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BDBM50461079 CHEMBL4227543::US10457637, Compound 65

SMILES: CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(CCN2CCOCC2)c(c1)S(C)(=N)=O

InChI Key: InChIKey=JXWVEYDXIMPHDP-UHFFFAOYSA-N

Data: 3 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50461079   
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))
BDBM50461079
PNG
(CHEMBL4227543 | US10457637, Compound 65)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(CCN2CCOCC2)c(c1)S(C)(=N)=O
Show InChI InChI=1S/C25H37N3O4S2/c1-5-21-6-9-23(10-7-21)28(19-20(2)3)34(30,31)24-11-8-22(25(18-24)33(4,26)29)12-13-27-14-16-32-17-15-27/h6-11,18,20,26H,5,12-17,19H2,1-4H3
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PC sid
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Article
PubMed
n/an/a 490n/an/an/an/an/an/a



Nestle Skin Health

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...


Bioorg Med Chem Lett 28: 1269-1273 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.041
BindingDB Entry DOI: 10.7270/Q2WD437Q
More data for this
Ligand-Target Pair
Interleukin-17A


(Homo sapiens (Human))
BDBM50461079
PNG
(CHEMBL4227543 | US10457637, Compound 65)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(CCN2CCOCC2)c(c1)S(C)(=N)=O
Show InChI InChI=1S/C25H37N3O4S2/c1-5-21-6-9-23(10-7-21)28(19-20(2)3)34(30,31)24-11-8-22(25(18-24)33(4,26)29)12-13-27-14-16-32-17-15-27/h6-11,18,20,26H,5,12-17,19H2,1-4H3
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US Patent
n/an/a 550n/an/an/an/an/an/a



GALDERMA RESEARCH & DEVELOPMENT

US Patent


Assay Description
This model allows measurement of the effect of inhibitors on IL-17A secretion by CD4+ cells. The cells are frozen CD4+ cells (STEMCELL, #70026), isol...


US Patent US10457637 (2019)


BindingDB Entry DOI: 10.7270/Q2WS8WMG
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50461079
PNG
(CHEMBL4227543 | US10457637, Compound 65)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(CCN2CCOCC2)c(c1)S(C)(=N)=O
Show InChI InChI=1S/C25H37N3O4S2/c1-5-21-6-9-23(10-7-21)28(19-20(2)3)34(30,31)24-11-8-22(25(18-24)33(4,26)29)12-13-27-14-16-32-17-15-27/h6-11,18,20,26H,5,12-17,19H2,1-4H3
PDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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PC cid
PC sid
UniChem
US Patent
n/an/a 550n/an/an/an/an/an/a



GALDERMA RESEARCH & DEVELOPMENT

US Patent


Assay Description
The RORγ transactivation model was developed from the line HG5LN, which is a HeLa line that stably expresses a luciferase reporter gene controll...


US Patent US10457637 (2019)


BindingDB Entry DOI: 10.7270/Q2WS8WMG
More data for this
Ligand-Target Pair