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Patent code US10221146

Compile Data Set for Download or QSAR

Found 424 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
TBD


(Homo sapiens (Human))
BDBM352621
PNG
((R)-tert-butyl (2-(2- (oxazolidin-3-yl)-2- oxoethy...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc2O[C@H](CC(=O)N3CCOC3)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H28F3N3O7S/c1-24(2,3)38-23(33)29-17-7-8-21-20(12-17)31(14-18(37-21)13-22(32)30-9-10-36-15-30)39(34,35)19-6-4-5-16(11-19)25(26,27)28/h4-8,11-12,18H,9-10,13-15H2,1-3H3,(H,29,33)/t18-/m1/s1
PDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.96n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352910
PNG
(US9809561, 115B)
Show SMILES COc1cc(ccc1F)S(=O)(=O)N1C[C@@H](CNC(C)=O)Cc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc12
Show InChI InChI=1S/C24H27F4N3O6S/c1-14(32)29-12-15-9-16-5-6-17(30-22(33)37-23(2,3)24(26,27)28)10-20(16)31(13-15)38(34,35)18-7-8-19(25)21(11-18)36-4/h5-8,10-11,15H,9,12-13H2,1-4H3,(H,29,32)(H,30,33)/t15-/m1/s1
PDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.03n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352646
PNG
((S)-neopentyl (2-(2- (methylamino)-2- oxoethyl)-4-...)
Show SMILES CNC(=O)C[C@H]1CN(c2cc(NC(=O)OCC(C)(C)C)ccc2O1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H28F3N3O6S/c1-23(2,3)14-35-22(32)29-16-8-9-20-19(11-16)30(13-17(36-20)12-21(31)28-4)37(33,34)18-7-5-6-15(10-18)24(25,26)27/h5-11,17H,12-14H2,1-4H3,(H,28,31)(H,29,32)/t17-/m0/s1
PDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.11n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352591
PNG
((S)-methyl 2-(6-((tert- butoxycarbonyl)amino)-4-((...)
Show SMILES COC(=O)C[C@H]1CN(c2cc(NC(=O)OC(C)(C)C)ccc2O1)S(=O)(=O)c1ccc(F)c(OC)c1
Show InChI InChI=1S/C23H27FN2O8S/c1-23(2,3)34-22(28)25-14-6-9-19-18(10-14)26(13-15(33-19)11-21(27)32-5)35(29,30)16-7-8-17(24)20(12-16)31-4/h6-10,12,15H,11,13H2,1-5H3,(H,25,28)/t15-/m0/s1
PDB

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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.15n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352589
PNG
((S)-methyl 2-(6-((tert- butoxycarbonyl)amino)-4-((...)
Show SMILES COC(=O)C[C@H]1CN(c2cc(NC(=O)OC(C)(C)C)ccc2O1)S(=O)(=O)c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C22H24ClFN2O7S/c1-22(2,3)33-21(28)25-13-5-8-19-18(9-13)26(12-14(32-19)10-20(27)31-4)34(29,30)15-6-7-17(24)16(23)11-15/h5-9,11,14H,10,12H2,1-4H3,(H,25,28)/t14-/m0/s1
PDB

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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.24n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352725
PNG
(US9809561, 49 | tert-butyl (2-(cyanomethyl)-4-((3-...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc2OC(CC#N)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H22F3N3O5S/c1-21(2,3)33-20(29)27-15-7-8-19-18(12-15)28(13-16(32-19)9-10-26)34(30,31)17-6-4-5-14(11-17)22(23,24)25/h4-8,11-12,16H,9,13H2,1-3H3,(H,27,29)
PDB

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PC sid
UniChem
US Patent
n/an/a 2.46n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352638
PNG
((S)-methyl 3-(2-(6-((tert- butoxycarbonyl) amino)-...)
Show SMILES COC(=O)CCNC(=O)C[C@H]1CN(c2cc(NC(=O)OC(C)(C)C)ccc2O1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C26H30F3N3O8S/c1-25(2,3)40-24(35)31-17-8-9-21-20(13-17)32(15-18(39-21)14-22(33)30-11-10-23(34)38-4)41(36,37)19-7-5-6-16(12-19)26(27,28)29/h5-9,12-13,18H,10-11,14-15H2,1-4H3,(H,30,33)(H,31,35)/t18-/m0/s1
PDB

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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.53n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352645
PNG
((S)-tert-butyl (2-(2- (oxazolidin-3-yl)-2- oxoethy...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc2O[C@@H](CC(=O)N3CCOC3)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H28F3N3O7S/c1-24(2,3)38-23(33)29-17-7-8-21-20(12-17)31(14-18(37-21)13-22(32)30-9-10-36-15-30)39(34,35)19-6-4-5-16(11-19)25(26,27)28/h4-8,11-12,18H,9-10,13-15H2,1-3H3,(H,29,33)/t18-/m0/s1
PDB

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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.56n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352512
PNG
((S)-1,1,1-trifluoro-2-methylpropan-2-yl (4-((4-flu...)
Show SMILES CNS(=O)(=O)NC[C@H]1CN(c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H24F4N4O7S2/c1-20(2,21(23,24)25)36-19(30)28-14-6-9-18-17(10-14)29(12-15(35-18)11-27-38(33,34)26-3)37(31,32)16-7-4-13(22)5-8-16/h4-10,15,26-27H,11-12H2,1-3H3,(H,28,30)/t15-/m0/s1
PDB

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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.72n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352785
PNG
((S)-tert-butyl (2-((2H-1,2,3-triazol-2- yl)methyl)...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc2O[C@@H](Cn3nccn3)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H24F3N5O5S/c1-22(2,3)36-21(32)29-16-7-8-20-19(12-16)30(13-17(35-20)14-31-27-9-10-28-31)37(33,34)18-6-4-5-15(11-18)23(24,25)26/h4-12,17H,13-14H2,1-3H3,(H,29,32)/t17-/m1/s1
PDB

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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.78n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352784
PNG
((S)-tert-butyl (2-((1H-1,2,3-triazol-1- yl)methyl)...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc2O[C@@H](Cn3ccnn3)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H24F3N5O5S/c1-22(2,3)36-21(32)28-16-7-8-20-19(12-16)31(14-17(35-20)13-30-10-9-27-29-30)37(33,34)18-6-4-5-15(11-18)23(24,25)26/h4-12,17H,13-14H2,1-3H3,(H,28,32)/t17-/m0/s1
PDB

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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.80n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352619
PNG
((S)-tert-butyl (4-((3-chloro-4- fluorophenyl) sul...)
Show SMILES CNC(=O)C[C@H]1CN(c2cc(NC(=O)OC(C)(C)C)ccc2O1)S(=O)(=O)c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C22H25ClFN3O6S/c1-22(2,3)33-21(29)26-13-5-8-19-18(9-13)27(12-14(32-19)10-20(28)25-4)34(30,31)15-6-7-17(24)16(23)11-15/h5-9,11,14H,10,12H2,1-4H3,(H,25,28)(H,26,29)/t14-/m0/s1
PDB

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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.81n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352481
PNG
((R)-tert-butyl (2-(hydroxymethyl)-4-((3-(trifluoro...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc2O[C@@H](CO)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H23F3N2O6S/c1-20(2,3)32-19(28)25-14-7-8-18-17(10-14)26(11-15(12-27)31-18)33(29,30)16-6-4-5-13(9-16)21(22,23)24/h4-10,15,27H,11-12H2,1-3H3,(H,25,28)/t15-/m1/s1
PDB

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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 3.01n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352782
PNG
((S)-tert-butyl (2-((1H-1,2,4-triazol-1- yl)methyl)...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc2O[C@@H](Cn3cncn3)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H24F3N5O5S/c1-22(2,3)36-21(32)29-16-7-8-20-19(10-16)31(12-17(35-20)11-30-14-27-13-28-30)37(33,34)18-6-4-5-15(9-18)23(24,25)26/h4-10,13-14,17H,11-12H2,1-3H3,(H,29,32)/t17-/m0/s1
PDB

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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 3.04n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352537
PNG
((S)-1,1,1-trifluoro-2-methylpropan-2-yl (4-((3,4-d...)
Show SMILES CNS(=O)(=O)NC[C@H]1CN(c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)S(=O)(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C21H23F5N4O7S2/c1-20(2,21(24,25)26)37-19(31)29-12-4-7-18-17(8-12)30(11-13(36-18)10-28-39(34,35)27-3)38(32,33)14-5-6-15(22)16(23)9-14/h4-9,13,27-28H,10-11H2,1-3H3,(H,29,31)/t13-/m0/s1
PDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 3.04n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352849
PNG
(US9809561, 92)
Show SMILES CC(C)(OC(=O)Nc1ccc2O[C@@H](CCC#N)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H21F6N3O5S/c1-21(2,23(27,28)29)37-20(33)31-15-8-9-19-18(12-15)32(13-16(36-19)6-4-10-30)38(34,35)17-7-3-5-14(11-17)22(24,25)26/h3,5,7-9,11-12,16H,4,6,13H2,1-2H3,(H,31,33)/t16-/m0/s1
PDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 3.11n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352748
PNG
((S)-tert-butyl (2-(2-acetamido-2- methylpropyl)-4-...)
Show SMILES CC(=O)NC(C)(C)C[C@H]1CN(c2cc(NC(=O)OC(C)(C)C)ccc2O1)S(=O)(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C25H31F2N3O6S/c1-15(31)29-25(5,6)13-17-14-30(37(33,34)18-8-9-19(26)20(27)12-18)21-11-16(7-10-22(21)35-17)28-23(32)36-24(2,3)4/h7-12,17H,13-14H2,1-6H3,(H,28,32)(H,29,31)/t17-/m0/s1
PDB

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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 3.13n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352590
PNG
((S)-methyl 2-(6-((tert- butoxycarbonyl)amino)-4-((...)
Show SMILES COC(=O)C[C@H]1CN(c2cc(NC(=O)OC(C)(C)C)ccc2O1)S(=O)(=O)c1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C23H24F4N2O7S/c1-22(2,3)36-21(31)28-13-5-8-19-18(9-13)29(12-14(35-19)10-20(30)34-4)37(32,33)15-6-7-17(24)16(11-15)23(25,26)27/h5-9,11,14H,10,12H2,1-4H3,(H,28,31)/t14-/m0/s1
PDB

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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 3.13n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM359684
PNG
((R)-tert-butyl (2-((pyridin-2-ylsulfonyl)methyl)-4...)
Show SMILES CNS(=O)(=O)C[C@H]1CN(c2cc(NC(=O)OC(C)(C)C)ccc2O1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H26F3N3O7S2/c1-21(2,3)35-20(29)27-15-8-9-19-18(11-15)28(12-16(34-19)13-36(30,31)26-4)37(32,33)17-7-5-6-14(10-17)22(23,24)25/h5-11,16,26H,12-13H2,1-4H3,(H,27,29)/t16-/m1/s1
PDB

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UniChem
US Patent
n/an/a 3.28n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352821
PNG
(1,1,1-trifluoro-2-methylpropan-2-yl ((R or S)-4-((...)
Show SMILES CCn1cc(c(Cl)n1)S(=O)(=O)N1C[C@H](Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc12)[C@@H](O)C(F)(F)F
Show InChI InChI=1S/C20H21ClF6N4O6S/c1-4-30-9-14(16(21)29-30)38(34,35)31-8-13(15(32)19(22,23)24)36-12-6-5-10(7-11(12)31)28-17(33)37-18(2,3)20(25,26)27/h5-7,9,13,15,32H,4,8H2,1-3H3,(H,28,33)/t13-,15+/m0/s1
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US Patent
n/an/a 3.33n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352744
PNG
((R)-1,1,1-trifluoro-2-methylpropan-2-yl (2-(2-(2-o...)
Show SMILES CC(C)(OC(=O)Nc1ccc2O[C@H](CCN3CCCC3=O)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H27F6N3O6S/c1-24(2,26(30,31)32)41-23(37)33-17-8-9-21-20(14-17)35(15-18(40-21)10-12-34-11-4-7-22(34)36)42(38,39)19-6-3-5-16(13-19)25(27,28)29/h3,5-6,8-9,13-14,18H,4,7,10-12,15H2,1-2H3,(H,33,37)/t18-/m1/s1
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n/an/a 3.42n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352908
PNG
(2,2,2-trifluoro-1,1- dimethylethyl (1-{[2- (triflu...)
Show SMILES CC(C)(OC(=O)Nc1ccc2CCCN(c2c1)S(=O)(=O)c1ccnc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H19F6N3O4S/c1-18(2,20(24,25)26)33-17(30)28-13-6-5-12-4-3-9-29(15(12)10-13)34(31,32)14-7-8-27-16(11-14)19(21,22)23/h5-8,10-11H,3-4,9H2,1-2H3,(H,28,30)
PDB

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n/an/a 3.46n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352746
PNG
((S)-tert-butyl (2-(2-acetamido-2-methylpropyl)-4-(...)
Show SMILES CC(=O)NC(C)(C)C[C@H]1CN(c2cc(NC(=O)OC(C)(C)C)ccc2O1)S(=O)(=O)c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C25H31ClFN3O6S/c1-15(31)29-25(5,6)13-17-14-30(37(33,34)18-8-9-20(27)19(26)12-18)21-11-16(7-10-22(21)35-17)28-23(32)36-24(2,3)4/h7-12,17H,13-14H2,1-6H3,(H,28,32)(H,29,31)/t17-/m0/s1
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n/an/a 3.49n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352775
PNG
(US9809561, 58 | tert-butyl (2-(2-hydroxyethyl)-4-(...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc2OC(CCO)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N2O6S/c1-21(2,3)33-20(29)26-15-7-8-19-18(12-15)27(13-16(32-19)9-10-28)34(30,31)17-6-4-5-14(11-17)22(23,24)25/h4-8,11-12,16,28H,9-10,13H2,1-3H3,(H,26,29)
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n/an/a 3.56n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352613
PNG
((S)-tert-butyl (2-(2- amino-2-oxoethyl)-4- ((3-(tr...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc2O[C@@H](CC(N)=O)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H24F3N3O6S/c1-21(2,3)34-20(30)27-14-7-8-18-17(10-14)28(12-15(33-18)11-19(26)29)35(31,32)16-6-4-5-13(9-16)22(23,24)25/h4-10,15H,11-12H2,1-3H3,(H2,26,29)(H,27,30)/t15-/m0/s1
PDB

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n/an/a 3.66n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352588
PNG
((S)-methyl 2-(6-((tert-butoxycarbonyl)amino)-4-((3...)
Show SMILES COC(=O)C[C@H]1CN(c2cc(NC(=O)OC(C)(C)C)ccc2O1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H25F3N2O7S/c1-22(2,3)35-21(30)27-15-8-9-19-18(11-15)28(13-16(34-19)12-20(29)33-4)36(31,32)17-7-5-6-14(10-17)23(24,25)26/h5-11,16H,12-13H2,1-4H3,(H,27,30)/t16-/m0/s1
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n/an/a 3.76n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352629
PNG
((S)-tert-butyl (2-(2- oxo-2-((pyrazolo[1,5- a]pyri...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc2O[C@@H](CC(=O)NCc3cnn4ccccc34)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C30H30F3N5O6S/c1-29(2,3)44-28(40)36-21-10-11-26-25(14-21)38(45(41,42)23-8-6-7-20(13-23)30(31,32)33)18-22(43-26)15-27(39)34-16-19-17-35-37-12-5-4-9-24(19)37/h4-14,17,22H,15-16,18H2,1-3H3,(H,34,39)(H,36,40)/t22-/m0/s1
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n/an/a 3.79n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352558
PNG
((R)-tert-butyl (2- ((methylsulfonyl)methyl)-4-((3-...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc2O[C@@H](CS(C)(=O)=O)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N2O7S2/c1-21(2,3)34-20(28)26-15-8-9-19-18(11-15)27(12-16(33-19)13-35(4,29)30)36(31,32)17-7-5-6-14(10-17)22(23,24)25/h5-11,16H,12-13H2,1-4H3,(H,26,28)/t16-/m1/s1
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n/an/a 3.86n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352905
PNG
(2,2,2-trifluoro-1,1- dimethylethyl {l-[(3- chloro-...)
Show SMILES CCn1cc(c(Cl)n1)S(=O)(=O)N1CCCc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc12
Show InChI InChI=1S/C19H22ClF3N4O4S/c1-4-26-11-15(16(20)25-26)32(29,30)27-9-5-6-12-7-8-13(10-14(12)27)24-17(28)31-18(2,3)19(21,22)23/h7-8,10-11H,4-6,9H2,1-3H3,(H,24,28)
PDB

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n/an/a 3.87n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352612
PNG
((S)-tert-butyl (2-(2- amino-2-oxoethyl)-4- ((4-flu...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc2O[C@@H](CC(N)=O)CN(c2c1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H24FN3O6S/c1-21(2,3)31-20(27)24-14-6-9-18-17(10-14)25(12-15(30-18)11-19(23)26)32(28,29)16-7-4-13(22)5-8-16/h4-10,15H,11-12H2,1-3H3,(H2,23,26)(H,24,27)/t15-/m0/s1
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n/an/a 3.89n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352540
PNG
((S)-1,1,1-trifluoro-2-methylpropan-2-yl (4-((3-chl...)
Show SMILES CCn1cc(c(Cl)n1)S(=O)(=O)N1C[C@H](CNS(=O)(=O)NC)Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc12
Show InChI InChI=1S/C20H26ClF3N6O7S2/c1-5-29-11-16(17(21)28-29)38(32,33)30-10-13(9-26-39(34,35)25-4)36-15-7-6-12(8-14(15)30)27-18(31)37-19(2,3)20(22,23)24/h6-8,11,13,25-26H,5,9-10H2,1-4H3,(H,27,31)/t13-/m0/s1
PDB

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n/an/a 3.92n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352544
PNG
((S)-1,1,1-trifluoro-2-methylpropan-2-yl (4-((2-met...)
Show SMILES CNS(=O)(=O)NC[C@H]1CN(c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)S(=O)(=O)c1c(OC)nn2CCCc12
Show InChI InChI=1S/C22H29F3N6O8S2/c1-21(2,22(23,24)25)39-20(32)28-13-7-8-17-16(10-13)31(12-14(38-17)11-27-41(35,36)26-3)40(33,34)18-15-6-5-9-30(15)29-19(18)37-4/h7-8,10,14,26-27H,5-6,9,11-12H2,1-4H3,(H,28,32)/t14-/m0/s1
PDB

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n/an/a 3.93n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352755
PNG
((S)-1,1,1-trifluoro-2-methylpropan-2-yl (2-(2-acet...)
Show SMILES CC(=O)NC(C)(C)C[C@H]1CN(c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)S(=O)(=O)c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C25H28ClF4N3O6S/c1-14(34)32-23(2,3)12-16-13-33(40(36,37)17-7-8-19(27)18(26)11-17)20-10-15(6-9-21(20)38-16)31-22(35)39-24(4,5)25(28,29)30/h6-11,16H,12-13H2,1-5H3,(H,31,35)(H,32,34)/t16-/m0/s1
PDB

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n/an/a 3.99n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM359821
PNG
((S)-(2-(2-(methoxyamino)-2-oxoethyl)-4-((3-(triflu...)
Show SMILES CONC(=O)C[C@H]1CN(c2cc(NC(=O)OC(C)(C)C)ccc2O1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H26F3N3O7S/c1-22(2,3)36-21(31)27-15-8-9-19-18(11-15)29(13-16(35-19)12-20(30)28-34-4)37(32,33)17-7-5-6-14(10-17)23(24,25)26/h5-11,16H,12-13H2,1-4H3,(H,27,31)(H,28,30)/t16-/m0/s1
PDB

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n/an/a 4.07n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352733
PNG
((S)-tert-butyl (2-(2-acetamidoethyl)-4-((3- (trifl...)
Show SMILES CC(=O)NCC[C@H]1CN(c2cc(NC(=O)OC(C)(C)C)ccc2O1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H28F3N3O6S/c1-15(31)28-11-10-18-14-30(37(33,34)19-7-5-6-16(12-19)24(25,26)27)20-13-17(8-9-21(20)35-18)29-22(32)36-23(2,3)4/h5-9,12-13,18H,10-11,14H2,1-4H3,(H,28,31)(H,29,32)/t18-/m0/s1
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n/an/a 4.07n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352752
PNG
((R)-tert-butyl (2-(2-acetamido-2- methylpropyl)-4-...)
Show SMILES CC(=O)NC(C)(C)C[C@@H]1CN(c2cc(NC(=O)OC(C)(C)C)ccc2O1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C25H32FN3O6S/c1-16(30)28-25(5,6)14-19-15-29(36(32,33)20-10-7-17(26)8-11-20)21-13-18(9-12-22(21)34-19)27-23(31)35-24(2,3)4/h7-13,19H,14-15H2,1-6H3,(H,27,31)(H,28,30)/t19-/m1/s1
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n/an/a 4.09n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352545
PNG
((R)-tert-butyl (2-((pyridin-2-ylthio)methyl)-4-((3...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc2O[C@@H](CSc3ccccn3)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C26H26F3N3O5S2/c1-25(2,3)37-24(33)31-18-10-11-22-21(14-18)32(15-19(36-22)16-38-23-9-4-5-12-30-23)39(34,35)20-8-6-7-17(13-20)26(27,28)29/h4-14,19H,15-16H2,1-3H3,(H,31,33)/t19-/m1/s1
PDB

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n/an/a 4.13n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352644
PNG
((S)-tert-butyl (2-(2-(ethylamino)-2- oxoethyl)-4-...)
Show SMILES CCNC(=O)C[C@H]1CN(c2cc(NC(=O)OC(C)(C)C)ccc2O1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H28F3N3O6S/c1-5-28-21(31)13-17-14-30(37(33,34)18-8-6-7-15(11-18)24(25,26)27)19-12-16(9-10-20(19)35-17)29-22(32)36-23(2,3)4/h6-12,17H,5,13-14H2,1-4H3,(H,28,31)(H,29,32)/t17-/m0/s1
PDB

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UniChem
US Patent
n/an/a 4.16n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352552
PNG
((R)-tert-butyl (2-((pyridin-2-ylsulfonyl)methyl)-4...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc2O[C@@H](CS(=O)(=O)c3ccccn3)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C26H26F3N3O7S2/c1-25(2,3)39-24(33)31-18-10-11-22-21(14-18)32(41(36,37)20-8-6-7-17(13-20)26(27,28)29)15-19(38-22)16-40(34,35)23-9-4-5-12-30-23/h4-14,19H,15-16H2,1-3H3,(H,31,33)/t19-/m1/s1
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n/an/a 4.16n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352758
PNG
((S)-1,1,1-trifluoro-2-methylpropan-2-yl (2-(2-acet...)
Show SMILES CC(=O)NC(C)(C)C[C@H]1CN(c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)S(=O)(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C25H28F5N3O6S/c1-14(34)32-23(2,3)12-16-13-33(40(36,37)17-7-8-18(26)19(27)11-17)20-10-15(6-9-21(20)38-16)31-22(35)39-24(4,5)25(28,29)30/h6-11,16H,12-13H2,1-5H3,(H,31,35)(H,32,34)/t16-/m0/s1
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n/an/a 4.17n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352906
PNG
(2,2,2-trifluoro-1,1- dimethylethyl (1-{[1-ethyl- 3...)
Show SMILES CCn1cc(c(OCCO)n1)S(=O)(=O)N1CCCc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc12
Show InChI InChI=1S/C21H27F3N4O6S/c1-4-27-13-17(18(26-27)33-11-10-29)35(31,32)28-9-5-6-14-7-8-15(12-16(14)28)25-19(30)34-20(2,3)21(22,23)24/h7-8,12-13,29H,4-6,9-11H2,1-3H3,(H,25,30)
PDB

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n/an/a 4.19n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352499
PNG
(US9809561, 9)
Show SMILES CC(C)(OC(=O)Nc1ccc2O[C@@H](CNC(=O)NC3CCOCC3)CN(c2c1)S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C26H30F4N4O7S/c1-25(2,26(28,29)30)41-24(36)33-18-5-8-22-21(13-18)34(42(37,38)20-6-3-16(27)4-7-20)15-19(40-22)14-31-23(35)32-17-9-11-39-12-10-17/h3-8,13,17,19H,9-12,14-15H2,1-2H3,(H,33,36)(H2,31,32,35)/t19-/m0/s1
PDB

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n/an/a 4.23n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352733
PNG
((S)-tert-butyl (2-(2-acetamidoethyl)-4-((3- (trifl...)
Show SMILES CC(=O)NCC[C@H]1CN(c2cc(NC(=O)OC(C)(C)C)ccc2O1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H28F3N3O6S/c1-15(31)28-11-10-18-14-30(37(33,34)19-7-5-6-16(12-19)24(25,26)27)20-13-17(8-9-21(20)35-18)29-22(32)36-23(2,3)4/h5-9,12-13,18H,10-11,14H2,1-4H3,(H,28,31)(H,29,32)/t18-/m0/s1
PDB

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n/an/a 4.38n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352643
PNG
((S)-tert-butyl (2-(2-oxo-2- (propylamino) ethyl)-...)
Show SMILES CCCNC(=O)C[C@H]1CN(c2cc(NC(=O)OC(C)(C)C)ccc2O1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H30F3N3O6S/c1-5-11-29-22(32)14-18-15-31(38(34,35)19-8-6-7-16(12-19)25(26,27)28)20-13-17(9-10-21(20)36-18)30-23(33)37-24(2,3)4/h6-10,12-13,18H,5,11,14-15H2,1-4H3,(H,29,32)(H,30,33)/t18-/m0/s1
PDB

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n/an/a 4.38n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352630
PNG
((S)-tert-butyl (2- (2-(((1-ethyl-1H- pyrazol-3-yl)...)
Show SMILES CCn1ccc(CNC(=O)C[C@H]2CN(c3cc(NC(=O)OC(C)(C)C)ccc3O2)S(=O)(=O)c2cccc(c2)C(F)(F)F)n1
Show InChI InChI=1S/C28H32F3N5O6S/c1-5-35-12-11-20(34-35)16-32-25(37)15-21-17-36(43(39,40)22-8-6-7-18(13-22)28(29,30)31)23-14-19(9-10-24(23)41-21)33-26(38)42-27(2,3)4/h6-14,21H,5,15-17H2,1-4H3,(H,32,37)(H,33,38)/t21-/m0/s1
PDB

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n/an/a 4.47n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352918
PNG
(US9809561, 119)
Show SMILES CC(C)(OC(=O)Nc1ccc2C(=O)CCN(c2c1)S(=O)(=O)c1ccc(F)c(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H17F7N2O5S/c1-19(2,21(26,27)28)35-18(32)29-11-3-5-13-16(9-11)30(8-7-17(13)31)36(33,34)12-4-6-15(22)14(10-12)20(23,24)25/h3-6,9-10H,7-8H2,1-2H3,(H,29,32)
PDB

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n/an/a 4.49n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352757
PNG
((S)-1,1,1-trifluoro-2-methylpropan-2-yl (4-((4-flu...)
Show SMILES CC(C)(C[C@H]1CN(c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)S(=O)(=O)c1ccc(F)cc1)NS(C)(=O)=O
Show InChI InChI=1S/C24H29F4N3O7S2/c1-22(2,30-39(5,33)34)13-17-14-31(40(35,36)18-9-6-15(25)7-10-18)19-12-16(8-11-20(19)37-17)29-21(32)38-23(3,4)24(26,27)28/h6-12,17,30H,13-14H2,1-5H3,(H,29,32)/t17-/m0/s1
PDB

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n/an/a 4.52n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352859
PNG
((S)-1,1,1-trifluoro-2- methylpropan-2-yl (2-(2-cya...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N1C[C@H](CC(C)(C)C#N)Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc12
Show InChI InChI=1S/C25H27F4N3O5S/c1-15-10-18(7-8-19(15)26)38(34,35)32-13-17(12-23(2,3)14-30)36-21-9-6-16(11-20(21)32)31-22(33)37-24(4,5)25(27,28)29/h6-11,17H,12-13H2,1-5H3,(H,31,33)/t17-/m0/s1
PDB

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n/an/a 4.52n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM352484
PNG
(US9809561, 2C | [(R)-4-(3-chloro-benzenesulfonyl)-...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc2O[C@@H](CO)CN(c2c1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C20H23ClN2O6S/c1-20(2,3)29-19(25)22-14-7-8-18-17(10-14)23(11-15(12-24)28-18)30(26,27)16-6-4-5-13(21)9-16/h4-10,15,24H,11-12H2,1-3H3,(H,22,25)/t15-/m1/s1
PDB

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n/an/a 4.57n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

More data for this
Ligand-Target Pair
TBD


(Homo sapiens (Human))
BDBM359905
PNG
(US10221146, Example 65 | tert-butyl (2-(2-hydroxy-...)
Show SMILES CC(C)(O)C[C@H]1CN(c2cc(NC(=O)OC(C)(C)C)ccc2O1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H29F3N2O6S/c1-22(2,3)35-21(30)28-16-9-10-20-19(12-16)29(14-17(34-20)13-23(4,5)31)36(32,33)18-8-6-7-15(11-18)24(25,26)27/h6-12,17,31H,13-14H2,1-5H3,(H,28,30)/t17-/m0/s1
PDB

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n/an/a 4.57n/an/an/an/an/an/a



Lycera Corporation; Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged RORγ-LBD protein was recombinantly expressed in Escherichia coli. The RORγ-LBD protein was purified by Ni2+-affinity resin. Puri...


US Patent US10221146 (2019)

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