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Patent code US10301261

Compile Data Set for Download or QSAR

Found 220 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))		BDBM416444
PNG
(N-(4-(ethylsulfonyl)benzyl)-1-(2-methylallyl)-2-(4...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3n(CC(C)=C)c(Cc4ccc(cc4)C(F)(F)F)cc3c2)cc1
Show InChI InChI=1S/C29H28F3N3O3S/c1-4-39(37,38)26-11-7-21(8-12-26)16-34-28(36)23-14-22-15-25(35(18-19(2)3)27(22)33-17-23)13-20-5-9-24(10-6-20)29(30,31)32/h5-12,14-15,17H,2,4,13,16,18H2,1,3H3,(H,34,36)
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416446
PNG
(1-ethyl-N-(4-(ethylsulfonyl)benzyl)-2-(((1r,4r)-4-...)
Show SMILES CCn1c(O[C@H]2CC[C@@H](CC2)C(F)(F)F)nc2cc(ccc12)C(=O)NCc1ccc(cc1)S(=O)(=O)CC |wU:5.4,wD:8.11,(6.52,4.85,;5.01,4.53,;4.53,3.06,;5.44,1.82,;6.98,1.82,;7.75,.49,;9.29,.49,;10.06,-.85,;9.29,-2.18,;7.75,-2.18,;6.98,-.85,;10.06,-3.52,;9.29,-4.85,;10.83,-4.85,;11.6,-3.52,;4.53,.57,;3.07,1.05,;1.74,.28,;.4,1.05,;.4,2.59,;1.74,3.36,;3.07,2.59,;-.93,.28,;-.93,-1.26,;-2.26,1.05,;-3.6,.28,;-4.93,1.05,;-6.27,.28,;-7.6,1.05,;-7.6,2.59,;-6.27,3.36,;-4.93,2.59,;-8.93,3.36,;-8.16,4.69,;-9.7,2.03,;-10.27,4.13,;-11.6,3.36,)|
Show InChI InChI=1S/C26H30F3N3O4S/c1-3-32-23-14-7-18(24(33)30-16-17-5-12-21(13-6-17)37(34,35)4-2)15-22(23)31-25(32)36-20-10-8-19(9-11-20)26(27,28)29/h5-7,12-15,19-20H,3-4,8-11,16H2,1-2H3,(H,30,33)/t19-,20-
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416457
PNG
((R)-2-((4,4-difluorocyclohexyl)methoxy)-1-ethyl-N-...)
Show SMILES CCn1c(OCC2CCC(F)(F)CC2)nc2cc(ccc12)C(=O)N[C@@H](CO)c1ccc(cc1)S(=O)(=O)CC
Show InChI InChI=1S/C27H33F2N3O5S/c1-3-32-24-10-7-20(15-22(24)31-26(32)37-17-18-11-13-27(28,29)14-12-18)25(34)30-23(16-33)19-5-8-21(9-6-19)38(35,36)4-2/h5-10,15,18,23,33H,3-4,11-14,16-17H2,1-2H3,(H,30,34)/t23-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416460
PNG
((R)-1-cyclopropyl-N-(1-(4-(ethylsulfonyl)phenyl)-2...)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1ccc2n(C3CC3)c(OCc3ccc(cc3)C(F)(F)F)nc2c1
Show InChI InChI=1S/C29H28F3N3O5S/c1-2-41(38,39)23-12-5-19(6-13-23)25(16-36)33-27(37)20-7-14-26-24(15-20)34-28(35(26)22-10-11-22)40-17-18-3-8-21(9-4-18)29(30,31)32/h3-9,12-15,22,25,36H,2,10-11,16-17H2,1H3,(H,33,37)/t25-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416467
PNG
(1-ethyl-N-(4-(ethylsulfonyl)benzyl)-2-(((1r,4r)-4-...)
Show SMILES CCn1c(C[C@H]2CC[C@@H](CC2)C(F)(F)F)nc2cc(ccc12)C(=O)NCc1ccc(cc1)S(=O)(=O)CC |wU:5.4,wD:8.11,(6.52,4.85,;5.01,4.53,;4.53,3.06,;5.44,1.82,;6.98,1.82,;7.75,.49,;9.29,.49,;10.06,-.85,;9.29,-2.18,;7.75,-2.18,;6.98,-.85,;10.06,-3.52,;9.29,-4.85,;10.83,-4.85,;11.6,-3.52,;4.53,.57,;3.07,1.05,;1.74,.28,;.4,1.05,;.4,2.59,;1.74,3.36,;3.07,2.59,;-.93,.28,;-.93,-1.26,;-2.26,1.05,;-3.6,.28,;-4.93,1.05,;-6.27,.28,;-7.6,1.05,;-7.6,2.59,;-6.27,3.36,;-4.93,2.59,;-8.93,3.36,;-8.16,4.69,;-9.7,2.03,;-10.27,4.13,;-11.6,3.36,)|
Show InChI InChI=1S/C27H32F3N3O3S/c1-3-33-24-14-9-20(26(34)31-17-19-7-12-22(13-8-19)37(35,36)4-2)16-23(24)32-25(33)15-18-5-10-21(11-6-18)27(28,29)30/h7-9,12-14,16,18,21H,3-6,10-11,15,17H2,1-2H3,(H,31,34)/t18-,21-
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416473
PNG
(N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-1-isobut...)
Show SMILES CCC(C)n1c(C[C@H]2CC[C@@H](CC2)C(F)(F)F)nc2cc(ccc12)C(=O)NCc1ccc(nc1)S(=O)(=O)CC |wU:7.6,wD:10.13,(2.47,4.76,;3.98,5.08,;5.01,3.94,;6.52,4.26,;4.53,2.47,;5.44,1.23,;6.98,1.23,;7.75,-.11,;9.29,-.11,;10.06,-1.44,;9.29,-2.78,;7.75,-2.78,;6.98,-1.44,;10.06,-4.11,;9.29,-5.44,;10.83,-5.44,;11.6,-4.11,;4.53,-.02,;3.07,.46,;1.74,-.31,;.4,.46,;.4,2,;1.74,2.77,;3.07,2,;-.93,-.31,;-.93,-1.85,;-2.26,.46,;-3.6,-.31,;-4.93,.46,;-4.93,2,;-6.27,2.77,;-7.6,2,;-7.6,.46,;-6.27,-.31,;-8.93,2.77,;-8.16,4.1,;-9.7,1.43,;-10.27,3.54,;-11.6,2.77,)|
Show InChI InChI=1S/C28H35F3N4O3S/c1-4-18(3)35-24-12-9-21(27(36)33-17-20-8-13-26(32-16-20)39(37,38)5-2)15-23(24)34-25(35)14-19-6-10-22(11-7-19)28(29,30)31/h8-9,12-13,15-16,18-19,22H,4-7,10-11,14,17H2,1-3H3,(H,33,36)/t18?,19-,22-
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416498
PNG
(1-cyclopropyl-2-(4-(difluoromethoxy)benzyl)-N-(4-(...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3n(C4CC4)c(Cc4ccc(OC(F)F)cc4)nc3c2)cc1
Show InChI InChI=1S/C28H27F2N3O4S/c1-2-38(35,36)23-12-5-19(6-13-23)17-31-27(34)20-7-14-25-24(16-20)32-26(33(25)21-8-9-21)15-18-3-10-22(11-4-18)37-28(29)30/h3-7,10-14,16,21,28H,2,8-9,15,17H2,1H3,(H,31,34)
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416502
PNG
(2-((5-chloropyridin-2-yl)methyl)-1-cyclopropyl-N-(...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3n(C4CC4)c(Cc4ccc(Cl)cn4)nc3c2)cc1
Show InChI InChI=1S/C26H25ClN4O3S/c1-2-35(33,34)22-10-3-17(4-11-22)15-29-26(32)18-5-12-24-23(13-18)30-25(31(24)21-8-9-21)14-20-7-6-19(27)16-28-20/h3-7,10-13,16,21H,2,8-9,14-15H2,1H3,(H,29,32)
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416526
PNG
(2-(4-(ethylsulfonyl)phenyl)-N-(1-isobutyl-2-(4-(tr...)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3n(CC(C)C)c(Cc4ccc(cc4)C(F)(F)F)nc3c2)cc1
Show InChI InChI=1S/C29H30F3N3O3S/c1-4-39(37,38)24-12-7-21(8-13-24)16-28(36)33-23-11-14-26-25(17-23)34-27(35(26)18-19(2)3)15-20-5-9-22(10-6-20)29(30,31)32/h5-14,17,19H,4,15-16,18H2,1-3H3,(H,33,36)
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416532
PNG
(3-cyclopropyl-N-(4-(ethylsulfonyl)benzyl)-2-(((1s,...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3n(C4CC4)c(CC4CCC(CC4)C(F)(F)F)nc3c2)cc1 |(-13.39,7.33,;-12.62,8.66,;-13.39,9.99,;-14.16,8.66,;-14.16,11.33,;-11.85,9.99,;-11.08,11.33,;-9.54,11.33,;-8.77,9.99,;-7.23,9.99,;-6.46,8.66,;-4.92,8.66,;-4.15,9.99,;-4.15,7.33,;-4.92,5.99,;-4.15,4.66,;-2.61,4.66,;-1.58,3.51,;-1.9,2.01,;-2.93,.86,;-1.58,.5,;-.17,4.14,;1.16,3.37,;2.5,4.14,;2.5,5.68,;3.83,6.45,;5.16,5.68,;5.16,4.14,;3.83,3.37,;6.5,6.45,;7.83,5.68,;6.5,7.99,;7.83,7.22,;-.33,5.67,;-1.84,5.99,;-2.61,7.33,;-9.54,8.66,;-11.08,8.66,)|
Show InChI InChI=1S/C27H31F3N4O3S/c1-2-38(36,37)22-11-5-18(6-12-22)15-32-26(35)19-14-23-25(31-16-19)34(21-9-10-21)24(33-23)13-17-3-7-20(8-4-17)27(28,29)30/h5-6,11-12,14,16-17,20-21H,2-4,7-10,13,15H2,1H3,(H,32,35)
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416417
PNG
((R)-1-ethyl-N-(1-(5-(ethylsulfonyl)pyridin-2-yl)-2...)
Show SMILES CCn1c(Cc2ccc(cc2)C(F)(F)F)cc2cc(ccc12)C(=O)N[C@@H](CO)c1ccc(cn1)S(=O)(=O)CC |r|
Show InChI InChI=1S/C28H28F3N3O4S/c1-3-34-22(13-18-5-8-21(9-6-18)28(29,30)31)15-20-14-19(7-12-26(20)34)27(36)33-25(17-35)24-11-10-23(16-32-24)39(37,38)4-2/h5-12,14-16,25,35H,3-4,13,17H2,1-2H3,(H,33,36)/t25-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416421
PNG
((R)-2-(3-(difluoromethoxy)benzyl)-1-ethyl-N-(1-(5-...)
Show SMILES CCn1c(Cc2cccc(OC(F)F)c2)cc2cc(ccc12)C(=O)N[C@@H](CO)c1ccc(cn1)S(=O)(=O)CC |r|
Show InChI InChI=1S/C28H29F2N3O5S/c1-3-33-21(12-18-6-5-7-22(13-18)38-28(29)30)15-20-14-19(8-11-26(20)33)27(35)32-25(17-34)24-10-9-23(16-31-24)39(36,37)4-2/h5-11,13-16,25,28,34H,3-4,12,17H2,1-2H3,(H,32,35)/t25-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416434
PNG
(1-ethyl-N-(4-(ethylsulfonyl)benzyl)-2-(((1r,4r)-4-...)
Show SMILES CCn1c(C[C@H]2CC[C@@H](CC2)C(F)(F)F)cc2cc(ccc12)C(=O)NCc1ccc(cc1)S(=O)(=O)CC |wU:5.4,wD:8.11,(6.52,10.47,;5.01,10.15,;4.53,8.68,;5.44,7.44,;6.98,7.44,;7.75,6.1,;9.29,6.1,;10.06,4.77,;9.29,3.44,;7.75,3.44,;6.98,4.77,;10.06,2.1,;9.29,.77,;10.83,.77,;11.6,2.1,;4.53,6.19,;3.07,6.67,;1.74,5.9,;.4,6.67,;.4,8.21,;1.74,8.98,;3.07,8.21,;-.93,5.9,;-.93,4.36,;-2.26,6.67,;-3.6,5.9,;-4.93,6.67,;-6.27,5.9,;-7.6,6.67,;-7.6,8.21,;-6.27,8.98,;-4.93,8.21,;-8.93,8.98,;-8.16,10.31,;-9.7,7.64,;-10.27,9.75,;-11.6,8.98,)|
Show InChI InChI=1S/C28H33F3N2O3S/c1-3-33-24(15-19-5-10-23(11-6-19)28(29,30)31)17-22-16-21(9-14-26(22)33)27(34)32-18-20-7-12-25(13-8-20)37(35,36)4-2/h7-9,12-14,16-17,19,23H,3-6,10-11,15,18H2,1-2H3,(H,32,34)/t19-,23-
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416445
PNG
(1-cyclopropyl-N-((R)-1-(4-(ethylsulfonyl)phenyl)-2...)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1ccc2n(C3CC3)c(O[C@H]3CC[C@H](CC3)C(F)(F)F)nc2c1 |r,wU:27.28,30.35,11.14,(11.98,-30.44,;10.65,-31.21,;9.31,-30.44,;8.54,-31.77,;10.08,-29.11,;7.98,-29.67,;6.6,-30.41,;5.26,-29.64,;5.26,-28.1,;6.6,-27.33,;7.93,-28.1,;3.93,-27.33,;3.93,-25.79,;5.26,-25.02,;2.6,-28.1,;1.26,-27.33,;1.26,-25.79,;-.07,-28.1,;-.07,-29.64,;-1.4,-30.41,;-2.74,-29.64,;-4.2,-30.12,;-4.6,-31.61,;-5.69,-32.7,;-4.2,-33.09,;-5.11,-28.87,;-6.65,-28.87,;-7.42,-27.54,;-8.96,-27.54,;-9.73,-26.21,;-8.96,-24.87,;-7.42,-24.87,;-6.65,-26.21,;-9.73,-23.54,;-8.96,-22.2,;-11.27,-23.54,;-10.5,-22.2,;-4.2,-27.63,;-2.74,-28.1,;-1.4,-27.33,)|
Show InChI InChI=1S/C28H32F3N3O5S/c1-2-40(37,38)22-12-3-17(4-13-22)24(16-35)32-26(36)18-5-14-25-23(15-18)33-27(34(25)20-8-9-20)39-21-10-6-19(7-11-21)28(29,30)31/h3-5,12-15,19-21,24,35H,2,6-11,16H2,1H3,(H,32,36)/t19-,21+,24-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416448
PNG
(N-(4-(ethylsulfonyl)benzyl)-1-isobutyl-2-(((1r,4r)...)
Show SMILES CCC(C)n1c(O[C@H]2CC[C@@H](CC2)C(F)(F)F)nc2cc(ccc12)C(=O)NCc1ccc(cc1)S(=O)(=O)CC |wU:7.6,wD:10.13,(2.47,4.76,;3.98,5.08,;5.01,3.94,;6.52,4.26,;4.53,2.47,;5.44,1.23,;6.98,1.23,;7.75,-.11,;9.29,-.11,;10.06,-1.44,;9.29,-2.78,;7.75,-2.78,;6.98,-1.44,;10.06,-4.11,;9.29,-5.44,;10.83,-5.44,;11.6,-4.11,;4.53,-.02,;3.07,.46,;1.74,-.31,;.4,.46,;.4,2,;1.74,2.77,;3.07,2,;-.93,-.31,;-.93,-1.85,;-2.26,.46,;-3.6,-.31,;-4.93,.46,;-6.27,-.31,;-7.6,.46,;-7.6,2,;-6.27,2.77,;-4.93,2,;-8.93,2.77,;-8.16,4.1,;-9.7,1.43,;-10.27,3.54,;-11.6,2.77,)|
Show InChI InChI=1S/C28H34F3N3O4S/c1-4-18(3)34-25-15-8-20(26(35)32-17-19-6-13-23(14-7-19)39(36,37)5-2)16-24(25)33-27(34)38-22-11-9-21(10-12-22)28(29,30)31/h6-8,13-16,18,21-22H,4-5,9-12,17H2,1-3H3,(H,32,35)/t18?,21-,22-
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416454
PNG
((R)-1-ethyl-N-(1-(4-(ethylsulfonyl)phenyl)-2-hydro...)
Show SMILES CCn1c(Oc2ccc(OC(F)(F)F)cc2)nc2cc(ccc12)C(=O)N[C@@H](CO)c1ccc(cc1)S(=O)(=O)CC
Show InChI InChI=1S/C27H26F3N3O6S/c1-3-33-24-14-7-18(25(35)31-23(16-34)17-5-12-21(13-6-17)40(36,37)4-2)15-22(24)32-26(33)38-19-8-10-20(11-9-19)39-27(28,29)30/h5-15,23,34H,3-4,16H2,1-2H3,(H,31,35)/t23-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416485
PNG
(1-cyclopropyl-N-(4-(ethylsulfonyl)benzyl)-2-(4-(tr...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3n(C4CC4)c(Cc4ccc(cc4)C(F)(F)F)nc3c2)cc1
Show InChI InChI=1S/C28H26F3N3O3S/c1-2-38(36,37)23-12-5-19(6-13-23)17-32-27(35)20-7-14-25-24(16-20)33-26(34(25)22-10-11-22)15-18-3-8-21(9-4-18)28(29,30)31/h3-9,12-14,16,22H,2,10-11,15,17H2,1H3,(H,32,35)
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416511
PNG
(1-ethyl-N-((R)-1-(4-(ethylsulfonyl)phenyl)-2-hydro...)
Show SMILES CCn1c(CC2CCC(OC2)C(F)(F)F)nc2cc(ccc12)C(=O)N[C@@H](CO)c1ccc(cc1)S(=O)(=O)CC
Show InChI InChI=1S/C27H32F3N3O5S/c1-3-33-23-11-8-19(14-21(23)31-25(33)13-17-5-12-24(38-16-17)27(28,29)30)26(35)32-22(15-34)18-6-9-20(10-7-18)39(36,37)4-2/h6-11,14,17,22,24,34H,3-5,12-13,15-16H2,1-2H3,(H,32,35)/t17?,22-,24?/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416522
PNG
(1-cyclopropyl-N-(4-(ethylsulfonyl)benzyl)-2-(4-(tr...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3n(C4CC4)c(nc3c2)C(=O)C2CCC(CC2)C(F)(F)F)cc1 |(-11.6,-.25,;-10.27,.52,;-8.93,-.25,;-8.16,1.08,;-9.7,-1.59,;-7.6,-1.02,;-7.6,-2.56,;-6.27,-3.33,;-4.93,-2.56,;-3.6,-3.33,;-2.26,-2.56,;-.93,-3.33,;-.93,-4.87,;.4,-2.56,;.4,-1.02,;1.74,-.25,;3.07,-1.02,;4.53,-.55,;5.01,.92,;4.69,2.42,;6.16,1.95,;5.44,-1.79,;4.53,-3.04,;3.07,-2.56,;1.74,-3.33,;6.98,-1.79,;7.75,-3.13,;7.75,-.46,;6.98,.87,;7.75,2.21,;9.29,2.21,;10.06,.87,;9.29,-.46,;10.06,3.54,;10.83,4.87,;9.29,4.87,;11.6,3.54,;-4.93,-1.02,;-6.27,-.25,)|
Show InChI InChI=1S/C28H30F3N3O4S/c1-2-39(37,38)22-12-3-17(4-13-22)16-32-27(36)19-7-14-24-23(15-19)33-26(34(24)21-10-11-21)25(35)18-5-8-20(9-6-18)28(29,30)31/h3-4,7,12-15,18,20-21H,2,5-6,8-11,16H2,1H3,(H,32,36)
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416534
PNG
(3-cyclopropyl-N-(4-(ethylsulfonyl)benzyl)-2-(4-(tr...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3n(C4CC4)c(Cc4ccc(cc4)C(F)(F)F)nc3c2)cc1
Show InChI InChI=1S/C27H25F3N4O3S/c1-2-38(36,37)22-11-5-18(6-12-22)15-32-26(35)19-14-23-25(31-16-19)34(21-9-10-21)24(33-23)13-17-3-7-20(8-4-17)27(28,29)30/h3-8,11-12,14,16,21H,2,9-10,13,15H2,1H3,(H,32,35)
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416426
PNG
(1-cyclopropyl-N-(4-(ethylsulfonyl)benzyl)-2-((4-(t...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3n(C4CC4)c(CN4CCC(CC4)C(F)(F)F)cc3c2)cc1
Show InChI InChI=1S/C28H32F3N3O3S/c1-2-38(36,37)25-8-3-19(4-9-25)17-32-27(35)20-5-10-26-21(15-20)16-24(34(26)23-6-7-23)18-33-13-11-22(12-14-33)28(29,30)31/h3-5,8-10,15-16,22-23H,2,6-7,11-14,17-18H2,1H3,(H,32,35)
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416428
PNG
(1-ethyl-N-((R)-1-(5-(ethylsulfonyl)pyridin-2-yl)-2...)
Show SMILES CCn1c(C[C@H]2CC[C@@H](CC2)C(F)(F)F)cc2cc(ccc12)C(=O)N[C@@H](CO)c1ccc(cn1)S(=O)(=O)CC |wU:5.4,wD:8.11,25.27,(-5.85,6.52,;-7.36,6.2,;-7.84,4.74,;-6.93,3.49,;-5.39,3.49,;-4.62,2.16,;-3.08,2.16,;-2.31,.82,;-3.08,-.51,;-4.62,-.51,;-5.39,.82,;-2.31,-1.85,;-3.08,-3.18,;-1.54,-3.18,;-.77,-1.85,;-7.84,2.24,;-9.3,2.72,;-10.63,1.95,;-11.97,2.72,;-11.97,4.26,;-10.63,5.03,;-9.3,4.26,;-13.3,1.95,;-13.3,.41,;-14.63,2.72,;-15.97,1.95,;-17.3,2.72,;-18.64,1.95,;-15.97,.41,;-14.63,-.36,;-14.63,-1.9,;-15.97,-2.67,;-17.3,-1.9,;-17.3,-.36,;-15.97,-4.21,;-17.51,-4.21,;-14.43,-4.21,;-15.97,-5.75,;-17.3,-6.52,)|
Show InChI InChI=1S/C28H34F3N3O4S/c1-3-34-22(13-18-5-8-21(9-6-18)28(29,30)31)15-20-14-19(7-12-26(20)34)27(36)33-25(17-35)24-11-10-23(16-32-24)39(37,38)4-2/h7,10-12,14-16,18,21,25,35H,3-6,8-9,13,17H2,1-2H3,(H,33,36)/t18-,21-,25-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416436
PNG
(1-cyclopropyl-N-(4-(ethylsulfonyl)benzyl)-2-(4-(tr...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3n(C4CC4)c(Cc4ccc(cc4)C(F)(F)F)cc3c2)cc1
Show InChI InChI=1S/C29H27F3N2O3S/c1-2-38(36,37)26-12-5-20(6-13-26)18-33-28(35)21-7-14-27-22(16-21)17-25(34(27)24-10-11-24)15-19-3-8-23(9-4-19)29(30,31)32/h3-9,12-14,16-17,24H,2,10-11,15,18H2,1H3,(H,33,35)
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416450
PNG
(1-ethyl-N-(4-(ethylsulfonyl)benzyl)-2-(4-(trifluor...)
Show SMILES CCn1c(Oc2ccc(cc2)C(F)(F)F)nc2cc(ccc12)C(=O)NCc1ccc(cc1)S(=O)(=O)CC
Show InChI InChI=1S/C26H24F3N3O4S/c1-3-32-23-14-7-18(24(33)30-16-17-5-12-21(13-6-17)37(34,35)4-2)15-22(23)31-25(32)36-20-10-8-19(9-11-20)26(27,28)29/h5-15H,3-4,16H2,1-2H3,(H,30,33)
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416451
PNG
(1-cyclopropyl-N-(4-(ethylsulfonyl)benzyl)-2-(4-(tr...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3n(C4CC4)c(Oc4ccc(cc4)C(F)(F)F)nc3c2)cc1
Show InChI InChI=1S/C27H24F3N3O4S/c1-2-38(35,36)22-12-3-17(4-13-22)16-31-25(34)18-5-14-24-23(15-18)32-26(33(24)20-8-9-20)37-21-10-6-19(7-11-21)27(28,29)30/h3-7,10-15,20H,2,8-9,16H2,1H3,(H,31,34)
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416452
PNG
((R)-1-cyclopropyl-N-(1-(4-(ethylsulfonyl)phenyl)-2...)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1ccc2n(C3CC3)c(Oc3ccc(cc3)C(F)(F)F)nc2c1
Show InChI InChI=1S/C28H26F3N3O5S/c1-2-40(37,38)22-12-3-17(4-13-22)24(16-35)32-26(36)18-5-14-25-23(15-18)33-27(34(25)20-8-9-20)39-21-10-6-19(7-11-21)28(29,30)31/h3-7,10-15,20,24,35H,2,8-9,16H2,1H3,(H,32,36)/t24-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416462
PNG
((R)-2-(cyclopropylmethoxy)-1-ethyl-N-(1-(4-(ethyls...)
Show SMILES CCn1c(OCC2CC2)nc2cc(ccc12)C(=O)N[C@@H](CO)c1ccc(cc1)S(=O)(=O)CC
Show InChI InChI=1S/C24H29N3O5S/c1-3-27-22-12-9-18(13-20(22)26-24(27)32-15-16-5-6-16)23(29)25-21(14-28)17-7-10-19(11-8-17)33(30,31)4-2/h7-13,16,21,28H,3-6,14-15H2,1-2H3,(H,25,29)/t21-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416463
PNG
(1-cyclopropyl-N-(4-(ethylsulfonyl)benzyl)-2-(((1r,...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3n(C4CC4)c(C[C@H]4CC[C@@H](CC4)C(F)(F)F)nc3c2)cc1 |wU:23.23,wD:26.30,(-11.6,8.98,;-10.27,9.75,;-8.93,8.98,;-8.16,10.31,;-9.7,7.64,;-7.6,8.21,;-7.6,6.67,;-6.27,5.9,;-4.93,6.67,;-3.6,5.9,;-2.26,6.67,;-.93,5.9,;-.93,4.36,;.4,6.67,;.4,8.21,;1.74,8.98,;3.07,8.21,;4.53,8.68,;5.01,10.15,;4.69,11.66,;6.16,11.18,;5.44,7.44,;6.98,7.44,;7.75,6.1,;9.29,6.1,;10.06,4.77,;9.29,3.44,;7.75,3.44,;6.98,4.77,;10.06,2.1,;9.29,.77,;10.83,.77,;11.6,2.1,;4.53,6.19,;3.07,6.67,;1.74,5.9,;-4.93,8.21,;-6.27,8.98,)|
Show InChI InChI=1S/C28H32F3N3O3S/c1-2-38(36,37)23-12-5-19(6-13-23)17-32-27(35)20-7-14-25-24(16-20)33-26(34(25)22-10-11-22)15-18-3-8-21(9-4-18)28(29,30)31/h5-7,12-14,16,18,21-22H,2-4,8-11,15,17H2,1H3,(H,32,35)/t18-,21-
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416466
PNG
(N-(4-(ethylsulfonyl)benzyl)-1-isobutyl-2-(((1r,4r)...)
Show SMILES CCC(C)n1c(C[C@H]2CC[C@H](CC2)C(F)(F)F)nc2cc(ccc12)C(=O)NCc1ccc(cc1)S(=O)(=O)CC |wU:10.13,7.6,(2.47,4.76,;3.98,5.08,;5.01,3.94,;6.52,4.26,;4.53,2.47,;5.44,1.23,;6.98,1.23,;7.75,-.11,;9.29,-.11,;10.06,-1.44,;9.29,-2.78,;7.75,-2.78,;6.98,-1.44,;10.06,-4.11,;9.29,-5.44,;10.83,-5.44,;11.6,-4.11,;4.53,-.02,;3.07,.46,;1.74,-.31,;.4,.46,;.4,2,;1.74,2.77,;3.07,2,;-.93,-.31,;-.93,-1.85,;-2.26,.46,;-3.6,-.31,;-4.93,.46,;-6.27,-.31,;-7.6,.46,;-7.6,2,;-6.27,2.77,;-4.93,2,;-8.93,2.77,;-8.16,4.1,;-9.7,1.43,;-10.27,3.54,;-11.6,2.77,)|
Show InChI InChI=1S/C29H36F3N3O3S/c1-4-19(3)35-26-15-10-22(28(36)33-18-21-8-13-24(14-9-21)39(37,38)5-2)17-25(26)34-27(35)16-20-6-11-23(12-7-20)29(30,31)32/h8-10,13-15,17,19-20,23H,4-7,11-12,16,18H2,1-3H3,(H,33,36)/t19?,20-,23+
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416470
PNG
(1-ethyl-N-((R)-1-(4-(ethylsulfonyl)phenyl)-2-hydro...)
Show SMILES CCn1c(C[C@H]2CC[C@@H](CC2)C(F)(F)F)nc2cc(ccc12)C(=O)N[C@@H](CO)c1ccc(cc1)S(=O)(=O)CC |wU:5.4,wD:8.11,25.27,(3.85,6.52,;2.34,6.2,;1.87,4.74,;2.77,3.49,;4.31,3.49,;5.08,2.16,;6.62,2.16,;7.39,.82,;6.62,-.51,;5.08,-.51,;4.31,.82,;7.39,-1.85,;6.62,-3.18,;8.16,-3.18,;8.93,-1.85,;1.87,2.24,;.4,2.72,;-.93,1.95,;-2.26,2.72,;-2.26,4.26,;-.93,5.03,;.4,4.26,;-3.6,1.95,;-3.6,.41,;-4.93,2.72,;-6.27,1.95,;-7.6,2.72,;-8.93,1.95,;-6.27,.41,;-4.93,-.36,;-4.93,-1.9,;-6.27,-2.67,;-7.6,-1.9,;-7.6,-.36,;-6.27,-4.21,;-7.81,-4.21,;-4.73,-4.21,;-6.27,-5.75,;-7.6,-6.52,)|
Show InChI InChI=1S/C28H34F3N3O4S/c1-3-34-25-14-9-20(16-23(25)32-26(34)15-18-5-10-21(11-6-18)28(29,30)31)27(36)33-24(17-35)19-7-12-22(13-8-19)39(37,38)4-2/h7-9,12-14,16,18,21,24,35H,3-6,10-11,15,17H2,1-2H3,(H,33,36)/t18-,21-,24-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416503
PNG
(N-(4-(ethylsulfonyl)benzyl)-1-isobutyl-2-((4-(trif...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3n(CC(C)C)c(CN4CCC(CC4)C(F)(F)F)nc3c2)cc1
Show InChI InChI=1S/C28H35F3N4O3S/c1-4-39(37,38)23-8-5-20(6-9-23)16-32-27(36)21-7-10-25-24(15-21)33-26(35(25)17-19(2)3)18-34-13-11-22(12-14-34)28(29,30)31/h5-10,15,19,22H,4,11-14,16-18H2,1-3H3,(H,32,36)
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416504
PNG
((R)-1-cyclopropyl-N-(1-(4-(ethylsulfonyl)phenyl)-2...)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1ccc2n(C3CC3)c(CN3CCC(CC3)C(F)(F)F)nc2c1
Show InChI InChI=1S/C28H33F3N4O4S/c1-2-40(38,39)22-8-3-18(4-9-22)24(17-36)33-27(37)19-5-10-25-23(15-19)32-26(35(25)21-6-7-21)16-34-13-11-20(12-14-34)28(29,30)31/h3-5,8-10,15,20-21,24,36H,2,6-7,11-14,16-17H2,1H3,(H,33,37)/t24-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416523
PNG
(1-cyclopropyl-N-(4-(ethylsulfonyl)benzyl)-2-(4-(tr...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3n(C4CC4)c(nc3c2)C(=O)c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C28H24F3N3O4S/c1-2-39(37,38)22-12-3-17(4-13-22)16-32-27(36)19-7-14-24-23(15-19)33-26(34(24)21-10-11-21)25(35)18-5-8-20(9-6-18)28(29,30)31/h3-9,12-15,21H,2,10-11,16H2,1H3,(H,32,36)
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416419
PNG
(US10301261, Compound IN-5 | US10829448, Compound I...)
Show SMILES CCn1c(Cc2ccc3OC(F)(F)Oc3c2)cc2cc(ccc12)C(=O)N[C@@H](CO)c1ccc(cn1)S(=O)(=O)CC |r|
Show InChI InChI=1S/C28H27F2N3O6S/c1-3-33-20(11-17-5-10-25-26(12-17)39-28(29,30)38-25)14-19-13-18(6-9-24(19)33)27(35)32-23(16-34)22-8-7-21(15-31-22)40(36,37)4-2/h5-10,12-15,23,34H,3-4,11,16H2,1-2H3,(H,32,35)/t23-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416422
PNG
((R)-2-(4-chlorobenzyl)-1-ethyl-N-(1-(5-(ethylsulfo...)
Show SMILES CCn1c(Cc2ccc(Cl)cc2)cc2cc(ccc12)C(=O)N[C@@H](CO)c1ccc(cn1)S(=O)(=O)CC |r|
Show InChI InChI=1S/C27H28ClN3O4S/c1-3-31-22(13-18-5-8-21(28)9-6-18)15-20-14-19(7-12-26(20)31)27(33)30-25(17-32)24-11-10-23(16-29-24)36(34,35)4-2/h5-12,14-16,25,32H,3-4,13,17H2,1-2H3,(H,30,33)/t25-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416424
PNG
((R)-1-ethyl-N-(1-(4-(ethylsulfonyl)phenyl)-2-hydro...)
Show SMILES CCn1c(CN2CCC(CC2)C(F)(F)F)cc2cc(ccc12)C(=O)N[C@@H](CO)c1ccc(cc1)S(=O)(=O)CC |r|
Show InChI InChI=1S/C28H34F3N3O4S/c1-3-34-23(17-33-13-11-22(12-14-33)28(29,30)31)16-21-15-20(7-10-26(21)34)27(36)32-25(18-35)19-5-8-24(9-6-19)39(37,38)4-2/h5-10,15-16,22,25,35H,3-4,11-14,17-18H2,1-2H3,(H,32,36)/t25-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416440
PNG
((R)-1-ethyl-N-(1-(4-(ethylsulfonyl)phenyl)-2-hydro...)
Show SMILES CCn1c(cc2cc(ccc12)C(=O)N[C@@H](CO)c1ccc(cn1)S(=O)(=O)CC)C(=O)c1ccc(cn1)C(F)(F)F |r|
Show InChI InChI=1S/C27H25F3N4O5S/c1-3-34-23-10-5-16(26(37)33-22(15-35)20-9-7-19(14-32-20)40(38,39)4-2)11-17(23)12-24(34)25(36)21-8-6-18(13-31-21)27(28,29)30/h5-14,22,35H,3-4,15H2,1-2H3,(H,33,37)/t22-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416443
PNG
(1-cyclopropyl-N-((R)-1-(4-(ethylsulfonyl)phenyl)-2...)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2n(C3CC3)c(C[C@H]3CC[C@@H](CC3)C(F)(F)F)cc2c1 |wU:27.28,wD:30.35,11.14,(-7.6,-7.11,;-6.27,-6.34,;-6.27,-4.8,;-7.81,-4.8,;-4.73,-4.8,;-6.27,-3.26,;-4.93,-2.49,;-4.93,-.95,;-6.27,-.18,;-7.6,-.95,;-7.6,-2.49,;-6.27,1.36,;-7.6,2.13,;-8.93,1.36,;-4.93,2.13,;-3.6,1.36,;-3.6,-.18,;-2.26,2.13,;-2.26,3.67,;-.93,4.44,;.4,3.67,;1.87,4.14,;2.34,5.61,;2.02,7.11,;3.49,6.64,;2.77,2.9,;4.31,2.9,;5.08,1.56,;6.62,1.56,;7.39,.23,;6.62,-1.1,;5.08,-1.1,;4.31,.23,;7.39,-2.44,;6.62,-3.77,;8.16,-3.77,;8.93,-2.44,;1.87,1.65,;.4,2.13,;-.93,1.36,)|
Show InChI InChI=1S/C29H34F3N3O4S/c1-2-40(38,39)25-11-5-19(6-12-25)26(17-36)34-28(37)21-14-20-15-24(35(23-9-10-23)27(20)33-16-21)13-18-3-7-22(8-4-18)29(30,31)32/h5-6,11-12,14-16,18,22-23,26,36H,2-4,7-10,13,17H2,1H3,(H,34,37)/t18-,22-,26-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416461
PNG
((R)-1-cyclopropyl-2-((4,4-difluorocyclohexyl)metho...)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1ccc2n(C3CC3)c(OCC3CCC(F)(F)CC3)nc2c1
Show InChI InChI=1S/C28H33F2N3O5S/c1-2-39(36,37)22-8-3-19(4-9-22)24(16-34)31-26(35)20-5-10-25-23(15-20)32-27(33(25)21-6-7-21)38-17-18-11-13-28(29,30)14-12-18/h3-5,8-10,15,18,21,24,34H,2,6-7,11-14,16-17H2,1H3,(H,31,35)/t24-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416477
PNG
(1-cyclopropyl-N-((R)-1-(5-(ethylsulfonyl)pyridin-2...)
Show SMILES CCS(=O)(=O)c1ccc(nc1)[C@H](CO)NC(=O)c1ccc2n(C3CC3)c(C[C@H]3CC[C@@H](CC3)C(F)(F)F)nc2c1 |wU:27.28,wD:30.35,11.14,(-7.6,-7.11,;-6.27,-6.34,;-6.27,-4.8,;-7.81,-4.8,;-4.73,-4.8,;-6.27,-3.26,;-4.93,-2.49,;-4.93,-.95,;-6.27,-.18,;-7.6,-.95,;-7.6,-2.49,;-6.27,1.36,;-7.6,2.13,;-8.93,1.36,;-4.93,2.13,;-3.6,1.36,;-3.6,-.18,;-2.26,2.13,;-2.26,3.67,;-.93,4.44,;.4,3.67,;1.87,4.14,;2.34,5.61,;2.02,7.11,;3.49,6.64,;2.77,2.9,;4.31,2.9,;5.08,1.56,;6.62,1.56,;7.39,.23,;6.62,-1.1,;5.08,-1.1,;4.31,.23,;7.39,-2.44,;6.62,-3.77,;8.16,-3.77,;8.93,-2.44,;1.87,1.65,;.4,2.13,;-.93,1.36,)|
Show InChI InChI=1S/C28H33F3N4O4S/c1-2-40(38,39)21-10-11-22(32-15-21)24(16-36)34-27(37)18-5-12-25-23(14-18)33-26(35(25)20-8-9-20)13-17-3-6-19(7-4-17)28(29,30)31/h5,10-12,14-15,17,19-20,24,36H,2-4,6-9,13,16H2,1H3,(H,34,37)/t17-,19-,24-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416482
PNG
(1-cyclopropyl-N-(4-(N-methylsulfamoyl)benzyl)-2-((...)
Show SMILES CNS(=O)(=O)c1ccc(CNC(=O)c2ccc3n(C4CC4)c(C[C@H]4CC[C@@H](CC4)C(F)(F)F)nc3c2)cc1 |wU:23.23,wD:26.30,(-11.6,2.77,;-10.27,3.54,;-8.93,2.77,;-8.16,4.1,;-9.7,1.43,;-7.6,2,;-7.6,.46,;-6.27,-.31,;-4.93,.46,;-3.6,-.31,;-2.26,.46,;-.93,-.31,;-.93,-1.85,;.4,.46,;.4,2,;1.74,2.77,;3.07,2,;4.53,2.47,;5.01,3.94,;4.69,5.44,;6.16,4.97,;5.44,1.23,;6.98,1.23,;7.75,-.11,;9.29,-.11,;10.06,-1.44,;9.29,-2.78,;7.75,-2.78,;6.98,-1.44,;10.06,-4.11,;9.29,-5.44,;10.83,-5.44,;11.6,-4.11,;4.53,-.02,;3.07,.46,;1.74,-.31,;-4.93,2,;-6.27,2.77,)|
Show InChI InChI=1S/C27H31F3N4O3S/c1-31-38(36,37)22-11-4-18(5-12-22)16-32-26(35)19-6-13-24-23(15-19)33-25(34(24)21-9-10-21)14-17-2-7-20(8-3-17)27(28,29)30/h4-6,11-13,15,17,20-21,31H,2-3,7-10,14,16H2,1H3,(H,32,35)/t17-,20-
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416518
PNG
((R)-1-cyclopropyl-N-(1-(4-(ethylsulfonyl)phenyl)-2...)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1ccc2n(C3CC3)c(nc2c1)C(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H26F3N3O5S/c1-2-41(39,40)22-12-5-17(6-13-22)24(16-36)34-28(38)19-7-14-25-23(15-19)33-27(35(25)21-10-11-21)26(37)18-3-8-20(9-4-18)29(30,31)32/h3-9,12-15,21,24,36H,2,10-11,16H2,1H3,(H,34,38)/t24-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416416
PNG
((R)-1-ethyl-N-(1-(4-(ethylsulfonyl)phenyl)-2-hydro...)
Show SMILES CCn1c(Cc2ccc(cc2)C(F)(F)F)cc2cc(ccc12)C(=O)N[C@@H](CO)c1ccc(cc1)S(=O)(=O)CC |r|
Show InChI InChI=1S/C29H29F3N2O4S/c1-3-34-24(15-19-5-10-23(11-6-19)29(30,31)32)17-22-16-21(9-14-27(22)34)28(36)33-26(18-35)20-7-12-25(13-8-20)39(37,38)4-2/h5-14,16-17,26,35H,3-4,15,18H2,1-2H3,(H,33,36)/t26-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416423
PNG
((R)-1-ethyl-N-(1-(4-(ethylsulfonyl)phenyl)-2-hydro...)
Show SMILES CCn1c(Cc2ccc(cn2)C(F)(F)F)cc2cc(ccc12)C(=O)N[C@@H](CO)c1ccc(cc1)S(=O)(=O)CC |r|
Show InChI InChI=1S/C28H28F3N3O4S/c1-3-34-23(15-22-9-8-21(16-32-22)28(29,30)31)14-20-13-19(7-12-26(20)34)27(36)33-25(17-35)18-5-10-24(11-6-18)39(37,38)4-2/h5-14,16,25,35H,3-4,15,17H2,1-2H3,(H,33,36)/t25-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416425
PNG
((R)-1-ethyl-N-(1-(5-(ethylsulfonyl)pyridin-2-yl)-2...)
Show SMILES CCn1c(CN2CCC(CC2)C(F)(F)F)cc2cc(ccc12)C(=O)N[C@@H](CO)c1ccc(cn1)S(=O)(=O)CC
Show InChI InChI=1S/C27H33F3N4O4S/c1-3-34-21(16-33-11-9-20(10-12-33)27(28,29)30)14-19-13-18(5-8-25(19)34)26(36)32-24(17-35)23-7-6-22(15-31-23)39(37,38)4-2/h5-8,13-15,20,24,35H,3-4,9-12,16-17H2,1-2H3,(H,32,36)/t24-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416439
PNG
((R)-2-(4-cyanobenzyl)-1-ethyl-N-(1-(5-(ethylsulfon...)
Show SMILES CCn1c(Cc2ccc(cc2)C#N)cc2cc(ccc12)C(=O)N[C@@H](CO)c1ccc(cn1)S(=O)(=O)CC |r|
Show InChI InChI=1S/C28H28N4O4S/c1-3-32-23(13-19-5-7-20(16-29)8-6-19)15-22-14-21(9-12-27(22)32)28(34)31-26(18-33)25-11-10-24(17-30-25)37(35,36)4-2/h5-12,14-15,17,26,33H,3-4,13,18H2,1-2H3,(H,31,34)/t26-/m0/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416447
PNG
(1-cyclopropyl-N-(4-(ethylsulfonyl)benzyl)-2-(((1r,...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3n(C4CC4)c(O[C@H]4CC[C@@H](CC4)C(F)(F)F)nc3c2)cc1 |wU:23.23,wD:26.30,(-11.6,2.77,;-10.27,3.54,;-8.93,2.77,;-8.16,4.1,;-9.7,1.43,;-7.6,2,;-7.6,.46,;-6.27,-.31,;-4.93,.46,;-3.6,-.31,;-2.26,.46,;-.93,-.31,;-.93,-1.85,;.4,.46,;.4,2,;1.74,2.77,;3.07,2,;4.53,2.47,;5.01,3.94,;4.69,5.44,;6.16,4.97,;5.44,1.23,;6.98,1.23,;7.75,-.11,;9.29,-.11,;10.06,-1.44,;9.29,-2.78,;7.75,-2.78,;6.98,-1.44,;10.06,-4.11,;9.29,-5.44,;10.83,-5.44,;11.6,-4.11,;4.53,-.02,;3.07,.46,;1.74,-.31,;-4.93,2,;-6.27,2.77,)|
Show InChI InChI=1S/C27H30F3N3O4S/c1-2-38(35,36)22-12-3-17(4-13-22)16-31-25(34)18-5-14-24-23(15-18)32-26(33(24)20-8-9-20)37-21-10-6-19(7-11-21)27(28,29)30/h3-5,12-15,19-21H,2,6-11,16H2,1H3,(H,31,34)/t19-,21-
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416449
PNG
(N-(4-(ethylsulfonyl)benzyl)-1-isobutyl-2-(((1r,4r)...)
Show SMILES CCC(C)n1c(O[C@H]2CC[C@H](CC2)C(F)(F)F)nc2cc(ccc12)C(=O)NCc1ccc(cc1)S(=O)(=O)CC |wU:10.13,7.6,(2.47,4.76,;3.98,5.08,;5.01,3.94,;6.52,4.26,;4.53,2.47,;5.44,1.23,;6.98,1.23,;7.75,-.11,;9.29,-.11,;10.06,-1.44,;9.29,-2.78,;7.75,-2.78,;6.98,-1.44,;10.06,-4.11,;9.29,-5.44,;10.83,-5.44,;11.6,-4.11,;4.53,-.02,;3.07,.46,;1.74,-.31,;.4,.46,;.4,2,;1.74,2.77,;3.07,2,;-.93,-.31,;-.93,-1.85,;-2.26,.46,;-3.6,-.31,;-4.93,.46,;-6.27,-.31,;-7.6,.46,;-7.6,2,;-6.27,2.77,;-4.93,2,;-8.93,2.77,;-8.16,4.1,;-9.7,1.43,;-10.27,3.54,;-11.6,2.77,)|
Show InChI InChI=1S/C28H34F3N3O4S/c1-4-18(3)34-25-15-8-20(26(35)32-17-19-6-13-23(14-7-19)39(36,37)5-2)16-24(25)33-27(34)38-22-11-9-21(10-12-22)28(29,30)31/h6-8,13-16,18,21-22H,4-5,9-12,17H2,1-3H3,(H,32,35)/t18?,21-,22+
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416463
PNG
(1-cyclopropyl-N-(4-(ethylsulfonyl)benzyl)-2-(((1r,...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3n(C4CC4)c(C[C@H]4CC[C@@H](CC4)C(F)(F)F)nc3c2)cc1 |wU:23.23,wD:26.30,(-11.6,8.98,;-10.27,9.75,;-8.93,8.98,;-8.16,10.31,;-9.7,7.64,;-7.6,8.21,;-7.6,6.67,;-6.27,5.9,;-4.93,6.67,;-3.6,5.9,;-2.26,6.67,;-.93,5.9,;-.93,4.36,;.4,6.67,;.4,8.21,;1.74,8.98,;3.07,8.21,;4.53,8.68,;5.01,10.15,;4.69,11.66,;6.16,11.18,;5.44,7.44,;6.98,7.44,;7.75,6.1,;9.29,6.1,;10.06,4.77,;9.29,3.44,;7.75,3.44,;6.98,4.77,;10.06,2.1,;9.29,.77,;10.83,.77,;11.6,2.1,;4.53,6.19,;3.07,6.67,;1.74,5.9,;-4.93,8.21,;-6.27,8.98,)|
Show InChI InChI=1S/C28H32F3N3O3S/c1-2-38(36,37)23-12-5-19(6-13-23)17-32-27(35)20-7-14-25-24(16-20)33-26(34(25)22-10-11-22)15-18-3-8-21(9-4-18)28(29,30)31/h5-7,12-14,16,18,21-22H,2-4,8-11,15,17H2,1H3,(H,32,35)/t18-,21-
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM416469
PNG
(1-cyclopropyl-N-((S)-1-(4-(ethylsulfonyl)phenyl)-2...)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@@H](CO)NC(=O)c1ccc2n(C3CC3)c(C[C@H]3CC[C@@H](CC3)C(F)(F)F)nc2c1 |wU:27.28,11.14,wD:30.35,(-7.6,-7.11,;-6.27,-6.34,;-6.27,-4.8,;-7.81,-4.8,;-4.73,-4.8,;-6.27,-3.26,;-4.93,-2.49,;-4.93,-.95,;-6.27,-.18,;-7.6,-.95,;-7.6,-2.49,;-6.27,1.36,;-7.6,2.13,;-8.93,1.36,;-4.93,2.13,;-3.6,1.36,;-3.6,-.18,;-2.26,2.13,;-2.26,3.67,;-.93,4.44,;.4,3.67,;1.87,4.14,;2.34,5.61,;2.02,7.11,;3.49,6.64,;2.77,2.9,;4.31,2.9,;5.08,1.56,;6.62,1.56,;7.39,.23,;6.62,-1.1,;5.08,-1.1,;4.31,.23,;7.39,-2.44,;6.62,-3.77,;8.16,-3.77,;8.93,-2.44,;1.87,1.65,;.4,2.13,;-.93,1.36,)|
Show InChI InChI=1S/C29H34F3N3O4S/c1-2-40(38,39)23-12-5-19(6-13-23)25(17-36)34-28(37)20-7-14-26-24(16-20)33-27(35(26)22-10-11-22)15-18-3-8-21(9-4-18)29(30,31)32/h5-7,12-14,16,18,21-22,25,36H,2-4,8-11,15,17H2,1H3,(H,34,37)/t18-,21-,25-/m1/s1
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Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL...

US Patent US10301261 (2019)


BindingDB Entry DOI: 10.7270/Q2CZ39H8
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%