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BDBM253525 US9458171, 485

SMILES: Fc1ccc(cc1)S(=O)(=O)[C@]1(CCN(C1)C(=O)C1CCS(=O)(=O)CC1)c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=ZOHVYFFYFCNUAZ-QFIPXVFZSA-N

Data: 1 IC50  6 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 253525   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM253525
PNG
(US9458171, 485)
Show SMILES Fc1ccc(cc1)S(=O)(=O)[C@]1(CCN(C1)C(=O)C1CCS(=O)(=O)CC1)c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H23F8NO5S2/c26-19-5-7-20(8-6-19)41(38,39)22(11-12-34(15-22)21(35)16-9-13-40(36,37)14-10-16)17-1-3-18(4-2-17)23(27,24(28,29)30)25(31,32)33/h1-8,16H,9-15H2/t22-/m0/s1
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US Patent
n/an/a 54n/an/an/an/an/a25



Bristol-Myers Squibb Co.

US Patent


Assay Description
The binding of potential ligands to RORγ is measured by competition with [3H] 25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintill...


US Patent US9458171 (2016)


BindingDB Entry DOI: 10.7270/Q2NK3CZM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM253525
PNG
(US9458171, 485)
Show SMILES Fc1ccc(cc1)S(=O)(=O)[C@]1(CCN(C1)C(=O)C1CCS(=O)(=O)CC1)c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H23F8NO5S2/c26-19-5-7-20(8-6-19)41(38,39)22(11-12-34(15-22)21(35)16-9-13-40(36,37)14-10-16)17-1-3-18(4-2-17)23(27,24(28,29)30)25(31,32)33/h1-8,16H,9-15H2/t22-/m0/s1
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n/an/an/an/a 33n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at human Gal4-fused RORgammat LBD (267 to 516 residues) expressed in human Jurkat cells measured after 18 hrs by steady-glo ...


Bioorg Med Chem Lett 29: 2265-2269 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.036
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens (Human))
BDBM253525
PNG
(US9458171, 485)
Show SMILES Fc1ccc(cc1)S(=O)(=O)[C@]1(CCN(C1)C(=O)C1CCS(=O)(=O)CC1)c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H23F8NO5S2/c26-19-5-7-20(8-6-19)41(38,39)22(11-12-34(15-22)21(35)16-9-13-40(36,37)14-10-16)17-1-3-18(4-2-17)23(27,24(28,29)30)25(31,32)33/h1-8,16H,9-15H2/t22-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at human Gal4-fused RORalpha LBD (272 to 556 residues) expressed in human Jurkat cells measured after 18 hrs by steady-glo l...


Bioorg Med Chem Lett 29: 2265-2269 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.036
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM253525
PNG
(US9458171, 485)
Show SMILES Fc1ccc(cc1)S(=O)(=O)[C@]1(CCN(C1)C(=O)C1CCS(=O)(=O)CC1)c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H23F8NO5S2/c26-19-5-7-20(8-6-19)41(38,39)22(11-12-34(15-22)21(35)16-9-13-40(36,37)14-10-16)17-1-3-18(4-2-17)23(27,24(28,29)30)25(31,32)33/h1-8,16H,9-15H2/t22-/m0/s1
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Transactivation of PXR (unknown origin) expressed in human HepG2 cells


Bioorg Med Chem Lett 29: 2265-2269 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.036
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))
BDBM253525
PNG
(US9458171, 485)
Show SMILES Fc1ccc(cc1)S(=O)(=O)[C@]1(CCN(C1)C(=O)C1CCS(=O)(=O)CC1)c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H23F8NO5S2/c26-19-5-7-20(8-6-19)41(38,39)22(11-12-34(15-22)21(35)16-9-13-40(36,37)14-10-16)17-1-3-18(4-2-17)23(27,24(28,29)30)25(31,32)33/h1-8,16H,9-15H2/t22-/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
Transactivation of human GAL4-fused LXRalpha expressed in African green monkey CV1 cells


Bioorg Med Chem Lett 29: 2265-2269 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.036
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM253525
PNG
(US9458171, 485)
Show SMILES Fc1ccc(cc1)S(=O)(=O)[C@]1(CCN(C1)C(=O)C1CCS(=O)(=O)CC1)c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H23F8NO5S2/c26-19-5-7-20(8-6-19)41(38,39)22(11-12-34(15-22)21(35)16-9-13-40(36,37)14-10-16)17-1-3-18(4-2-17)23(27,24(28,29)30)25(31,32)33/h1-8,16H,9-15H2/t22-/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
Transactivation of human GAL4-fused LXRbeta expressed in African green monkey CV1 cells


Bioorg Med Chem Lett 29: 2265-2269 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.036
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))
BDBM253525
PNG
(US9458171, 485)
Show SMILES Fc1ccc(cc1)S(=O)(=O)[C@]1(CCN(C1)C(=O)C1CCS(=O)(=O)CC1)c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H23F8NO5S2/c26-19-5-7-20(8-6-19)41(38,39)22(11-12-34(15-22)21(35)16-9-13-40(36,37)14-10-16)17-1-3-18(4-2-17)23(27,24(28,29)30)25(31,32)33/h1-8,16H,9-15H2/t22-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inverse agonist activity at human Gal4-fused RORbeta LBD (200 to 559 residues) expressed in human Jurkat cells measured after 18 hrs by steady-glo lu...


Bioorg Med Chem Lett 29: 2265-2269 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.036
More data for this
Ligand-Target Pair