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Compile Data Set for Download or QSAR

Found 1301 hits with Last Name = 'dillard' and Initial = 'lw'   
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
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50266051
PNG
((4-(furan-2-yl)-2-(2-(thiophen-2-yl)ethylamino)thi...)
Show SMILES O=C(c1sc(NCCc2cccs2)nc1-c1ccco1)c1ccccc1
Show InChI InChI=1S/C20H16N2O2S2/c23-18(14-6-2-1-3-7-14)19-17(16-9-4-12-24-16)22-20(26-19)21-11-10-15-8-5-13-25-15/h1-9,12-13H,10-11H2,(H,21,22)
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12n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 378-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.066
BindingDB Entry DOI: 10.7270/Q2348K6P
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50266020
PNG
((4-(furan-2-yl)-2-(furan-2-ylmethylamino)thiazol-5...)
Show SMILES O=C(c1sc(NCc2ccco2)nc1-c1ccco1)c1ccccc1
Show InChI InChI=1S/C19H14N2O3S/c22-17(13-6-2-1-3-7-13)18-16(15-9-5-11-24-15)21-19(25-18)20-12-14-8-4-10-23-14/h1-11H,12H2,(H,20,21)
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43n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 378-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.066
BindingDB Entry DOI: 10.7270/Q2348K6P
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50266021
PNG
((4-(furan-2-yl)-2-(thiophen-2-ylmethylamino)thiazo...)
Show SMILES O=C(c1sc(NCc2cccs2)nc1-c1ccco1)c1ccccc1
Show InChI InChI=1S/C19H14N2O2S2/c22-17(13-6-2-1-3-7-13)18-16(15-9-4-10-23-15)21-19(25-18)20-12-14-8-5-11-24-14/h1-11H,12H2,(H,20,21)
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54n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 378-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.066
BindingDB Entry DOI: 10.7270/Q2348K6P
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50266022
PNG
((2-(2-(benzo[d][1,3]dioxol-5-yl)ethylamino)-4-(fur...)
Show SMILES O=C(c1sc(NCCc2ccc3OCOc3c2)nc1-c1ccco1)c1ccccc1
Show InChI InChI=1S/C23H18N2O4S/c26-21(16-5-2-1-3-6-16)22-20(18-7-4-12-27-18)25-23(30-22)24-11-10-15-8-9-17-19(13-15)29-14-28-17/h1-9,12-13H,10-11,14H2,(H,24,25)
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61n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 378-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.066
BindingDB Entry DOI: 10.7270/Q2348K6P
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50266019
PNG
((2-(3,4-difluorobenzylamino)-4-(furan-2-yl)thiazol...)
Show SMILES Fc1ccc(CNc2nc(-c3ccco3)c(s2)C(=O)c2ccccc2)cc1F
Show InChI InChI=1S/C21H14F2N2O2S/c22-15-9-8-13(11-16(15)23)12-24-21-25-18(17-7-4-10-27-17)20(28-21)19(26)14-5-2-1-3-6-14/h1-11H,12H2,(H,24,25)
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64n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 378-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.066
BindingDB Entry DOI: 10.7270/Q2348K6P
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50265981
PNG
((4-(furan-2-yl)-2-(methylamino)thiazol-5-yl)(pheny...)
Show SMILES CNc1nc(-c2ccco2)c(s1)C(=O)c1ccccc1
Show InChI InChI=1S/C15H12N2O2S/c1-16-15-17-12(11-8-5-9-19-11)14(20-15)13(18)10-6-3-2-4-7-10/h2-9H,1H3,(H,16,17)
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67n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 378-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.066
BindingDB Entry DOI: 10.7270/Q2348K6P
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50266084
PNG
((2-(benzyl(furan-2-ylmethyl)amino)-4-(furan-2-yl)t...)
Show SMILES O=C(c1sc(nc1-c1ccco1)N(Cc1ccco1)Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H20N2O3S/c29-24(20-11-5-2-6-12-20)25-23(22-14-8-16-31-22)27-26(32-25)28(18-21-13-7-15-30-21)17-19-9-3-1-4-10-19/h1-16H,17-18H2
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88n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 378-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.066
BindingDB Entry DOI: 10.7270/Q2348K6P
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50265982
PNG
((4-(furan-2-yl)-2-(isobutylamino)thiazol-5-yl)(phe...)
Show SMILES CC(C)CNc1nc(-c2ccco2)c(s1)C(=O)c1ccccc1
Show InChI InChI=1S/C18H18N2O2S/c1-12(2)11-19-18-20-15(14-9-6-10-22-14)17(23-18)16(21)13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,19,20)
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89n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 378-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.066
BindingDB Entry DOI: 10.7270/Q2348K6P
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317849
PNG
( (S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-i...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(C[C@H]4CC[C@@H](CC4)C(F)(F)F)Cc3c2)cc1 |r,wU:26.29,wD:23.22,17.17,(10.83,-2.3,;9.5,-3.07,;8.16,-2.3,;8.93,-.96,;7.39,-3.63,;6.83,-1.53,;5.5,-2.3,;4.16,-1.53,;4.16,.01,;2.83,.78,;1.49,.01,;.16,.78,;.16,2.32,;-1.17,.01,;-1.17,-1.53,;-2.51,-2.3,;-3.84,-1.53,;-5.3,-2,;-5.7,-3.49,;-7.19,-3.89,;-4.61,-4.58,;-6.21,-.76,;-7.75,-.76,;-8.52,.58,;-7.75,1.91,;-8.52,3.24,;-10.06,3.24,;-10.83,1.91,;-10.06,.58,;-10.83,4.58,;-12.37,4.58,;-10.06,5.91,;-9.29,4.58,;-5.3,.49,;-3.84,.01,;-2.51,.78,;5.5,.78,;6.83,.01,)|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317850
PNG
(US9624217, Compound 3)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(Cc4ccc(Cl)cc4)Cc3c2)cc1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317851
PNG
(US9624217, Compound 4)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(Cc4ccc(cc4)C#N)Cc3c2)cc1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317852
PNG
(US9624217, Compound 5)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(Cc4ccc(OC(F)F)cc4)Cc3c2)cc1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317853
PNG
(S-N-(4-(ethylsulfonyl)benzyl)-7-isopropyl-6-(4-(tr...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(Cc3c2)c2nccc(n2)C(F)(F)F)cc1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317854
PNG
(US9624217, Compound 7)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(Cc4ccc(F)cc4)Cc3c2)cc1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317855
PNG
(US9624217, Compound 8)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(Cc3c2)c2ncc(cn2)C(F)(F)F)cc1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317856
PNG
((S)-6-(4-chlorobenzyl)-N-(4-(ethylsulfonyl)benzyl)...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(Cc4ccc(Cl)cc4)C(=O)c3c2)cc1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317857
PNG
(US9624217, Compound 10)
Show SMILES CCOC(=O)c1cnc(nc1C(F)(F)F)N1Cc2cc(cnc2[C@@H]1C(C)C)C(=O)NCc1ccc(cc1)S(=O)(=O)CC |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317862
PNG
(US9624217, Compound 15 | tert-butyl (S)-3-((4-(eth...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(Cc3c2)C(=O)OC(C)(C)C)cc1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317864
PNG
(US9624217, Compound 17)
Show SMILES CC(C)[C@@H]1N(Cc2ccc(Cl)cc2)Cc2cc(cnc12)C(=O)NCc1ccc(cc1)S(C)(=O)=O |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317867
PNG
(US9624217, Compound 20)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(C[C@H]4CC[C@@H](CC4)C(F)(F)F)Cc3c2)cc1 |r,wU:26.29,wD:23.22,17.17,(11.6,-2.96,;10.27,-3.73,;8.93,-2.96,;9.7,-1.63,;8.16,-4.3,;7.6,-2.19,;6.27,-2.96,;4.93,-2.19,;4.93,-.65,;3.6,.12,;2.26,-.65,;.93,.12,;.93,1.66,;-.4,-.65,;-.4,-2.19,;-1.74,-2.96,;-3.07,-2.19,;-4.54,-2.67,;-4.93,-4.16,;-6.42,-4.56,;-3.84,-5.25,;-5.44,-1.42,;-6.98,-1.42,;-7.75,-.09,;-6.98,1.24,;-7.75,2.58,;-9.29,2.58,;-10.06,1.24,;-9.29,-.09,;-10.06,3.91,;-9.29,5.25,;-11.6,3.91,;-10.83,5.25,;-4.54,-.18,;-3.07,-.65,;-1.74,.12,;6.27,.12,;7.6,-.65,)|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317869
PNG
(US9624217, Compound 22)
Show SMILES CC(C)[C@@H]1N(Cc2ccc(cc2)C(F)(F)F)Cc2cc(cnc12)C(=O)NCc1ccc(cc1)S(C)(=O)=O |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317871
PNG
(US9624217, Compound 24)
Show SMILES CC(C)[C@@H]1N(Cc2ccc(F)cc2)Cc2cc(cnc12)C(=O)NCc1ccc(cc1)S(C)(=O)=O |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317872
PNG
(US9624217, Compound 25)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(Cc3c2)C(=O)OCc2ccc(Cl)cc2)cc1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317874
PNG
(US9624217, Compound 27)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(Cc4ccc(cn4)C(F)(F)F)Cc3c2)cc1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317875
PNG
(US9624217, Compound 28)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(Cc4ccc(Cl)cc4)[C@H](C)c3c2)cc1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317876
PNG
(US9624217, Compound 29)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(Cc4ccc(Cl)cc4)[C@@H](C)c3c2)cc1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317877
PNG
(US9624217, Compound 30)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(Cc4ccc(cc4)C(F)(F)F)[C@H](C)c3c2)cc1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317878
PNG
(US9624217, Compound 31)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(Cc4ccc(cc4)C(F)(F)F)[C@@H](C)c3c2)cc1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317879
PNG
(US9624217, Compound 32)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(Cc4ccc(cc4)C(F)(F)F)C(=O)c3c2)cc1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM317956
PNG
(US9624217, Compound 109)
Show SMILES CCS(=O)(=O)N1CCC(CNC(=O)c2cnc3[C@H](C(C)C)N(Cc4ccc(cc4)C(F)(F)F)Cc3c2)CC1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9624217 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q29P33RJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM329656
PNG
(US9663515, Compound 12)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@@H](COC(N)=O)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:33.37,wD:30.30,11.17,24.25,(12.31,-2.95,;10.98,-3.72,;9.65,-2.95,;8.88,-4.28,;10.42,-1.61,;8.31,-2.18,;6.93,-2.92,;5.6,-2.15,;5.6,-.61,;6.93,.16,;8.27,-.61,;4.26,.16,;4.26,1.7,;5.6,2.47,;5.6,4.01,;6.93,4.78,;4.27,4.78,;2.93,-.61,;1.6,.16,;1.6,1.7,;.26,-.61,;.26,-2.15,;-1.07,-2.92,;-2.4,-2.15,;-3.87,-2.62,;-4.64,-3.96,;-5.97,-4.73,;-3.87,-5.29,;-4.77,-1.38,;-6.31,-1.38,;-7.08,-.04,;-6.31,1.29,;-7.08,2.62,;-8.62,2.62,;-9.39,1.29,;-8.62,-.04,;-9.39,3.96,;-8.62,5.29,;-10.93,3.96,;-10.16,5.29,;-3.87,-.13,;-2.4,-.61,;-1.07,.16,)|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9663515 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q21N837W
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM329658
PNG
(US9663515, Compound 14)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](COCC(O)=O)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:31.31,11.18,wD:34.38,25.26,(12.31,-2.95,;10.98,-3.72,;9.65,-2.95,;8.88,-4.28,;10.42,-1.61,;8.31,-2.18,;6.93,-2.92,;5.6,-2.15,;5.6,-.61,;6.93,.16,;8.27,-.61,;4.26,.16,;4.26,1.7,;2.93,2.47,;2.93,4.01,;1.6,4.78,;1.6,6.32,;.26,4.01,;2.93,-.61,;1.6,.16,;1.6,1.7,;.26,-.61,;.26,-2.15,;-1.07,-2.92,;-2.4,-2.15,;-3.87,-2.62,;-4.64,-3.96,;-5.97,-4.73,;-3.87,-5.29,;-4.77,-1.38,;-6.31,-1.38,;-7.08,-.04,;-8.62,-.04,;-9.39,1.29,;-8.62,2.62,;-7.08,2.62,;-6.31,1.29,;-9.39,3.96,;-8.62,5.29,;-10.93,3.96,;-10.16,5.29,;-3.87,-.13,;-2.4,-.61,;-1.07,.16,)|
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Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9663515 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q21N837W
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM329659
PNG
(US9663515, Compound 15)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](COC)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:31.35,11.15,wD:28.28,22.23,(12.31,-2.95,;10.98,-3.72,;9.65,-2.95,;8.88,-4.28,;10.42,-1.61,;8.31,-2.18,;6.93,-2.92,;5.6,-2.15,;5.6,-.61,;6.93,.16,;8.27,-.61,;4.26,.16,;4.26,1.7,;2.93,2.47,;2.93,4.01,;2.93,-.61,;1.6,.16,;1.6,1.7,;.26,-.61,;.26,-2.15,;-1.07,-2.92,;-2.4,-2.15,;-3.87,-2.62,;-4.64,-3.96,;-5.97,-4.73,;-3.87,-5.29,;-4.77,-1.38,;-6.31,-1.38,;-7.08,-.04,;-6.31,1.29,;-7.08,2.62,;-8.62,2.62,;-9.39,1.29,;-8.62,-.04,;-9.39,3.96,;-8.62,5.29,;-10.93,3.96,;-10.16,5.29,;-3.87,-.13,;-2.4,-.61,;-1.07,.16,)|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9663515 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q21N837W
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM329660
PNG
(US9663515, Compound 16)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](COC(N)=O)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:33.37,11.17,wD:30.30,24.25,(12.31,-2.95,;10.98,-3.72,;9.65,-2.95,;8.88,-4.28,;10.42,-1.61,;8.31,-2.18,;6.93,-2.92,;5.6,-2.15,;5.6,-.61,;6.93,.16,;8.27,-.61,;4.26,.16,;4.26,1.7,;5.6,2.47,;5.6,4.01,;6.93,4.78,;4.27,4.78,;2.93,-.61,;1.6,.16,;1.6,1.7,;.26,-.61,;.26,-2.15,;-1.07,-2.92,;-2.4,-2.15,;-3.87,-2.62,;-4.64,-3.96,;-5.97,-4.73,;-3.87,-5.29,;-4.77,-1.38,;-6.31,-1.38,;-7.08,-.04,;-6.31,1.29,;-7.08,2.62,;-8.62,2.62,;-9.39,1.29,;-8.62,-.04,;-9.39,3.96,;-8.62,5.29,;-10.93,3.96,;-10.16,5.29,;-3.87,-.13,;-2.4,-.61,;-1.07,.16,)|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9663515 (2017)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q21N837W
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM351559
PNG
(US9796710, Compound 1)
Show SMILES CCS(=O)(=O)c1ccc(nc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@@H]3CC[C@H](OC3)C(F)(F)F)Cc2c1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9796710 (2017)


Article DOI: 10.1021/jm0492094
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM351562
PNG
(US9796710, Compound 2)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@@H]3CC[C@H](OC3)C(F)(F)F)Cc2c1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9796710 (2017)


Article DOI: 10.1021/jm0492094
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM351564
PNG
(US9796710, Compound 3)
Show SMILES CC[C@@H]1N(C[C@H]2CC[C@H](OC2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](CO)c1ccc(cn1)S(=O)(=O)CC |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9796710 (2017)


Article DOI: 10.1021/jm0492094
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM351594
PNG
(US9796710, Compound 4 | US9796710, Compound 5)
Show SMILES CCS(=O)(=O)c1ccc(nc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](OC3)C(F)(F)F)Cc2c1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9796710 (2017)


Article DOI: 10.1021/jm0492094
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM351594
PNG
(US9796710, Compound 4 | US9796710, Compound 5)
Show SMILES CCS(=O)(=O)c1ccc(nc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](OC3)C(F)(F)F)Cc2c1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9796710 (2017)


Article DOI: 10.1021/jm0492094
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM351613
PNG
(US9796710, Compound 7)
Show SMILES CCS(=O)(=O)c1ccc(cc1)C(C)(CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:31.35,wD:28.28,22.23,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;4.2,-1.3,;4.2,1.78,;5.53,2.55,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.33,-4.03,;-5.82,-4.43,;-3.24,-5.12,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,)|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9796710 (2017)


Article DOI: 10.1021/jm0492094
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM351616
PNG
(US9796710, Compound 8)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@H](CC3)C(F)(F)F)Cc2c1 |r,wU:27.27,30.34,11.14,wD:21.22,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;4.2,1.78,;5.53,2.55,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.33,-4.03,;-5.82,-4.43,;-3.24,-5.12,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-8.69,.04,;-9.46,1.37,;-8.69,2.7,;-7.15,2.7,;-6.38,1.37,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,)|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9796710 (2017)


Article DOI: 10.1021/jm0492094
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM351624
PNG
(US9796710, Compound 10)
Show SMILES CC[C@@H]1N(C[C@H]2CC[C@@H](OC2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](CO)c1ccc(cc1)S(=O)(=O)CC |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9796710 (2017)


Article DOI: 10.1021/jm0492094
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM351628
PNG
(US9796710, Compound 11)
Show SMILES CC[C@@H]1N(C[C@@H]2CC[C@H](OC2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](CO)c1ccc(cc1)S(=O)(=O)CC |r|
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Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9796710 (2017)


Article DOI: 10.1021/jm0492094
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM351630
PNG
(US9796710, Compound 13)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](COC)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:30.34,11.14,wD:27.27,21.22,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;4.2,1.78,;5.53,2.55,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.37,-4.17,;-5.83,-5.02,;-7.29,-4.17,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,)|
PDB

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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9796710 (2017)


Article DOI: 10.1021/jm0492094
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM351635
PNG
(US9796710, Compound 14)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@@H]3CC[C@H](CO3)C(F)(F)F)Cc2c1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9796710 (2017)


Article DOI: 10.1021/jm0492094
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM351638
PNG
(US9796710, Compound 15)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CO3)C(F)(F)F)Cc2c1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9796710 (2017)


Article DOI: 10.1021/jm0492094
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM351642
PNG
(US9796710, Compound 18)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@@H]3CC[C@@H](CO3)C(F)(F)F)Cc2c1 |r|
PDB

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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9796710 (2017)


Article DOI: 10.1021/jm0492094
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM351643
PNG
(US9796710, Compound 19)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@@H](Cc3ccccc3)N(CC(F)(F)F)Cc2c1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9796710 (2017)


Article DOI: 10.1021/jm0492094
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM351651
PNG
(US9796710, Compound 21)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@H](CO3)C(F)(F)F)Cc2c1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9796710 (2017)


Article DOI: 10.1021/jm0492094
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM351687
PNG
(US9796710, Compound 22)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](Cc3ccccc3)N(CC(F)(F)F)Cc2c1 |r|
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<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent




US Patent US9796710 (2017)


Article DOI: 10.1021/jm0492094
More data for this
Ligand-Target Pair
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