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BDBM50110730 CHEMBL3605919

SMILES: COc1cc(F)ccc1-c1c(CN(C)Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(cc12)C(C)C

InChI Key: InChIKey=MFAGIEMFDDDLMT-UHFFFAOYSA-N

Data: 4 KI  2 IC50

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 6 hits for monomerid = 50110730   
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))
BDBM50110730
PNG
(CHEMBL3605919)
Show SMILES COc1cc(F)ccc1-c1c(CN(C)Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(cc12)C(C)C |(-1,4.66,;-.24,3.69,;1.29,3.91,;1.86,5.34,;3.38,5.55,;3.84,6.7,;4.33,4.34,;3.76,2.91,;2.23,2.7,;1.76,1.24,;2.66,.02,;4.2,.03,;4.98,-1.29,;4.37,-2.37,;6.52,-1.28,;7.3,-2.61,;8.84,-2.59,;9.62,-3.92,;8.87,-5.26,;7.33,-5.27,;6.54,-3.95,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-1.02,-3.09,;-2.35,-3.87,;-3.42,-3.26,;-2.35,-5.1,;-3.42,-4.49,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-3.72,1.53,;-3.72,2.76,;-4.78,.91,)|
Show InChI InChI=1S/C28H32FN3O3S/c1-18(2)20-13-23-27(22-12-11-21(29)15-26(22)35-4)25(17-32(3)16-19-9-7-6-8-10-19)30-28(23)24(14-20)31-36(5,33)34/h6-15,18,30-31H,16-17H2,1-5H3
PDB

KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
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1.20n/an/an/an/an/an/an/an/a



Eli Lilly Biotechnology Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competiti...


J Med Chem 58: 6607-18 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7RMV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM50110730
PNG
(CHEMBL3605919)
Show SMILES COc1cc(F)ccc1-c1c(CN(C)Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(cc12)C(C)C |(-1,4.66,;-.24,3.69,;1.29,3.91,;1.86,5.34,;3.38,5.55,;3.84,6.7,;4.33,4.34,;3.76,2.91,;2.23,2.7,;1.76,1.24,;2.66,.02,;4.2,.03,;4.98,-1.29,;4.37,-2.37,;6.52,-1.28,;7.3,-2.61,;8.84,-2.59,;9.62,-3.92,;8.87,-5.26,;7.33,-5.27,;6.54,-3.95,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-1.02,-3.09,;-2.35,-3.87,;-3.42,-3.26,;-2.35,-5.1,;-3.42,-4.49,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-3.72,1.53,;-3.72,2.76,;-4.78,.91,)|
Show InChI InChI=1S/C28H32FN3O3S/c1-18(2)20-13-23-27(22-12-11-21(29)15-26(22)35-4)25(17-32(3)16-19-9-7-6-8-10-19)30-28(23)24(14-20)31-36(5,33)34/h6-15,18,30-31H,16-17H2,1-5H3
PDB

KEGG

UniProtKB/SwissProt

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64n/an/an/an/an/an/an/an/a



Eli Lilly Biotechnology Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-progesterone from human progesterone receptor expressed in HEK293 cells by scintillation counting based radioligand competition ...


J Med Chem 58: 6607-18 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7RMV
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50110730
PNG
(CHEMBL3605919)
Show SMILES COc1cc(F)ccc1-c1c(CN(C)Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(cc12)C(C)C |(-1,4.66,;-.24,3.69,;1.29,3.91,;1.86,5.34,;3.38,5.55,;3.84,6.7,;4.33,4.34,;3.76,2.91,;2.23,2.7,;1.76,1.24,;2.66,.02,;4.2,.03,;4.98,-1.29,;4.37,-2.37,;6.52,-1.28,;7.3,-2.61,;8.84,-2.59,;9.62,-3.92,;8.87,-5.26,;7.33,-5.27,;6.54,-3.95,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-1.02,-3.09,;-2.35,-3.87,;-3.42,-3.26,;-2.35,-5.1,;-3.42,-4.49,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-3.72,1.53,;-3.72,2.76,;-4.78,.91,)|
Show InChI InChI=1S/C28H32FN3O3S/c1-18(2)20-13-23-27(22-12-11-21(29)15-26(22)35-4)25(17-32(3)16-19-9-7-6-8-10-19)30-28(23)24(14-20)31-36(5,33)34/h6-15,18,30-31H,16-17H2,1-5H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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232n/an/an/an/an/an/an/an/a



Eli Lilly Biotechnology Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells by scintillation counting based radioligand competition ...


J Med Chem 58: 6607-18 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7RMV
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50110730
PNG
(CHEMBL3605919)
Show SMILES COc1cc(F)ccc1-c1c(CN(C)Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(cc12)C(C)C |(-1,4.66,;-.24,3.69,;1.29,3.91,;1.86,5.34,;3.38,5.55,;3.84,6.7,;4.33,4.34,;3.76,2.91,;2.23,2.7,;1.76,1.24,;2.66,.02,;4.2,.03,;4.98,-1.29,;4.37,-2.37,;6.52,-1.28,;7.3,-2.61,;8.84,-2.59,;9.62,-3.92,;8.87,-5.26,;7.33,-5.27,;6.54,-3.95,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-1.02,-3.09,;-2.35,-3.87,;-3.42,-3.26,;-2.35,-5.1,;-3.42,-4.49,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-3.72,1.53,;-3.72,2.76,;-4.78,.91,)|
Show InChI InChI=1S/C28H32FN3O3S/c1-18(2)20-13-23-27(22-12-11-21(29)15-26(22)35-4)25(17-32(3)16-19-9-7-6-8-10-19)30-28(23)24(14-20)31-36(5,33)34/h6-15,18,30-31H,16-17H2,1-5H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
PDB
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1.58E+3n/an/an/an/an/an/an/an/a



Eli Lilly Biotechnology Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competit...


J Med Chem 58: 6607-18 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7RMV
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50110730
PNG
(CHEMBL3605919)
Show SMILES COc1cc(F)ccc1-c1c(CN(C)Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(cc12)C(C)C |(-1,4.66,;-.24,3.69,;1.29,3.91,;1.86,5.34,;3.38,5.55,;3.84,6.7,;4.33,4.34,;3.76,2.91,;2.23,2.7,;1.76,1.24,;2.66,.02,;4.2,.03,;4.98,-1.29,;4.37,-2.37,;6.52,-1.28,;7.3,-2.61,;8.84,-2.59,;9.62,-3.92,;8.87,-5.26,;7.33,-5.27,;6.54,-3.95,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-1.02,-3.09,;-2.35,-3.87,;-3.42,-3.26,;-2.35,-5.1,;-3.42,-4.49,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-3.72,1.53,;-3.72,2.76,;-4.78,.91,)|
Show InChI InChI=1S/C28H32FN3O3S/c1-18(2)20-13-23-27(22-12-11-21(29)15-26(22)35-4)25(17-32(3)16-19-9-7-6-8-10-19)30-28(23)24(14-20)31-36(5,33)34/h6-15,18,30-31H,16-17H2,1-5H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
PDB
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PDB
PubMed
n/an/a 2.80n/an/an/an/an/an/a



Eli Lilly Biotechnology Center

Curated by ChEMBL


Assay Description
Antagonist activity against glucocorticoid receptor (unknown origin) expressed in HEK293 cells by GRE-dependent luciferase reporter gene assay


J Med Chem 58: 6607-18 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7RMV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid


(RAT)
BDBM50110730
PNG
(CHEMBL3605919)
Show SMILES COc1cc(F)ccc1-c1c(CN(C)Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(cc12)C(C)C |(-1,4.66,;-.24,3.69,;1.29,3.91,;1.86,5.34,;3.38,5.55,;3.84,6.7,;4.33,4.34,;3.76,2.91,;2.23,2.7,;1.76,1.24,;2.66,.02,;4.2,.03,;4.98,-1.29,;4.37,-2.37,;6.52,-1.28,;7.3,-2.61,;8.84,-2.59,;9.62,-3.92,;8.87,-5.26,;7.33,-5.27,;6.54,-3.95,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-1.02,-3.09,;-2.35,-3.87,;-3.42,-3.26,;-2.35,-5.1,;-3.42,-4.49,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-3.72,1.53,;-3.72,2.76,;-4.78,.91,)|
Show InChI InChI=1S/C28H32FN3O3S/c1-18(2)20-13-23-27(22-12-11-21(29)15-26(22)35-4)25(17-32(3)16-19-9-7-6-8-10-19)30-28(23)24(14-20)31-36(5,33)34/h6-15,18,30-31H,16-17H2,1-5H3
PDB

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
PDB
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n/an/a 11n/an/an/an/an/an/a



Eli Lilly Biotechnology Center

Curated by ChEMBL


Assay Description
Antagonist activity against glucocorticoid receptor in rat H4-IIE cells assessed as inhibition of dexamethasone-induced receptor transactivation pre-...


J Med Chem 58: 6607-18 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7RMV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)