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BDBM50354851 FLUTICASONE FUROATE::Veramyst

SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF

InChI Key: InChIKey=XTULMSXFIHGYFS-VLSRWLAYSA-N

Data: 1 KI  7 IC50  3 EC50

PDB links: 1 PDB ID matches this monomer.

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 11 hits for monomerid = 50354851   
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
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50354851
PNG
(FLUTICASONE FUROATE | Veramyst)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
Show InChI InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
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0.510n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity as...


J Med Chem 61: 4757-4773 (2018)


BindingDB Entry DOI: 10.7270/Q2JS9T19
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50354851
PNG
(FLUTICASONE FUROATE | Veramyst)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
Show InChI InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
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n/an/a 0.0398n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50354851
PNG
(FLUTICASONE FUROATE | Veramyst)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
Show InChI InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone labelled GS Red from human recombinant glucocorticoid receptor after 2 hrs by fluorescence polarization assay


J Med Chem 60: 8591-8605 (2017)


BindingDB Entry DOI: 10.7270/Q2RX9FH8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50354851
PNG
(FLUTICASONE FUROATE | Veramyst)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
Show InChI InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone labelled EL Red from human recombinant estrogen receptor beta after 1 to 5 hrs by fluorescence polarization assay


J Med Chem 60: 8591-8605 (2017)


BindingDB Entry DOI: 10.7270/Q2RX9FH8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50354851
PNG
(FLUTICASONE FUROATE | Veramyst)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
Show InChI InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone labelled EL Red from human recombinant estrogen receptor alpha after 1 to 5 hrs by fluorescence polarization assay


J Med Chem 60: 8591-8605 (2017)


BindingDB Entry DOI: 10.7270/Q2RX9FH8
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50354851
PNG
(FLUTICASONE FUROATE | Veramyst)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
Show InChI InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
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n/an/an/an/a>3.00E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of nuclear translocation of human recombinant ProLabel-tagged mineralocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminesce...


J Med Chem 61: 4757-4773 (2018)


BindingDB Entry DOI: 10.7270/Q2JS9T19
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50354851
PNG
(FLUTICASONE FUROATE | Veramyst)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
Show InChI InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
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n/an/a 21n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone labelled PL Red from human recombinant progesterone receptor after 1 to 6 hrs ligand by fluorescence polarization assay


J Med Chem 60: 8591-8605 (2017)


BindingDB Entry DOI: 10.7270/Q2RX9FH8
More data for this
Ligand-Target Pair
Androgen Receptor


(Rattus norvegicus (Rat))
BDBM50354851
PNG
(FLUTICASONE FUROATE | Veramyst)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
Show InChI InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
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n/an/a 1.88E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone labelled AL green from rat recombinant His/GST-tagged androgen receptor LBD after 4 to 6 hrs by fluorescence polarization a...


J Med Chem 60: 8591-8605 (2017)


BindingDB Entry DOI: 10.7270/Q2RX9FH8
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50354851
PNG
(FLUTICASONE FUROATE | Veramyst)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
Show InChI InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
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n/an/an/an/a 0.400n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence...


J Med Chem 61: 4757-4773 (2018)


BindingDB Entry DOI: 10.7270/Q2JS9T19
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50354851
PNG
(FLUTICASONE FUROATE | Veramyst)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
Show InChI InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
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n/an/an/an/a 0.490n/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity


Bioorg Med Chem Lett 21: 5826-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.106
BindingDB Entry DOI: 10.7270/Q22V2GH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50354851
PNG
(FLUTICASONE FUROATE | Veramyst)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
Show InChI InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
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n/an/a 166n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-aldosterone from N terminal maltose binding protein tagged human mineralocorticoid receptor LBD (726 to 984 residues) expressed ...


J Med Chem 60: 8591-8605 (2017)


BindingDB Entry DOI: 10.7270/Q2RX9FH8
More data for this
Ligand-Target Pair