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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Ecdysone receptor' and Ligand = 'BDBM50128305'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ecdysone receptor


(Choristoneura fumiferana)
BDBM50128305
PNG
(3-methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenz...)
Show SMILES COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
Show InChI InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
PDB
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PubMed
n/an/an/an/a 280n/an/an/an/a



RHeoGene

Curated by ChEMBL


Assay Description
Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells


Bioorg Med Chem Lett 13: 1883-6 (2003)


BindingDB Entry DOI: 10.7270/Q2TM79HC
More data for this
Ligand-Target Pair
Ecdysone receptor


(Bombyx mori)
BDBM50128305
PNG
(3-methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenz...)
Show SMILES COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
Show InChI InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PubMed
n/an/an/an/a 100n/an/an/an/a



RHeoGene

Curated by ChEMBL


Assay Description
Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK-293 cell-l...


Bioorg Med Chem Lett 13: 1883-6 (2003)


BindingDB Entry DOI: 10.7270/Q2TM79HC
More data for this
Ligand-Target Pair
Ecdysone receptor


(Bombyx mori)
BDBM50128305
PNG
(3-methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenz...)
Show SMILES COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
Show InChI InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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Article
PubMed
n/an/an/an/a 6n/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay


Pest Manag Sci 66: 1215-29 (2010)


Article DOI: 10.1002/ps.1998
BindingDB Entry DOI: 10.7270/Q2FT8PXB
More data for this
Ligand-Target Pair
Ecdysone receptor


(Bombyx mori)
BDBM50128305
PNG
(3-methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenz...)
Show SMILES COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
Show InChI InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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Article
PubMed
n/an/an/an/a 3.40n/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay


Pest Manag Sci 66: 526-35 (2010)


Article DOI: 10.1002/ps.1903
BindingDB Entry DOI: 10.7270/Q2KK9FPH
More data for this
Ligand-Target Pair
Ecdysone receptor


(Spodoptera littoralis)
BDBM50128305
PNG
(3-methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenz...)
Show SMILES COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
Show InChI InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

B.MOAD
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CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 6n/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay


Pest Manag Sci 66: 526-35 (2010)


Article DOI: 10.1002/ps.1903
BindingDB Entry DOI: 10.7270/Q2KK9FPH
More data for this
Ligand-Target Pair