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Compile Data Set for Download or QSAR

Found 911 hits with Last Name = 'gobbi' and Initial = 'a'   
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))
BDBM338467
PNG
((7R)-2-[[2,5-difluoro-4-[(1R,5S)- 6-(1,2,4-triazol...)
Show SMILES Fc1cc(N2C[C@H]3[C@@H](C2)[C@@H]3n2cnnc2)c(F)cc1CN1CCCC[C@H](c2ccccc2)S1(=O)=O |r|
PDB

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n/an/a 1n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM338460
PNG
((3S,6R)-2-[[2,5-difluoro-4-[(1R,5S)- 6-(1,2,4-tria...)
Show SMILES CC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)N1C[C@H]2[C@@H](C1)[C@@H]2n1cnnc1 |r|
PDB

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n/an/a 1n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM338469
PNG
((7R)-2-[[2-fluoro-4-[(1R,5S)-6- (1,2,4-triazol-4-y...)
Show SMILES Fc1cc(ccc1CN1CCCC[C@H](c2ccccc2)S1(=O)=O)N1C[C@H]2[C@@H](C1)[C@@H]2n1cnnc1 |r|
PDB

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n/an/a 2n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM338462
PNG
((3S,6R)-3-ethyl-2-[[2-fluoro-4- [(1R,5S)-6-(1,2,4-...)
Show SMILES CC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(cc1F)N1C[C@H]2[C@@H](C1)[C@@H]2n1cnnc1 |r|
PDB

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n/an/a 2n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM338448
PNG
(2-[2,5-difluoro-4-[[(3S,6R)-3- methyl-1,1-dioxo-6-...)
Show SMILES C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)C(CO)c1ccccc1 |r|
PDB

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n/an/a 3n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM338458
PNG
((3S,6R)-2-[[2,5-difluoro-4-[4- (1,2,4-triazol-4-yl...)
Show SMILES CC[C@@H](CC[C@H](c1ccccc1)S(=O)=O)NCc1cc(F)c(cc1F)N1CCC(CC1)N(C=N)C=N |r|
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n/an/a 3n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM50132477
PNG
(CHEMBL3632716 | US9751873, Example 127)
Show SMILES C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)C(CO)CC1COC1 |r|
Show InChI InChI=1/C24H29F2NO4S/c1-16-7-8-24(18-5-3-2-4-6-18)32(29,30)27(16)12-19-10-23(26)21(11-22(19)25)20(13-28)9-17-14-31-15-17/h2-6,10-11,16-17,20,24,28H,7-9,12-15H2,1H3/t16-,20?,24+/s2
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n/an/a 4n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM338466
PNG
((7R)-2-[[2,5-difluoro-4-[4-(1,2,4- triazol-4-yl)-1...)
Show SMILES Fc1cc(N2CCC(CC2)n2cnnc2)c(F)cc1CN1CCCC[C@H](c2ccccc2)S1(=O)=O |r|
PDB

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n/an/a 4n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM50132478
PNG
(CHEMBL3634609 | US9751873, Example 157)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2n1cnnc1)c1cc(F)c(CN2CCCC[C@@H](c3ccccc3)S2(=O)=O)cc1F |r|
Show InChI InChI=1/C25H27F2N5O2S/c26-21-11-23(30-13-19-20(14-30)25(19)31-15-28-29-16-31)22(27)10-18(21)12-32-9-5-4-8-24(35(32,33)34)17-6-2-1-3-7-17/h1-3,6-7,10-11,15-16,19-20,24-25H,4-5,8-9,12-14H2/t19-,20+,24-,25+/s2
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n/an/a 5n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM338335
PNG
((1R,5S,6S)-3-[2,5-Difluoro-4- ((3S,6R)-3-methyl-1,...)
Show SMILES C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)N1C[C@H]2[C@@H](C1)C2n1cnnc1 |r|
PDB

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n/an/a 5n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM50132478
PNG
(CHEMBL3634609 | US9751873, Example 157)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2n1cnnc1)c1cc(F)c(CN2CCCC[C@@H](c3ccccc3)S2(=O)=O)cc1F |r|
Show InChI InChI=1/C25H27F2N5O2S/c26-21-11-23(30-13-19-20(14-30)25(19)31-15-28-29-16-31)22(27)10-18(21)12-32-9-5-4-8-24(35(32,33)34)17-6-2-1-3-7-17/h1-3,6-7,10-11,15-16,19-20,24-25H,4-5,8-9,12-14H2/t19-,20+,24-,25+/s2
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n/an/a 5n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM50035907
PNG
(CHEMBL3361050)
Show SMILES CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(NC2CCN(CC2)S(C)(=O)=O)cc1
Show InChI InChI=1S/C24H32F3N3O4S2/c1-18(2)16-30(17-19-6-4-5-7-23(19)24(25,26)27)36(33,34)22-10-8-20(9-11-22)28-21-12-14-29(15-13-21)35(3,31)32/h4-11,18,21,28H,12-17H2,1-3H3
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n/an/a 6n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis


Bioorg Med Chem Lett 24: 5769-76 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.037
BindingDB Entry DOI: 10.7270/Q2125V8F
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50035909
PNG
(CHEMBL3361052)
Show SMILES CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(OC2CCN(CC2)S(C)(=O)=O)cc1
Show InChI InChI=1S/C24H31F3N2O5S2/c1-18(2)16-29(17-19-6-4-5-7-23(19)24(25,26)27)36(32,33)22-10-8-20(9-11-22)34-21-12-14-28(15-13-21)35(3,30)31/h4-11,18,21H,12-17H2,1-3H3
PDB

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n/an/a 6n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis


Bioorg Med Chem Lett 24: 5769-76 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.037
BindingDB Entry DOI: 10.7270/Q2125V8F
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM338336
PNG
((1S,5R,6S)-3-[2,5-Difluoro-4- ((3S,6S)-3-methyl-1,...)
Show SMILES C[C@H]1CC[C@@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)N1C[C@H]2[C@@H](C1)C2n1cnnc1 |r|
PDB

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n/an/a 6n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM50090104
PNG
(CHEMBL3581543 | US9216988, 97)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2CCC2)S(=O)(=O)c2cc(Cl)cc(Cl)c2)c(F)c1
Show InChI InChI=1S/C20H21ClFNO2/c21-17-5-3-16(4-6-17)20(25)10-13-23(14-11-20)12-9-19(24)15-1-7-18(22)8-2-15/h1-8,25H,9-14H2
PDB

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n/an/a 6n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial express...


ACS Med Chem Lett 6: 276-81 (2015)


Article DOI: 10.1021/ml500420y
BindingDB Entry DOI: 10.7270/Q2TT4SPB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM338400
PNG
(8-[3-fluoro-4-[[3S,6R)-3-methyl- 1,1-dioxo-6-pheny...)
Show SMILES C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)C1Cc1ccc(cc1F)N1CCC2(CC1)N(C)C(=O)N(C)C2=O |r|
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n/an/a 6.90n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM338459
PNG
((3S,6S)-2-[[2,5-difluoro-4- [(1R,5S)-6-(1,2,4-tria...)
Show SMILES CC[C@H]1CC[C@@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)N1C[C@H]2[C@@H](C1)[C@@H]2n1cnnc1 |r|
PDB

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n/an/a 7n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM50035910
PNG
(CHEMBL3361053)
Show SMILES CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(cc1)C(=O)C1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C25H31F3N2O5S2/c1-18(2)16-30(17-21-6-4-5-7-23(21)25(26,27)28)37(34,35)22-10-8-19(9-11-22)24(31)20-12-14-29(15-13-20)36(3,32)33/h4-11,18,20H,12-17H2,1-3H3
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n/an/a 7n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis


Bioorg Med Chem Lett 24: 5769-76 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.037
BindingDB Entry DOI: 10.7270/Q2125V8F
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50132477
PNG
(CHEMBL3632716 | US9751873, Example 127)
Show SMILES C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)C(CO)CC1COC1 |r|
Show InChI InChI=1/C24H29F2NO4S/c1-16-7-8-24(18-5-3-2-4-6-18)32(29,30)27(16)12-19-10-23(26)21(11-22(19)25)20(13-28)9-17-14-31-15-17/h2-6,10-11,16-17,20,24,28H,7-9,12-15H2,1H3/t16-,20?,24+/s2
PDB

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n/an/a 7n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM338436
PNG
(1-[4-[4-[[(6S)-5,5-dioxo-6-phenyl- 5$1{circumflex ...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN2C3(CC3)CC[C@H](c3ccccc3)S2(=O)=O)c(F)c1 |r|
PDB

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n/an/a 7n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM50035914
PNG
(CHEMBL3361057)
Show SMILES CC(C)CN(c1cccc(F)c1)S(=O)(=O)c1ccc(OC2CCN(CC2)S(C)(=O)=O)cc1
Show InChI InChI=1S/C22H29FN2O5S2/c1-17(2)16-25(19-6-4-5-18(23)15-19)32(28,29)22-9-7-20(8-10-22)30-21-11-13-24(14-12-21)31(3,26)27/h4-10,15,17,21H,11-14,16H2,1-3H3
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n/an/a 8n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis


Bioorg Med Chem Lett 24: 5769-76 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.037
BindingDB Entry DOI: 10.7270/Q2125V8F
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50090092
PNG
(CHEMBL3581539 | US9216988, 85)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2CCC2)S(=O)(=O)Cc2ccccc2Cl)c(F)c1
Show InChI InChI=1S/C24H29ClFN3O3S/c1-18(30)27-11-13-28(14-12-27)22-10-9-19(24(26)15-22)16-29(21-6-4-7-21)33(31,32)17-20-5-2-3-8-23(20)25/h2-3,5,8-10,15,21H,4,6-7,11-14,16-17H2,1H3
PDB

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Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial express...


ACS Med Chem Lett 6: 276-81 (2015)


Article DOI: 10.1021/ml500420y
BindingDB Entry DOI: 10.7270/Q2TT4SPB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50035906
PNG
(CHEMBL3361049)
Show SMILES CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(cc1)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C24H30F3N3O3S/c1-18(2)16-30(17-20-6-4-5-7-23(20)24(25,26)27)34(32,33)22-10-8-21(9-11-22)29-14-12-28(13-15-29)19(3)31/h4-11,18H,12-17H2,1-3H3
PDB

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n/an/a 9.20n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis


Bioorg Med Chem Lett 24: 5769-76 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.037
BindingDB Entry DOI: 10.7270/Q2125V8F
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM338407
PNG
((3S,6R)-2-[[2-fluoro-4-[(3S,4S)-3- fluoro-4-(1,2,4...)
Show SMILES C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(cc1F)N1CC[C@@H]([C@@H](F)C1)n1cnnc1 |r|
PDB

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n/an/a 9.40n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM338404
PNG
((3S,6R)-2-[[2-fluoro-4-[(3S,4R)-3- methoxy-4-(1,2,...)
Show SMILES CO[C@H]1CN(CC[C@H]1n1cnnc1)c1ccc(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)c(F)c1 |r|
PDB

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n/an/a 9.60n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM50090086
PNG
(CHEMBL3581533 | US9216988, 92)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2CCC2)S(=O)(=O)Cc2ccccc2F)c(F)c1
Show InChI InChI=1S/C24H29F2N3O3S/c1-18(30)27-11-13-28(14-12-27)22-10-9-19(24(26)15-22)16-29(21-6-4-7-21)33(31,32)17-20-5-2-3-8-23(20)25/h2-3,5,8-10,15,21H,4,6-7,11-14,16-17H2,1H3
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n/an/a 10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial express...


ACS Med Chem Lett 6: 276-81 (2015)


Article DOI: 10.1021/ml500420y
BindingDB Entry DOI: 10.7270/Q2TT4SPB
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30490
PNG
(1,1-dioxoisothiazole analog., 34)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)c(Cl)c2)C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2CNS(C)(=O)=O |r,w:17.18|
Show InChI InChI=1S/C24H25ClFN3O6S2/c1-24(2,3)22-20(30)18(23(31)29(22)12-13-8-9-17(26)16(25)10-13)19-15-7-5-6-14(11-27-36(4,32)33)21(15)37(34,35)28-19/h5-10,22,27-28H,11-12H2,1-4H3/t22-/m1/s1
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n/an/a<10n/a 70n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4181-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.083
BindingDB Entry DOI: 10.7270/Q2PC30Q5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30504
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4d)
Show SMILES CS(=O)(=O)Nc1ccc2N=C(NS(=O)(=O)c2c1)C1C(=O)C2CCCC2N(Cc2ccc(F)cc2)C1=O |c:9|
Show InChI InChI=1S/C23H23FN4O6S2/c1-35(31,32)26-15-9-10-17-19(11-15)36(33,34)27-22(25-17)20-21(29)16-3-2-4-18(16)28(23(20)30)12-13-5-7-14(24)8-6-13/h5-11,16,18,20,26H,2-4,12H2,1H3,(H,25,27)
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n/an/a<10n/a 23n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30508
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4h)
Show SMILES CC(C)(C)CCN1C2CCCC2C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |t:19|
Show InChI InChI=1S/C22H30N4O6S2/c1-22(2,3)10-11-26-16-7-5-6-14(16)19(27)18(21(26)28)20-23-15-9-8-13(24-33(4,29)30)12-17(15)34(31,32)25-20/h8-9,12,14,16,18,24H,5-7,10-11H2,1-4H3,(H,23,25)
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n/an/a<10n/a 24n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30516
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4p)
Show SMILES CC(C)CCN1C2CCCC2C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O |t:15|
Show InChI InChI=1S/C21H28N4O6S2/c1-12(2)9-10-25-16-6-4-5-14(16)19(26)18(21(25)27)20-22-15-8-7-13(23-32(3,28)29)11-17(15)33(30,31)24-20/h7-8,11-12,14,16,18,23H,4-6,9-10H2,1-3H3,(H,22,24)
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Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30530
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4ad)
Show SMILES [H][C@]12CCC[C@@]1([H])C(=O)C(C(=O)N2Cc1ccc(F)cc1)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |r,t:24|
Show InChI InChI=1S/C23H23FN4O6S2/c1-35(31,32)26-15-9-10-17-19(11-15)36(33,34)27-22(25-17)20-21(29)16-3-2-4-18(16)28(23(20)30)12-13-5-7-14(24)8-6-13/h5-11,16,18,20,26H,2-4,12H2,1H3,(H,25,27)/t16-,18+,20?/m1/s1
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Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30544
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4ap)
Show SMILES [H][C@]12CCC[C@@]1([H])C(=O)C(C(=O)N2Cc1ccc(F)c(Cl)c1)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |r,t:25|
Show InChI InChI=1S/C23H22ClFN4O6S2/c1-36(32,33)27-13-6-8-17-19(10-13)37(34,35)28-22(26-17)20-21(30)14-3-2-4-18(14)29(23(20)31)11-12-5-7-16(25)15(24)9-12/h5-10,14,18,20,27H,2-4,11H2,1H3,(H,26,28)/t14-,18+,20?/m1/s1
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Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30452
PNG
(Hexahydro-pyrrolo[1,2-b]pyridazin-2-one, 3 | hexah...)
Show SMILES CC(C)(C)CCN1N2CCCC2C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O |t:16|
Show InChI InChI=1S/C21H29N5O6S2/c1-21(2,3)9-11-26-20(28)17(18(27)15-6-5-10-25(15)26)19-22-14-8-7-13(23-33(4,29)30)12-16(14)34(31,32)24-19/h7-8,12,15,17,23H,5-6,9-11H2,1-4H3,(H,22,24)
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Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30537
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4ai)
Show SMILES [H][C@]12CCC[C@@]1([H])C(=O)C(C(=O)N2CCC(C)C)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |r,t:20|
Show InChI InChI=1S/C21H28N4O6S2/c1-12(2)9-10-25-16-6-4-5-14(16)19(26)18(21(25)27)20-22-15-8-7-13(23-32(3,28)29)11-17(15)33(30,31)24-20/h7-8,11-12,14,16,18,23H,4-6,9-10H2,1-3H3,(H,22,24)/t14-,16+,18?/m1/s1
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Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30538
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4aj)
Show SMILES [H][C@]12CCC[C@@]1([H])C(=O)C(C(=O)N2CCC(C)(C)C)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |r,t:21|
Show InChI InChI=1S/C22H30N4O6S2/c1-22(2,3)10-11-26-16-7-5-6-14(16)19(27)18(21(26)28)20-23-15-9-8-13(24-33(4,29)30)12-17(15)34(31,32)25-20/h8-9,12,14,16,18,24H,5-7,10-11H2,1-4H3,(H,23,25)/t14-,16+,18?/m1/s1
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Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30541
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4am)
Show SMILES [H][C@]12CCC[C@@]1([H])C(=O)C(C(=O)N2Cc1cccc(C)c1)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |r,t:24|
Show InChI InChI=1S/C24H26N4O6S2/c1-14-5-3-6-15(11-14)13-28-19-8-4-7-17(19)22(29)21(24(28)30)23-25-18-10-9-16(26-35(2,31)32)12-20(18)36(33,34)27-23/h3,5-6,9-12,17,19,21,26H,4,7-8,13H2,1-2H3,(H,25,27)/t17-,19+,21?/m1/s1
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Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30542
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4an)
Show SMILES [H][C@]12CCC[C@@]1([H])C(=O)C(C(=O)N2Cc1ccc(F)c(C)c1)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |r,t:25|
Show InChI InChI=1S/C24H25FN4O6S2/c1-13-10-14(6-8-17(13)25)12-29-19-5-3-4-16(19)22(30)21(24(29)31)23-26-18-9-7-15(27-36(2,32)33)11-20(18)37(34,35)28-23/h6-11,16,19,21,27H,3-5,12H2,1-2H3,(H,26,28)/t16-,19+,21?/m1/s1
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Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30543
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4ao)
Show SMILES [H][C@]12CCC[C@@]1([H])C(=O)C(C(=O)N2Cc1ccc(F)c(F)c1)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |r,t:25|
Show InChI InChI=1S/C23H22F2N4O6S2/c1-36(32,33)27-13-6-8-17-19(10-13)37(34,35)28-22(26-17)20-21(30)14-3-2-4-18(14)29(23(20)31)11-12-5-7-15(24)16(25)9-12/h5-10,14,18,20,27H,2-4,11H2,1H3,(H,26,28)/t14-,18+,20?/m1/s1
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Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30418
PNG
(BMCL185002 Compound 3a | BMCL19451 Compound 2 | py...)
Show SMILES CS(=O)(=O)Nc1ccc2N=C(NS(=O)(=O)c2c1)c1c(O)c2cccn2n(Cc2ccc(F)cc2)c1=O |c:9|
Show InChI InChI=1S/C22H18FN5O6S2/c1-35(31,32)25-15-8-9-16-18(11-15)36(33,34)26-21(24-16)19-20(29)17-3-2-10-27(17)28(22(19)30)12-13-4-6-14(23)7-5-13/h2-11,25,29H,12H2,1H3,(H,24,26)
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Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM338393
PNG
(2-(4-((5R)-5-(4H-1,2,4-triazol-4- yl)-2-azabicyclo...)
Show SMILES CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)N1CC2CC1CC2n1cnnc1
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n/an/a 11n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM50035911
PNG
(CHEMBL3361054)
Show SMILES CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(cc1)C(O)C1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1/C25H33F3N2O5S2/c1-18(2)16-30(17-21-6-4-5-7-23(21)25(26,27)28)37(34,35)22-10-8-19(9-11-22)24(31)20-12-14-29(15-13-20)36(3,32)33/h4-11,18,20,24,31H,12-17H2,1-3H3
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Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis


Bioorg Med Chem Lett 24: 5769-76 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.037
BindingDB Entry DOI: 10.7270/Q2125V8F
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM338414
PNG
(US9751873, Example 102 | methyl 4-[2,5-difluoro-4-...)
Show SMILES COC(=O)C1CCOCC1c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F |r|
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Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM50035885
PNG
(CHEMBL3361064)
Show SMILES CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(OC2CCN(CC2)S(C)(=O)=O)cn1
Show InChI InChI=1S/C23H30F3N3O5S2/c1-17(2)15-29(16-18-6-4-5-7-21(18)23(24,25)26)36(32,33)22-9-8-20(14-27-22)34-19-10-12-28(13-11-19)35(3,30)31/h4-9,14,17,19H,10-13,15-16H2,1-3H3
PDB

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n/an/a 12n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis


Bioorg Med Chem Lett 24: 5769-76 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.037
BindingDB Entry DOI: 10.7270/Q2125V8F
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM338424
PNG
((3S,6R)-2-[[2,5-difluoro-4-[(3S,4R)- 3-fluoro-4-[(...)
Show SMILES C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)N1CC[C@H]([C@@H](F)C1)n1cnnc1 |r|
PDB

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



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM338339
PNG
((3S,6R)-2-[2-Fluoro-4-((3S,4S)-3- methyl-4-[1,2,4]...)
Show SMILES C[C@H]1CN(CC[C@@H]1n1cnnc1)c1ccc(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)c(F)c1 |r|
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n/an/a 13n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM338397
PNG
((3S,6R)-2-[[2-fluoro-4-[(3R,4R)-3- fluoro-4-(1,2,4...)
Show SMILES C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(cc1F)N1CC[C@H]([C@H](F)C1)n1cnnc1 |r|
PDB

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n/an/a 13.9n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM338397
PNG
((3S,6R)-2-[[2-fluoro-4-[(3R,4R)-3- fluoro-4-(1,2,4...)
Show SMILES C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(cc1F)N1CC[C@H]([C@H](F)C1)n1cnnc1 |r|
PDB

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n/an/a 14n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

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


(Homo sapiens (Human))
BDBM50035912
PNG
(CHEMBL3361055)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#7](-[#6]-c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(\[#6]=[#6]-2/[#6]-[#6]-[#7](-[#6]-[#6]-2)S([#6])(=O)=O)cc1
Show InChI InChI=1S/C25H31F3N2O4S2/c1-19(2)17-30(18-22-6-4-5-7-24(22)25(26,27)28)36(33,34)23-10-8-20(9-11-23)16-21-12-14-29(15-13-21)35(3,31)32/h4-11,16,19H,12-15,17-18H2,1-3H3
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n/an/a 14n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis


Bioorg Med Chem Lett 24: 5769-76 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.037
BindingDB Entry DOI: 10.7270/Q2125V8F
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50035917
PNG
(CHEMBL3361060)
Show SMILES CC(C)CN(c1cccc(c1)C#N)S(=O)(=O)c1ccc(OC2CCN(CC2)S(C)(=O)=O)cc1
Show InChI InChI=1S/C23H29N3O5S2/c1-18(2)17-26(20-6-4-5-19(15-20)16-24)33(29,30)23-9-7-21(8-10-23)31-22-11-13-25(14-12-22)32(3,27)28/h4-10,15,18,22H,11-14,17H2,1-3H3
PDB

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n/an/a 14n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis


Bioorg Med Chem Lett 24: 5769-76 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.037
BindingDB Entry DOI: 10.7270/Q2125V8F
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM338438
PNG
(2-[1-[2,5-difluoro-4-[[(3S,6R)-3- methyl-1,1-dioxo...)
Show SMILES C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(cc1F)C(C)(C)OCC(N)=O |r|
PDB

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UniProtKB/SwissProt

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n/an/a 14n/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9751873 (2017)

More data for this
Ligand-Target Pair
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