3-6-18(9-14)36(33,34)30-13-17(12-27-15(2)31)35-24-21(30)10-16(11-28-24)29-23(32)22-19(25)7-4-8-20(22)26/h3-11,17H,12-13H2,1-2H3,(H,27,31)(H,29,32)/t17-/m0/s1
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n/an/an/an/a 336n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310106
PNG
(US9657033, Compound 20)
Show SMILES CC1COc2ncc(NC(=O)c3c(F)cccc3Cl)cc2N1S(=O)(=O)c1cccc(c1)C#N
Show InChI InChI=1S/C22H16ClFN4O4S/c1-13-12-32-22-19(28(13)33(30,31)16-5-2-4-14(8-16)10-25)9-15(11-26-22)27-21(29)20-17(23)6-3-7-18(20)24/h2-9,11,13H,12H2,1H3,(H,27,29)
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n/an/an/an/a 390n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310112
PNG
(US9657033, Compound 26)
Show SMILES C[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)cnc2O1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H16ClF2N3O4S/c1-12-11-27(32(29,30)15-7-5-13(23)6-8-15)18-9-14(10-25-21(18)31-12)26-20(28)19-16(22)3-2-4-17(19)24/h2-10,12H,11H2,1H3,(H,26,28)/t12-/m0/s1
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n/an/an/an/a 63n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310115
PNG
(US9657033, Compound 29)
Show SMILES C[C@H](C(=O)Nc1cnc2O[C@@H](C)CN(c2c1)S(=O)(=O)c1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C23H22FN3O4S/c1-15-14-27(32(29,30)20-10-8-18(24)9-11-20)21-12-19(13-25-23(21)31-15)26-22(28)16(2)17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H,26,28)/t15-,16-/m0/s1
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n/an/an/an/a 3.05E+3n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310124
PNG
(Synthesis of (S)-2-phenyl-N-(5-(m-tolylsulfonyl)-5...)
Show SMILES C[C@H](C(=O)Nc1cnc2CCCN(c2c1)S(=O)(=O)c1cccc(C)c1)c1ccccc1
Show InChI InChI=1S/C24H25N3O3S/c1-17-8-6-11-21(14-17)31(29,30)27-13-7-12-22-23(27)15-20(16-25-22)26-24(28)18(2)19-9-4-3-5-10-19/h3-6,8-11,14-16,18H,7,12-13H2,1-2H3,(H,26,28)/t18-/m0/s1
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n/an/an/an/a 414n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310132
PNG
(US9657033, Compound 46)
Show SMILES CC(=O)NC1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C23H19Cl3N4O4S/c1-13(31)28-16-9-20-21(30(12-16)35(33,34)17-5-2-4-14(24)8-17)10-15(11-27-20)29-23(32)22-18(25)6-3-7-19(22)26/h2-8,10-11,16H,9,12H2,1H3,(H,28,31)(H,29,32)
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n/an/an/an/a 72n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310152
PNG
(US9657033, Compound 66)
Show SMILES CC(C)OC(=O)N[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)cnc2C1)S(=O)(=O)c1cn(nc1C)C(F)F
Show InChI InChI=1S/C24H24ClF3N6O5S/c1-12(2)39-24(36)31-15-7-18-19(34(10-15)40(37,38)20-11-33(23(27)28)32-13(20)3)8-14(9-29-18)30-22(35)21-16(25)5-4-6-17(21)26/h4-6,8-9,11-12,15,23H,7,10H2,1-3H3,(H,30,35)(H,31,36)/t15-/m1/s1
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n/an/an/an/a 204n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310161
PNG
(US9657033, Compound 77)
Show SMILES CCNC1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C24H24Cl2N4O3S/c1-3-27-17-11-21-22(30(14-17)34(32,33)18-7-4-6-15(2)10-18)12-16(13-28-21)29-24(31)23-19(25)8-5-9-20(23)26/h4-10,12-13,17,27H,3,11,14H2,1-2H3,(H,29,31)
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n/an/an/an/a 553n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310173
PNG
((S)-2,6-dichloro-N-(1-((3-chlorophenyl)sulfonyl)-3...)
Show SMILES CN1CC(=O)N(C[C@H]2CN(c3cc(NC(=O)c4c(Cl)cccc4Cl)cnc3O2)S(=O)(=O)c2cccc(Cl)c2)C1=O
Show InChI InChI=1S/C25H20Cl3N5O6S/c1-31-13-21(34)32(25(31)36)11-16-12-33(40(37,38)17-5-2-4-14(26)8-17)20-9-15(10-29-24(20)39-16)30-23(35)22-18(27)6-3-7-19(22)28/h2-10,16H,11-13H2,1H3,(H,30,35)/t16-/m0/s1
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n/an/an/an/a 10n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310177
PNG
(US9657033, Compound 90)
Show SMILES Clc1cccc(c1)S(=O)(=O)N1C[C@H](CN2CCOCC2)Oc2ncc(NC(=O)c3c(Cl)cccc3Cl)cc12
Show InChI InChI=1S/C25H23Cl3N4O5S/c26-16-3-1-4-19(11-16)38(34,35)32-15-18(14-31-7-9-36-10-8-31)37-25-22(32)12-17(13-29-25)30-24(33)23-20(27)5-2-6-21(23)28/h1-6,11-13,18H,7-10,14-15H2,(H,30,33)/t18-/m0/s1
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n/an/an/an/a 30n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310183
PNG
(BDBM310184 | Synthesis of (S)-2,6-dichloro-N-(7-(2...)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)N1C[C@H](Cc2ncc(NC(=O)c3c(Cl)cccc3Cl)cc12)N1CCOC1=O
Show InChI InChI=1S/C25H19Cl2F3N4O5S/c26-18-5-2-6-19(27)22(18)23(35)32-15-10-21-20(31-12-15)11-16(33-7-8-39-24(33)36)13-34(21)40(37,38)17-4-1-3-14(9-17)25(28,29)30/h1-6,9-10,12,16H,7-8,11,13H2,(H,32,35)/t16-/m0/s1
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n/an/an/an/a 17n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310098
PNG
(Synthesis of 2-chloro-6-fluoro-N-[1-(4-fluorobenze...)
Show SMILES CC1COc2ncc(NC(=O)c3c(F)cccc3Cl)cc2N1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H16ClF2N3O4S/c1-12-11-31-21-18(27(12)32(29,30)15-7-5-13(23)6-8-15)9-14(10-25-21)26-20(28)19-16(22)3-2-4-17(19)24/h2-10,12H,11H2,1H3,(H,26,28)
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n/an/an/an/a 66n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310101
PNG
(Synthesis of (S)-2-chloro-N-(1-((3-ethylphenyl)sul...)
Show SMILES CCc1cccc(c1)S(=O)(=O)N1C[C@H](C)Oc2ncc(NC(=O)c3c(F)cccc3Cl)cc12
Show InChI InChI=1S/C23H21ClFN3O4S/c1-3-15-6-4-7-17(10-15)33(30,31)28-13-14(2)32-23-20(28)11-16(12-26-23)27-22(29)21-18(24)8-5-9-19(21)25/h4-12,14H,3,13H2,1-2H3,(H,27,29)/t14-/m0/s1
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n/an/an/an/a 31n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310110
PNG
(US9657033, Compound 24)
Show SMILES C[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3C(F)(F)F)cnc2O1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C23H19F4N3O4S/c1-13-5-3-6-16(9-13)35(32,33)30-12-14(2)34-22-19(30)10-15(11-28-22)29-21(31)20-17(23(25,26)27)7-4-8-18(20)24/h3-11,14H,12H2,1-2H3,(H,29,31)/t14-/m0/s1
PDB

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n/an/an/an/a 132n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310112
PNG
(US9657033, Compound 26)
Show SMILES C[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)cnc2O1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H16ClF2N3O4S/c1-12-11-27(32(29,30)15-7-5-13(23)6-8-15)18-9-14(10-25-21(18)31-12)26-20(28)19-16(22)3-2-4-17(19)24/h2-10,12H,11H2,1H3,(H,26,28)/t12-/m0/s1
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n/an/an/an/a 829n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310113
PNG
(US9657033, Compound 27)
Show SMILES C[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)cnc2O1)S(=O)(=O)c1cccc(c1)C1CC1
Show InChI InChI=1S/C24H21ClFN3O4S/c1-14-13-29(34(31,32)18-5-2-4-16(10-18)15-8-9-15)21-11-17(12-27-24(21)33-14)28-23(30)22-19(25)6-3-7-20(22)26/h2-7,10-12,14-15H,8-9,13H2,1H3,(H,28,30)/t14-/m0/s1
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n/an/an/an/a 20n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310125
PNG
(Synthesis of (R)-tert-butyl (7-(2,6-dichlorobenzam...)
Show SMILES Cc1cccc(c1)S(=O)(=O)N1C[C@@H](Cc2ncc(NC(=O)c3c(Cl)cccc3Cl)cc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C27H28Cl2N4O5S/c1-16-7-5-8-19(11-16)39(36,37)33-15-18(32-26(35)38-27(2,3)4)12-22-23(33)13-17(14-30-22)31-25(34)24-20(28)9-6-10-21(24)29/h5-11,13-14,18H,12,15H2,1-4H3,(H,31,34)(H,32,35)/t18-/m1/s1
PDB

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n/an/an/an/a 25n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310129
PNG
(Synthesis of (R)-methyl (7-(2,6-dichlorobenzamido)...)
Show SMILES COC(=O)N[C@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C24H22Cl2N4O5S/c1-14-5-3-6-17(9-14)36(33,34)30-13-16(29-24(32)35-2)10-20-21(30)11-15(12-27-20)28-23(31)22-18(25)7-4-8-19(22)26/h3-9,11-12,16H,10,13H2,1-2H3,(H,28,31)(H,29,32)/t16-/m1/s1
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n/an/an/an/a 25n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310142
PNG
(US9657033, Compound 56)
Show SMILES C[C@H](O)C(=O)N[C@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H21Cl2F3N4O5S/c1-13(35)23(36)33-16-9-20-21(10-15(11-31-20)32-24(37)22-18(26)6-3-7-19(22)27)34(12-16)40(38,39)17-5-2-4-14(8-17)25(28,29)30/h2-8,10-11,13,16,35H,9,12H2,1H3,(H,32,37)(H,33,36)/t13-,16+/m0/s1
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n/an/an/an/a 132n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310144
PNG
(US9657033, Compound 58)
Show SMILES CC(C)OC(=O)N[C@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C26H23Cl2F3N4O5S/c1-14(2)40-25(37)34-17-10-21-22(11-16(12-32-21)33-24(36)23-19(27)7-4-8-20(23)28)35(13-17)41(38,39)18-6-3-5-15(9-18)26(29,30)31/h3-9,11-12,14,17H,10,13H2,1-2H3,(H,33,36)(H,34,37)/t17-/m1/s1
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n/an/an/an/a 13n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310145
PNG
(US9657033, Compound 59)
Show SMILES CC(C)(C)OC(=O)N[C@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H25Cl2F3N4O5S/c1-26(2,3)41-25(38)35-17-11-21-22(12-16(13-33-21)34-24(37)23-19(28)8-5-9-20(23)29)36(14-17)42(39,40)18-7-4-6-15(10-18)27(30,31)32/h4-10,12-13,17H,11,14H2,1-3H3,(H,34,37)(H,35,38)/t17-/m1/s1
PDB

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n/an/an/an/a 24n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310157
PNG
(Synthesis of N-[7-amino-5-(toluene-3-sulfonyl)-5,6...)
Show SMILES Cc1cccc(c1)S(=O)(=O)N1CC(N)COc2ncc(NC(=O)C(F)(F)F)cc12
Show InChI InChI=1S/C17H17F3N4O4S/c1-10-3-2-4-13(5-10)29(26,27)24-8-11(21)9-28-15-14(24)6-12(7-22-15)23-16(25)17(18,19)20/h2-7,11H,8-9,21H2,1H3,(H,23,25)
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n/an/an/an/a 13n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310158
PNG
(Synthesis of N-[7-amino-5-(toluene-3-sulfonyl)-5,6...)
Show SMILES Cc1cccc(c1)S(=O)(=O)N1CC(N)COc2ncc(NC(=O)c3c(Cl)cccc3Cl)cc12
Show InChI InChI=1S/C22H20Cl2N4O4S/c1-13-4-2-5-16(8-13)33(30,31)28-11-14(25)12-32-22-19(28)9-15(10-26-22)27-21(29)20-17(23)6-3-7-18(20)24/h2-10,14H,11-12,25H2,1H3,(H,27,29)
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n/an/an/an/a 174n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310159
PNG
(Synthesis of N-[7-acetylamino-5-(toluene-3-sulfony...)
Show SMILES CC(=O)NC1COc2ncc(NC(=O)c3c(Cl)cccc3Cl)cc2N(C1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C24H22Cl2N4O5S/c1-14-5-3-6-18(9-14)36(33,34)30-12-17(28-15(2)31)13-35-24-21(30)10-16(11-27-24)29-23(32)22-19(25)7-4-8-20(22)26/h3-11,17H,12-13H2,1-2H3,(H,28,31)(H,29,32)
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n/an/an/an/a 291n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310163
PNG
(US9657033, Compound 78)
Show SMILES CCN(CC)[C@@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C26H28Cl2N4O3S/c1-4-31(5-2)19-14-23-24(32(16-19)36(34,35)20-9-6-8-17(3)12-20)13-18(15-29-23)30-26(33)25-21(27)10-7-11-22(25)28/h6-13,15,19H,4-5,14,16H2,1-3H3,(H,30,33)/t19-/m0/s1
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Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310167
PNG
(Synthesis of 2,6-dichloro-N-[(S)-4-(3-chloro-benze...)
Show SMILES Clc1cccc(c1)S(=O)(=O)N1C[C@H](CN2CCCC2=O)Oc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc12
Show InChI InChI=1S/C26H22Cl3N3O5S/c27-16-4-1-5-19(12-16)38(35,36)32-15-18(14-31-11-3-8-24(31)33)37-23-10-9-17(13-22(23)32)30-26(34)25-20(28)6-2-7-21(25)29/h1-2,4-7,9-10,12-13,18H,3,8,11,14-15H2,(H,30,34)/t18-/m0/s1
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Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310169
PNG
(US9657033, Compound 82)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)N1C[C@@H](Cc2ncc(NC(=O)c3c(Cl)cccc3Cl)cc12)N1CCCC1=O
Show InChI InChI=1S/C26H21Cl2F3N4O4S/c27-19-6-2-7-20(28)24(19)25(37)33-16-11-22-21(32-13-16)12-17(34-9-3-8-23(34)36)14-35(22)40(38,39)18-5-1-4-15(10-18)26(29,30)31/h1-2,4-7,10-11,13,17H,3,8-9,12,14H2,(H,33,37)/t17-/m1/s1
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n/an/an/an/a 12n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310171
PNG
(US9657033, Compound 84)
Show SMILES Fc1cccc(Cl)c1C(=O)Nc1cnc2C[C@H](CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C26H21ClF4N4O4S/c27-19-6-2-7-20(28)24(19)25(37)33-16-11-22-21(32-13-16)12-17(34-9-3-8-23(34)36)14-35(22)40(38,39)18-5-1-4-15(10-18)26(29,30)31/h1-2,4-7,10-11,13,17H,3,8-9,12,14H2,(H,33,37)/t17-/m1/s1
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Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310100
PNG
(Synthesis of (S)-2-chloro-6-fluoro-N-(3-methyl-1-(...)
Show SMILES C[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)cnc2O1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C22H19ClFN3O4S/c1-13-5-3-6-16(9-13)32(29,30)27-12-14(2)31-22-19(27)10-15(11-25-22)26-21(28)20-17(23)7-4-8-18(20)24/h3-11,14H,12H2,1-2H3,(H,26,28)/t14-/m0/s1
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n/an/an/an/a 22n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310101
PNG
(Synthesis of (S)-2-chloro-N-(1-((3-ethylphenyl)sul...)
Show SMILES CCc1cccc(c1)S(=O)(=O)N1C[C@H](C)Oc2ncc(NC(=O)c3c(F)cccc3Cl)cc12
Show InChI InChI=1S/C23H21ClFN3O4S/c1-3-15-6-4-7-17(10-15)33(30,31)28-13-14(2)32-23-20(28)11-16(12-26-23)27-22(29)21-18(24)8-5-9-19(21)25/h4-12,14H,3,13H2,1-2H3,(H,27,29)/t14-/m0/s1
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Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310108
PNG
(US9657033, Compound 22)
Show SMILES Fc1cccc(Cl)c1C(=O)Nc1cnc2OCCN(c2c1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H14Cl2FN3O4S/c21-12-4-6-14(7-5-12)31(28,29)26-8-9-30-20-17(26)10-13(11-24-20)25-19(27)18-15(22)2-1-3-16(18)23/h1-7,10-11H,8-9H2,(H,25,27)
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n/an/an/an/a 90n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310114
PNG
(US9657033, Compound 28)
Show SMILES C[C@H](C(=O)Nc1cnc2O[C@@H](C)CN(c2c1)S(=O)(=O)c1cccc(C)c1)c1ccccc1
Show InChI InChI=1S/C24H25N3O4S/c1-16-8-7-11-21(12-16)32(29,30)27-15-17(2)31-24-22(27)13-20(14-25-24)26-23(28)18(3)19-9-5-4-6-10-19/h4-14,17-18H,15H2,1-3H3,(H,26,28)/t17-,18-/m0/s1
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n/an/an/an/a 73n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310115
PNG
(US9657033, Compound 29)
Show SMILES C[C@H](C(=O)Nc1cnc2O[C@@H](C)CN(c2c1)S(=O)(=O)c1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C23H22FN3O4S/c1-15-14-27(32(29,30)20-10-8-18(24)9-11-20)21-12-19(13-25-23(21)31-15)26-22(28)16(2)17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H,26,28)/t15-,16-/m0/s1
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Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310116
PNG
(US9657033, Compound 30)
Show SMILES CC(C(=O)Nc1cnc2O[C@@H](C)CN(c2c1)S(=O)(=O)c1cccc(C)c1)C(F)(F)F
Show InChI InChI=1S/C19H20F3N3O4S/c1-11-5-4-6-15(7-11)30(27,28)25-10-12(2)29-18-16(25)8-14(9-23-18)24-17(26)13(3)19(20,21)22/h4-9,12-13H,10H2,1-3H3,(H,24,26)/t12-,13?/m0/s1
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n/an/an/an/a 111n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310122
PNG
(Synthesis of 2,6-difluoro-N-(5-(4-fluorobenzenesul...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1CCCc2ncc(NC(=O)c3c(F)cccc3F)cc12
Show InChI InChI=1S/C21H16F3N3O3S/c22-13-6-8-15(9-7-13)31(29,30)27-10-2-5-18-19(27)11-14(12-25-18)26-21(28)20-16(23)3-1-4-17(20)24/h1,3-4,6-9,11-12H,2,5,10H2,(H,26,28)
PDB

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n/an/an/an/a 700n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant,HIS-tagged RORγ-LBD was expressed in SF9 cells using a baculovirus expression system. Cells were lysed and the lysate was used as a ...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310124
PNG
(Synthesis of (S)-2-phenyl-N-(5-(m-tolylsulfonyl)-5...)
Show SMILES C[C@H](C(=O)Nc1cnc2CCCN(c2c1)S(=O)(=O)c1cccc(C)c1)c1ccccc1
Show InChI InChI=1S/C24H25N3O3S/c1-17-8-6-11-21(14-17)31(29,30)27-13-7-12-22-23(27)15-20(16-25-22)26-24(28)18(2)19-9-4-3-5-10-19/h3-6,8-11,14-16,18H,7,12-13H2,1-2H3,(H,26,28)/t18-/m0/s1
PDB

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n/an/an/an/a 61n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310130
PNG
(US9657033, Compound 43)
Show SMILES CC(=O)NC[C@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2O1)S(=O)(=O)c1cccc(c1)C1CC1
Show InChI InChI=1S/C26H24Cl2N4O5S/c1-15(33)29-13-19-14-32(38(35,36)20-5-2-4-17(10-20)16-8-9-16)23-11-18(12-30-26(23)37-19)31-25(34)24-21(27)6-3-7-22(24)28/h2-7,10-12,16,19H,8-9,13-14H2,1H3,(H,29,33)(H,31,34)/t19-/m0/s1
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Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310136
PNG
(US9657033, Compound 50)
Show SMILES Cc1nn(cc1S(=O)(=O)N1C[C@@H](Cc2ncc(NC(=O)c3c(F)cccc3Cl)cc12)NC(=O)C(F)(F)F)C(F)F
Show InChI InChI=1S/C22H17ClF6N6O4S/c1-10-17(9-34(33-10)21(25)26)40(38,39)35-8-12(32-20(37)22(27,28)29)5-15-16(35)6-11(7-30-15)31-19(36)18-13(23)3-2-4-14(18)24/h2-4,6-7,9,12,21H,5,8H2,1H3,(H,31,36)(H,32,37)/t12-/m1/s1
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Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

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


(Homo sapiens (Human))
BDBM310148
PNG
(US9657033, Compound 62)
Show SMILES CC(C)OC(=O)N[C@@H]1CN(c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2C1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C25H23Cl2FN4O5S/c1-14(2)37-25(34)31-17-10-21-22(32(13-17)38(35,36)18-8-6-15(28)7-9-18)11-16(12-29-21)30-24(33)23-19(26)4-3-5-20(23)27/h3-9,11-12,14,17H,10,13H2,1-2H3,(H,30,33)(H,31,34)/t17-/m0/s1
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n/an/an/an/a 370n/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathi...


US Patent US9657033 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%