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BDBM50509328 CHEMBL4452650

SMILES: [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)Cc1ccccc1)C(F)(C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=RTRLDILTCFOVAH-URNDPJOWSA-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 = 50509328   
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
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM50509328
PNG
(CHEMBL4452650)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)Cc1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(38.9,-47.28,;37.57,-48.06,;37.57,-46.51,;36.22,-45.72,;34.88,-46.5,;33.55,-45.74,;32.22,-46.51,;32.22,-48.05,;33.55,-48.82,;34.88,-48.06,;36.22,-48.83,;36.53,-50.35,;38.08,-50.52,;38.72,-49.11,;40.23,-48.8,;40.71,-47.34,;41.25,-49.95,;42.74,-49.63,;43.77,-50.78,;43.29,-52.25,;41.78,-52.56,;40.75,-51.41,;44.31,-53.4,;43.83,-54.86,;45.82,-53.08,;35.12,-49.92,;34.02,-51.01,;33.62,-49.51,;35.5,-51.41,;34.4,-52.49,;32.93,-52.07,;31.83,-53.15,;32.21,-54.64,;33.71,-55.05,;34.8,-53.97,;30.89,-45.74,;29.55,-44.97,;29.55,-46.51,;28.22,-45.74,;29.55,-48.05,;28.21,-47.27,;30.89,-44.2,;32.22,-43.43,;29.55,-43.43,;30.88,-42.66,)|
Show InChI InChI=1S/C30H30F7NO5S/c31-28(29(32,33)34,30(35,36)37)22-11-12-23-21(16-22)10-13-24-27(23,44(42,43)17-18-4-2-1-3-5-18)14-15-38(24)25(39)19-6-8-20(9-7-19)26(40)41/h1-5,11-12,16,19-20,24H,6-10,13-15,17H2,(H,40,41)/t19-,20-,24-,27-/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 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
Pregnane X receptor


(Homo sapiens (Human))		BDBM50509328
PNG
(CHEMBL4452650)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)Cc1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(38.9,-47.28,;37.57,-48.06,;37.57,-46.51,;36.22,-45.72,;34.88,-46.5,;33.55,-45.74,;32.22,-46.51,;32.22,-48.05,;33.55,-48.82,;34.88,-48.06,;36.22,-48.83,;36.53,-50.35,;38.08,-50.52,;38.72,-49.11,;40.23,-48.8,;40.71,-47.34,;41.25,-49.95,;42.74,-49.63,;43.77,-50.78,;43.29,-52.25,;41.78,-52.56,;40.75,-51.41,;44.31,-53.4,;43.83,-54.86,;45.82,-53.08,;35.12,-49.92,;34.02,-51.01,;33.62,-49.51,;35.5,-51.41,;34.4,-52.49,;32.93,-52.07,;31.83,-53.15,;32.21,-54.64,;33.71,-55.05,;34.8,-53.97,;30.89,-45.74,;29.55,-44.97,;29.55,-46.51,;28.22,-45.74,;29.55,-48.05,;28.21,-47.27,;30.89,-44.2,;32.22,-43.43,;29.55,-43.43,;30.88,-42.66,)|
Show InChI InChI=1S/C30H30F7NO5S/c31-28(29(32,33)34,30(35,36)37)22-11-12-23-21(16-22)10-13-24-27(23,44(42,43)17-18-4-2-1-3-5-18)14-15-38(24)25(39)19-6-8-20(9-7-19)26(40)41/h1-5,11-12,16,19-20,24H,6-10,13-15,17H2,(H,40,41)/t19-,20-,24-,27-/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
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50509328
PNG
(CHEMBL4452650)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)Cc1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(38.9,-47.28,;37.57,-48.06,;37.57,-46.51,;36.22,-45.72,;34.88,-46.5,;33.55,-45.74,;32.22,-46.51,;32.22,-48.05,;33.55,-48.82,;34.88,-48.06,;36.22,-48.83,;36.53,-50.35,;38.08,-50.52,;38.72,-49.11,;40.23,-48.8,;40.71,-47.34,;41.25,-49.95,;42.74,-49.63,;43.77,-50.78,;43.29,-52.25,;41.78,-52.56,;40.75,-51.41,;44.31,-53.4,;43.83,-54.86,;45.82,-53.08,;35.12,-49.92,;34.02,-51.01,;33.62,-49.51,;35.5,-51.41,;34.4,-52.49,;32.93,-52.07,;31.83,-53.15,;32.21,-54.64,;33.71,-55.05,;34.8,-53.97,;30.89,-45.74,;29.55,-44.97,;29.55,-46.51,;28.22,-45.74,;29.55,-48.05,;28.21,-47.27,;30.89,-44.2,;32.22,-43.43,;29.55,-43.43,;30.88,-42.66,)|
Show InChI InChI=1S/C30H30F7NO5S/c31-28(29(32,33)34,30(35,36)37)22-11-12-23-21(16-22)10-13-24-27(23,44(42,43)17-18-4-2-1-3-5-18)14-15-38(24)25(39)19-6-8-20(9-7-19)26(40)41/h1-5,11-12,16,19-20,24H,6-10,13-15,17H2,(H,40,41)/t19-,20-,24-,27-/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
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50509328
PNG
(CHEMBL4452650)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)Cc1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(38.9,-47.28,;37.57,-48.06,;37.57,-46.51,;36.22,-45.72,;34.88,-46.5,;33.55,-45.74,;32.22,-46.51,;32.22,-48.05,;33.55,-48.82,;34.88,-48.06,;36.22,-48.83,;36.53,-50.35,;38.08,-50.52,;38.72,-49.11,;40.23,-48.8,;40.71,-47.34,;41.25,-49.95,;42.74,-49.63,;43.77,-50.78,;43.29,-52.25,;41.78,-52.56,;40.75,-51.41,;44.31,-53.4,;43.83,-54.86,;45.82,-53.08,;35.12,-49.92,;34.02,-51.01,;33.62,-49.51,;35.5,-51.41,;34.4,-52.49,;32.93,-52.07,;31.83,-53.15,;32.21,-54.64,;33.71,-55.05,;34.8,-53.97,;30.89,-45.74,;29.55,-44.97,;29.55,-46.51,;28.22,-45.74,;29.55,-48.05,;28.21,-47.27,;30.89,-44.2,;32.22,-43.43,;29.55,-43.43,;30.88,-42.66,)|
Show InChI InChI=1S/C30H30F7NO5S/c31-28(29(32,33)34,30(35,36)37)22-11-12-23-21(16-22)10-13-24-27(23,44(42,43)17-18-4-2-1-3-5-18)14-15-38(24)25(39)19-6-8-20(9-7-19)26(40)41/h1-5,11-12,16,19-20,24H,6-10,13-15,17H2,(H,40,41)/t19-,20-,24-,27-/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 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-alpha


(Homo sapiens (Human))		BDBM50509328
PNG
(CHEMBL4452650)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)Cc1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(38.9,-47.28,;37.57,-48.06,;37.57,-46.51,;36.22,-45.72,;34.88,-46.5,;33.55,-45.74,;32.22,-46.51,;32.22,-48.05,;33.55,-48.82,;34.88,-48.06,;36.22,-48.83,;36.53,-50.35,;38.08,-50.52,;38.72,-49.11,;40.23,-48.8,;40.71,-47.34,;41.25,-49.95,;42.74,-49.63,;43.77,-50.78,;43.29,-52.25,;41.78,-52.56,;40.75,-51.41,;44.31,-53.4,;43.83,-54.86,;45.82,-53.08,;35.12,-49.92,;34.02,-51.01,;33.62,-49.51,;35.5,-51.41,;34.4,-52.49,;32.93,-52.07,;31.83,-53.15,;32.21,-54.64,;33.71,-55.05,;34.8,-53.97,;30.89,-45.74,;29.55,-44.97,;29.55,-46.51,;28.22,-45.74,;29.55,-48.05,;28.21,-47.27,;30.89,-44.2,;32.22,-43.43,;29.55,-43.43,;30.88,-42.66,)|
Show InChI InChI=1S/C30H30F7NO5S/c31-28(29(32,33)34,30(35,36)37)22-11-12-23-21(16-22)10-13-24-27(23,44(42,43)17-18-4-2-1-3-5-18)14-15-38(24)25(39)19-6-8-20(9-7-19)26(40)41/h1-5,11-12,16,19-20,24H,6-10,13-15,17H2,(H,40,41)/t19-,20-,24-,27-/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-beta


(Homo sapiens (Human))		BDBM50509328
PNG
(CHEMBL4452650)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)Cc1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(38.9,-47.28,;37.57,-48.06,;37.57,-46.51,;36.22,-45.72,;34.88,-46.5,;33.55,-45.74,;32.22,-46.51,;32.22,-48.05,;33.55,-48.82,;34.88,-48.06,;36.22,-48.83,;36.53,-50.35,;38.08,-50.52,;38.72,-49.11,;40.23,-48.8,;40.71,-47.34,;41.25,-49.95,;42.74,-49.63,;43.77,-50.78,;43.29,-52.25,;41.78,-52.56,;40.75,-51.41,;44.31,-53.4,;43.83,-54.86,;45.82,-53.08,;35.12,-49.92,;34.02,-51.01,;33.62,-49.51,;35.5,-51.41,;34.4,-52.49,;32.93,-52.07,;31.83,-53.15,;32.21,-54.64,;33.71,-55.05,;34.8,-53.97,;30.89,-45.74,;29.55,-44.97,;29.55,-46.51,;28.22,-45.74,;29.55,-48.05,;28.21,-47.27,;30.89,-44.2,;32.22,-43.43,;29.55,-43.43,;30.88,-42.66,)|
Show InChI InChI=1S/C30H30F7NO5S/c31-28(29(32,33)34,30(35,36)37)22-11-12-23-21(16-22)10-13-24-27(23,44(42,43)17-18-4-2-1-3-5-18)14-15-38(24)25(39)19-6-8-20(9-7-19)26(40)41/h1-5,11-12,16,19-20,24H,6-10,13-15,17H2,(H,40,41)/t19-,20-,24-,27-/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
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))		BDBM50509328
PNG
(CHEMBL4452650)
Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)Cc1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(38.9,-47.28,;37.57,-48.06,;37.57,-46.51,;36.22,-45.72,;34.88,-46.5,;33.55,-45.74,;32.22,-46.51,;32.22,-48.05,;33.55,-48.82,;34.88,-48.06,;36.22,-48.83,;36.53,-50.35,;38.08,-50.52,;38.72,-49.11,;40.23,-48.8,;40.71,-47.34,;41.25,-49.95,;42.74,-49.63,;43.77,-50.78,;43.29,-52.25,;41.78,-52.56,;40.75,-51.41,;44.31,-53.4,;43.83,-54.86,;45.82,-53.08,;35.12,-49.92,;34.02,-51.01,;33.62,-49.51,;35.5,-51.41,;34.4,-52.49,;32.93,-52.07,;31.83,-53.15,;32.21,-54.64,;33.71,-55.05,;34.8,-53.97,;30.89,-45.74,;29.55,-44.97,;29.55,-46.51,;28.22,-45.74,;29.55,-48.05,;28.21,-47.27,;30.89,-44.2,;32.22,-43.43,;29.55,-43.43,;30.88,-42.66,)|
Show InChI InChI=1S/C30H30F7NO5S/c31-28(29(32,33)34,30(35,36)37)22-11-12-23-21(16-22)10-13-24-27(23,44(42,43)17-18-4-2-1-3-5-18)14-15-38(24)25(39)19-6-8-20(9-7-19)26(40)41/h1-5,11-12,16,19-20,24H,6-10,13-15,17H2,(H,40,41)/t19-,20-,24-,27-/m1/s1
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n/an/an/an/a 201n/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