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BDBM50509337 CHEMBL4555822

SMILES: [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1cccc(F)c1)C(F)(C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=LIWMGZMUBKUREU-NIULTJEISA-N

Data: 5 IC50  2 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 = 50509337   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Pregnane X receptor


(Homo sapiens (Human))		BDBM50509337
PNG
(CHEMBL4555822)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1cccc(F)c1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(15.64,-25.66,;14.31,-26.44,;14.32,-24.88,;12.97,-24.1,;11.63,-24.88,;10.29,-24.12,;8.96,-24.89,;8.96,-26.43,;10.3,-27.2,;11.63,-26.44,;12.96,-27.21,;13.28,-28.73,;14.82,-28.9,;15.46,-27.49,;16.97,-27.17,;17.45,-25.71,;17.99,-28.33,;19.49,-28.01,;20.51,-29.15,;20.03,-30.62,;18.52,-30.94,;17.5,-29.79,;21.06,-31.77,;20.57,-33.24,;22.56,-31.46,;11.86,-28.29,;10.76,-29.38,;10.37,-27.89,;12.25,-29.78,;11.15,-30.86,;11.54,-32.35,;13.02,-32.76,;14.12,-31.67,;15.61,-32.08,;13.73,-30.19,;7.63,-24.12,;6.29,-23.35,;6.3,-24.89,;4.96,-24.12,;6.3,-26.43,;4.95,-25.65,;7.63,-22.58,;8.96,-21.81,;6.3,-21.81,;7.62,-21.04,)|
Show InChI InChI=1S/C29H27F8NO5S/c30-20-2-1-3-21(15-20)44(42,43)26-12-13-38(24(39)16-4-6-17(7-5-16)25(40)41)23(26)11-8-18-14-19(9-10-22(18)26)27(31,28(32,33)34)29(35,36)37/h1-3,9-10,14-17,23H,4-8,11-13H2,(H,40,41)/t16-,17-,23-,26-/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Activity at PXR (unknown origin)

J Med Chem 62: 9931-9946 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01369
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens (Human))		BDBM50509337
PNG
(CHEMBL4555822)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1cccc(F)c1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(15.64,-25.66,;14.31,-26.44,;14.32,-24.88,;12.97,-24.1,;11.63,-24.88,;10.29,-24.12,;8.96,-24.89,;8.96,-26.43,;10.3,-27.2,;11.63,-26.44,;12.96,-27.21,;13.28,-28.73,;14.82,-28.9,;15.46,-27.49,;16.97,-27.17,;17.45,-25.71,;17.99,-28.33,;19.49,-28.01,;20.51,-29.15,;20.03,-30.62,;18.52,-30.94,;17.5,-29.79,;21.06,-31.77,;20.57,-33.24,;22.56,-31.46,;11.86,-28.29,;10.76,-29.38,;10.37,-27.89,;12.25,-29.78,;11.15,-30.86,;11.54,-32.35,;13.02,-32.76,;14.12,-31.67,;15.61,-32.08,;13.73,-30.19,;7.63,-24.12,;6.29,-23.35,;6.3,-24.89,;4.96,-24.12,;6.3,-26.43,;4.95,-25.65,;7.63,-22.58,;8.96,-21.81,;6.3,-21.81,;7.62,-21.04,)|
Show InChI InChI=1S/C29H27F8NO5S/c30-20-2-1-3-21(15-20)44(42,43)26-12-13-38(24(39)16-4-6-17(7-5-16)25(40)41)23(26)11-8-18-14-19(9-10-22(18)26)27(31,28(32,33)34)29(35,36)37/h1-3,9-10,14-17,23H,4-8,11-13H2,(H,40,41)/t16-,17-,23-,26-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Activity at RORalpha (unknown origin)

J Med Chem 62: 9931-9946 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01369
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM50509337
PNG
(CHEMBL4555822)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1cccc(F)c1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(15.64,-25.66,;14.31,-26.44,;14.32,-24.88,;12.97,-24.1,;11.63,-24.88,;10.29,-24.12,;8.96,-24.89,;8.96,-26.43,;10.3,-27.2,;11.63,-26.44,;12.96,-27.21,;13.28,-28.73,;14.82,-28.9,;15.46,-27.49,;16.97,-27.17,;17.45,-25.71,;17.99,-28.33,;19.49,-28.01,;20.51,-29.15,;20.03,-30.62,;18.52,-30.94,;17.5,-29.79,;21.06,-31.77,;20.57,-33.24,;22.56,-31.46,;11.86,-28.29,;10.76,-29.38,;10.37,-27.89,;12.25,-29.78,;11.15,-30.86,;11.54,-32.35,;13.02,-32.76,;14.12,-31.67,;15.61,-32.08,;13.73,-30.19,;7.63,-24.12,;6.29,-23.35,;6.3,-24.89,;4.96,-24.12,;6.3,-26.43,;4.95,-25.65,;7.63,-22.58,;8.96,-21.81,;6.3,-21.81,;7.62,-21.04,)|
Show InChI InChI=1S/C29H27F8NO5S/c30-20-2-1-3-21(15-20)44(42,43)26-12-13-38(24(39)16-4-6-17(7-5-16)25(40)41)23(26)11-8-18-14-19(9-10-22(18)26)27(31,28(32,33)34)29(35,36)37/h1-3,9-10,14-17,23H,4-8,11-13H2,(H,40,41)/t16-,17-,23-,26-/m1/s1
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n/an/an/an/a 17n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inverse agonist activity at full length human RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity incu...

J Med Chem 62: 9931-9946 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01369
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50509337
PNG
(CHEMBL4555822)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1cccc(F)c1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(15.64,-25.66,;14.31,-26.44,;14.32,-24.88,;12.97,-24.1,;11.63,-24.88,;10.29,-24.12,;8.96,-24.89,;8.96,-26.43,;10.3,-27.2,;11.63,-26.44,;12.96,-27.21,;13.28,-28.73,;14.82,-28.9,;15.46,-27.49,;16.97,-27.17,;17.45,-25.71,;17.99,-28.33,;19.49,-28.01,;20.51,-29.15,;20.03,-30.62,;18.52,-30.94,;17.5,-29.79,;21.06,-31.77,;20.57,-33.24,;22.56,-31.46,;11.86,-28.29,;10.76,-29.38,;10.37,-27.89,;12.25,-29.78,;11.15,-30.86,;11.54,-32.35,;13.02,-32.76,;14.12,-31.67,;15.61,-32.08,;13.73,-30.19,;7.63,-24.12,;6.29,-23.35,;6.3,-24.89,;4.96,-24.12,;6.3,-26.43,;4.95,-25.65,;7.63,-22.58,;8.96,-21.81,;6.3,-21.81,;7.62,-21.04,)|
Show InChI InChI=1S/C29H27F8NO5S/c30-20-2-1-3-21(15-20)44(42,43)26-12-13-38(24(39)16-4-6-17(7-5-16)25(40)41)23(26)11-8-18-14-19(9-10-22(18)26)27(31,28(32,33)34)29(35,36)37/h1-3,9-10,14-17,23H,4-8,11-13H2,(H,40,41)/t16-,17-,23-,26-/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Activity at LXRalpha (unknown origin)

J Med Chem 62: 9931-9946 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01369
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM50509337
PNG
(CHEMBL4555822)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1cccc(F)c1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(15.64,-25.66,;14.31,-26.44,;14.32,-24.88,;12.97,-24.1,;11.63,-24.88,;10.29,-24.12,;8.96,-24.89,;8.96,-26.43,;10.3,-27.2,;11.63,-26.44,;12.96,-27.21,;13.28,-28.73,;14.82,-28.9,;15.46,-27.49,;16.97,-27.17,;17.45,-25.71,;17.99,-28.33,;19.49,-28.01,;20.51,-29.15,;20.03,-30.62,;18.52,-30.94,;17.5,-29.79,;21.06,-31.77,;20.57,-33.24,;22.56,-31.46,;11.86,-28.29,;10.76,-29.38,;10.37,-27.89,;12.25,-29.78,;11.15,-30.86,;11.54,-32.35,;13.02,-32.76,;14.12,-31.67,;15.61,-32.08,;13.73,-30.19,;7.63,-24.12,;6.29,-23.35,;6.3,-24.89,;4.96,-24.12,;6.3,-26.43,;4.95,-25.65,;7.63,-22.58,;8.96,-21.81,;6.3,-21.81,;7.62,-21.04,)|
Show InChI InChI=1S/C29H27F8NO5S/c30-20-2-1-3-21(15-20)44(42,43)26-12-13-38(24(39)16-4-6-17(7-5-16)25(40)41)23(26)11-8-18-14-19(9-10-22(18)26)27(31,28(32,33)34)29(35,36)37/h1-3,9-10,14-17,23H,4-8,11-13H2,(H,40,41)/t16-,17-,23-,26-/m1/s1
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n/an/an/an/a 42n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr befor...

J Med Chem 62: 9931-9946 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01369
More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens (Human))		BDBM50509337
PNG
(CHEMBL4555822)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1cccc(F)c1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(15.64,-25.66,;14.31,-26.44,;14.32,-24.88,;12.97,-24.1,;11.63,-24.88,;10.29,-24.12,;8.96,-24.89,;8.96,-26.43,;10.3,-27.2,;11.63,-26.44,;12.96,-27.21,;13.28,-28.73,;14.82,-28.9,;15.46,-27.49,;16.97,-27.17,;17.45,-25.71,;17.99,-28.33,;19.49,-28.01,;20.51,-29.15,;20.03,-30.62,;18.52,-30.94,;17.5,-29.79,;21.06,-31.77,;20.57,-33.24,;22.56,-31.46,;11.86,-28.29,;10.76,-29.38,;10.37,-27.89,;12.25,-29.78,;11.15,-30.86,;11.54,-32.35,;13.02,-32.76,;14.12,-31.67,;15.61,-32.08,;13.73,-30.19,;7.63,-24.12,;6.29,-23.35,;6.3,-24.89,;4.96,-24.12,;6.3,-26.43,;4.95,-25.65,;7.63,-22.58,;8.96,-21.81,;6.3,-21.81,;7.62,-21.04,)|
Show InChI InChI=1S/C29H27F8NO5S/c30-20-2-1-3-21(15-20)44(42,43)26-12-13-38(24(39)16-4-6-17(7-5-16)25(40)41)23(26)11-8-18-14-19(9-10-22(18)26)27(31,28(32,33)34)29(35,36)37/h1-3,9-10,14-17,23H,4-8,11-13H2,(H,40,41)/t16-,17-,23-,26-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Activity at RORbeta (unknown origin)

J Med Chem 62: 9931-9946 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01369
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50509337
PNG
(CHEMBL4555822)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1cccc(F)c1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(15.64,-25.66,;14.31,-26.44,;14.32,-24.88,;12.97,-24.1,;11.63,-24.88,;10.29,-24.12,;8.96,-24.89,;8.96,-26.43,;10.3,-27.2,;11.63,-26.44,;12.96,-27.21,;13.28,-28.73,;14.82,-28.9,;15.46,-27.49,;16.97,-27.17,;17.45,-25.71,;17.99,-28.33,;19.49,-28.01,;20.51,-29.15,;20.03,-30.62,;18.52,-30.94,;17.5,-29.79,;21.06,-31.77,;20.57,-33.24,;22.56,-31.46,;11.86,-28.29,;10.76,-29.38,;10.37,-27.89,;12.25,-29.78,;11.15,-30.86,;11.54,-32.35,;13.02,-32.76,;14.12,-31.67,;15.61,-32.08,;13.73,-30.19,;7.63,-24.12,;6.29,-23.35,;6.3,-24.89,;4.96,-24.12,;6.3,-26.43,;4.95,-25.65,;7.63,-22.58,;8.96,-21.81,;6.3,-21.81,;7.62,-21.04,)|
Show InChI InChI=1S/C29H27F8NO5S/c30-20-2-1-3-21(15-20)44(42,43)26-12-13-38(24(39)16-4-6-17(7-5-16)25(40)41)23(26)11-8-18-14-19(9-10-22(18)26)27(31,28(32,33)34)29(35,36)37/h1-3,9-10,14-17,23H,4-8,11-13H2,(H,40,41)/t16-,17-,23-,26-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Activity at LXRbeta (unknown origin)

J Med Chem 62: 9931-9946 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01369
More data for this
Ligand-Target Pair