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PubMed code 32551004

Compile data set for download or QSAR
Found 32 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
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50541922
PNG
(Bms-986251)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C8 (unknown origin)

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50541922
PNG
(Bms-986251)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C9 (unknown origin)

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50541922
PNG
(Bms-986251)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 (unknown origin)

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50541922
PNG
(Bms-986251)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2D6 (unknown origin)

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50541922
PNG
(Bms-986251)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin)

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50541922
PNG
(Bms-986251)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1A2 (unknown origin)

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50541922
PNG
(Bms-986251)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at PXR (unknown origin)

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50541923
PNG
(CHEMBL4635154)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1cccc(F)c1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-13-18(26(41)42)5-8-22(16)25(40)39-12-11-27(45(43,44)21-4-2-3-20(31)15-21)23-9-7-19(14-17(23)6-10-24(27)39)28(32,29(33,34)35)30(36,37)38/h2-4,7,9,14-16,18,22,24H,5-6,8,10-13H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measu...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50541925
PNG
(CHEMBL4641394)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H]([C@@H](C)C1)C(O)=O)S(=O)(=O)c1cccc(F)c1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-13-18(5-8-22(16)26(41)42)25(40)39-12-11-27(45(43,44)21-4-2-3-20(31)15-21)23-9-7-19(14-17(23)6-10-24(27)39)28(32,29(33,34)35)30(36,37)38/h2-4,7,9,14-16,18,22,24H,5-6,8,10-13H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measu...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50541927
PNG
(CHEMBL4641486)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H]([C@H](C)C1)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(2-9-22(16)26(41)42)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18-,22-,24-,27-/m1/s1
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measu...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50541921
PNG
(CHEMBL4643438)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CCS(=O)(=O)[C@@H](C)C1)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C28H27F8NO5S2/c1-16-14-18(10-13-43(16,39)40)24(38)37-12-11-25(44(41,42)21-6-4-20(29)5-7-21)22-8-3-19(15-17(22)2-9-23(25)37)26(30,27(31,32)33)28(34,35)36/h3-8,15-16,18,23H,2,9-14H2,1H3/t16-,18-,23+,25+/m0/s1
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n/an/an/an/a 37n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3 and ...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens (Human))		BDBM50541922
PNG
(Bms-986251)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at Gal4-fused RORalpha (unknown origin)

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM382356
PNG
(US10273259, Example 69 | US10711020, Example 69)
Show SMILES OC1(CCS(=O)(=O)CC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C27H25F8NO6S2/c28-18-3-5-19(6-4-18)44(41,42)24-9-12-36(22(37)23(38)10-13-43(39,40)14-11-23)21(24)8-1-16-15-17(2-7-20(16)24)25(29,26(30,31)32)27(33,34)35/h2-7,15,21,38H,1,8-14H2/t21-,24-/m1/s1
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Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measu...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50541922
PNG
(Bms-986251)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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n/an/an/an/a 12n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measu...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50541924
PNG
(CHEMBL4642568)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18-,22-,24-,27-/m1/s1
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n/an/an/an/a 39n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measu...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM382356
PNG
(US10273259, Example 69 | US10711020, Example 69)
Show SMILES OC1(CCS(=O)(=O)CC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C27H25F8NO6S2/c28-18-3-5-19(6-4-18)44(41,42)24-9-12-36(22(37)23(38)10-13-43(39,40)14-11-23)21(24)8-1-16-15-17(2-7-20(16)24)25(29,26(30,31)32)27(33,34)35/h2-7,15,21,38H,1,8-14H2/t21-,24-/m1/s1
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n/an/an/an/a 43n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3 and ...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM382173
PNG
((1R,4r)-4-((3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:15.16,3.2,wD:6.9,14.37,(-10.01,1.35,;-9.74,-.16,;-10.91,-1.16,;-8.29,-.68,;-7.11,.31,;-5.66,-.21,;-5.39,-1.73,;-6.57,-2.72,;-8.01,-2.2,;-3.94,-2.25,;-3.67,-3.76,;-2.76,-1.25,;-2.88,.28,;-1.45,.87,;-.46,-.31,;-1.27,-1.62,;-.54,-2.98,;1,-3.02,;1.81,-1.72,;3.35,-1.76,;4.16,-.46,;3.43,.9,;1.89,.95,;1.08,-.36,;5.7,-.5,;5.75,1.04,;7.24,-.55,;8.78,-.6,;7.19,-2.09,;7.29,.99,;5.65,-2.04,;4.29,-2.77,;6.96,-2.85,;5.6,-3.58,;.21,1.08,;1.74,1.24,;.84,2.48,;-.65,2.35,;-2.19,2.24,;-3.05,3.51,;-2.38,4.9,;-3.25,6.17,;-.85,5.01,;.02,3.74,)|
Show InChI InChI=1S/C29H27F8NO5S/c30-20-7-9-21(10-8-20)44(42,43)26-13-14-38(24(39)16-1-3-17(4-2-16)25(40)41)23(26)12-5-18-15-19(6-11-22(18)26)27(31,28(32,33)34)29(35,36)37/h6-11,15-17,23H,1-5,12-14H2,(H,40,41)/t16-,17-,23-,26-/m1/s1
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n/an/an/an/a 19n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3 and ...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50541922
PNG
(Bms-986251)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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n/an/an/an/a>7.50E+3n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at LXRbeta (unknown origin)

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50541928
PNG
(CHEMBL4633215)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@H]([C@H](C)C1)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(2-9-22(16)26(41)42)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22-,24-,27-/m1/s1
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n/an/an/an/a 106n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measu...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50541922
PNG
(Bms-986251)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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n/an/an/an/a 24n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3 and ...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50541924
PNG
(CHEMBL4642568)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18-,22-,24-,27-/m1/s1
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n/an/an/an/a 44n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3 and ...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50541925
PNG
(CHEMBL4641394)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H]([C@@H](C)C1)C(O)=O)S(=O)(=O)c1cccc(F)c1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-13-18(5-8-22(16)26(41)42)25(40)39-12-11-27(45(43,44)21-4-2-3-20(31)15-21)23-9-7-19(14-17(23)6-10-24(27)39)28(32,29(33,34)35)30(36,37)38/h2-4,7,9,14-16,18,22,24H,5-6,8,10-13H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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n/an/an/an/a 27n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3 and ...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM382173
PNG
((1R,4r)-4-((3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:15.16,3.2,wD:6.9,14.37,(-10.01,1.35,;-9.74,-.16,;-10.91,-1.16,;-8.29,-.68,;-7.11,.31,;-5.66,-.21,;-5.39,-1.73,;-6.57,-2.72,;-8.01,-2.2,;-3.94,-2.25,;-3.67,-3.76,;-2.76,-1.25,;-2.88,.28,;-1.45,.87,;-.46,-.31,;-1.27,-1.62,;-.54,-2.98,;1,-3.02,;1.81,-1.72,;3.35,-1.76,;4.16,-.46,;3.43,.9,;1.89,.95,;1.08,-.36,;5.7,-.5,;5.75,1.04,;7.24,-.55,;8.78,-.6,;7.19,-2.09,;7.29,.99,;5.65,-2.04,;4.29,-2.77,;6.96,-2.85,;5.6,-3.58,;.21,1.08,;1.74,1.24,;.84,2.48,;-.65,2.35,;-2.19,2.24,;-3.05,3.51,;-2.38,4.9,;-3.25,6.17,;-.85,5.01,;.02,3.74,)|
Show InChI InChI=1S/C29H27F8NO5S/c30-20-7-9-21(10-8-20)44(42,43)26-13-14-38(24(39)16-1-3-17(4-2-16)25(40)41)23(26)12-5-18-15-19(6-11-22(18)26)27(31,28(32,33)34)29(35,36)37/h6-11,15-17,23H,1-5,12-14H2,(H,40,41)/t16-,17-,23-,26-/m1/s1
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n/an/an/an/a 7n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measu...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50541921
PNG
(CHEMBL4643438)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CCS(=O)(=O)[C@@H](C)C1)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C28H27F8NO5S2/c1-16-14-18(10-13-43(16,39)40)24(38)37-12-11-25(44(41,42)21-6-4-20(29)5-7-21)22-8-3-19(15-17(22)2-9-23(25)37)26(30,27(31,32)33)28(34,35)36/h3-8,15-16,18,23H,2,9-14H2,1H3/t16-,18-,23+,25+/m0/s1
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n/an/an/an/a 9n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measu...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50541922
PNG
(Bms-986251)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at Gal4-fused RORbeta (unknown origin)

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)		BDBM50541922
PNG
(Bms-986251)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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n/an/an/an/a 11n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in mouse whole blood assessed as suppression of Th17 secretion

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50541922
PNG
(Bms-986251)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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n/an/an/an/a>7.50E+3n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at LXRalpha (unknown origin)

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50541927
PNG
(CHEMBL4641486)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H]([C@H](C)C1)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(2-9-22(16)26(41)42)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18-,22-,24-,27-/m1/s1
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n/an/an/an/a 40n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3 and ...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50541923
PNG
(CHEMBL4635154)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1cccc(F)c1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-13-18(26(41)42)5-8-22(16)25(40)39-12-11-27(45(43,44)21-4-2-3-20(31)15-21)23-9-7-19(14-17(23)6-10-24(27)39)28(32,29(33,34)35)30(36,37)38/h2-4,7,9,14-16,18,22,24H,5-6,8,10-13H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
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n/an/an/an/a 38n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3 and ...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50541926
PNG
(CHEMBL4637700)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@H]([C@@H](C)C1)C(O)=O)S(=O)(=O)c1cccc(F)c1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H29F8NO5S/c1-16-13-18(5-8-22(16)26(41)42)25(40)39-12-11-27(45(43,44)21-4-2-3-20(31)15-21)23-9-7-19(14-17(23)6-10-24(27)39)28(32,29(33,34)35)30(36,37)38/h2-4,7,9,14-16,18,22,24H,5-6,8,10-13H2,1H3,(H,41,42)/t16-,18-,22+,24+,27+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/an/an/a 85n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measu...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50541921
PNG
(CHEMBL4643438)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CCS(=O)(=O)[C@@H](C)C1)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C28H27F8NO5S2/c1-16-14-18(10-13-43(16,39)40)24(38)37-12-11-25(44(41,42)21-6-4-20(29)5-7-21)22-8-3-19(15-17(22)2-9-23(25)37)26(30,27(31,32)33)28(34,35)36/h3-8,15-16,18,23H,2,9-14H2,1H3/t16-,18-,23+,25+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
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n/an/an/an/a 9n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measu...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50541921
PNG
(CHEMBL4643438)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CCS(=O)(=O)[C@@H](C)C1)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C28H27F8NO5S2/c1-16-14-18(10-13-43(16,39)40)24(38)37-12-11-25(44(41,42)21-6-4-20(29)5-7-21)22-8-3-19(15-17(22)2-9-23(25)37)26(30,27(31,32)33)28(34,35)36/h3-8,15-16,18,23H,2,9-14H2,1H3/t16-,18-,23+,25+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 37n/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3 and ...

ACS Med Chem Lett 11: 1221-1227 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%