BDBM50326777 (2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one::20-hydroxyecdysone::CHEMBL224128

SMILES: CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

InChI Key: InChIKey=NKDFYOWSKOHCCO-YPVLXUMRSA-N

Data: 2 KI  9 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 11 hits for monomerid = 50326777   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Ultraspiracle (Nezara viridula)	BDBM50326777 ((2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydrox...) Show SMILES CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |r,t:16| Show InChI InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CSIRO Materials Science and Engineering and CSIRO Food and Nutritional Sciences Curated by ChEMBL					Assay Description Displacement of [3H]PonA from recombinant Nezara viridula EcR10				Pest Manag Sci 67: 1457-67 (2011) Article DOI: 10.1002/ps.2200 BindingDB Entry DOI: 10.7270/Q2B27Z6B
					More data for this Ligand-Target Pair
Ultraspiracle (Nezara viridula)	BDBM50326777 ((2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydrox...) Show SMILES CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |r,t:16| Show InChI InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CSIRO Materials Science and Engineering and CSIRO Food and Nutritional Sciences Curated by ChEMBL					Assay Description Displacement of [3H]PonA from recombinant Nezara viridula EcR11				Pest Manag Sci 67: 1457-67 (2011) Article DOI: 10.1002/ps.2200 BindingDB Entry DOI: 10.7270/Q2B27Z6B
					More data for this Ligand-Target Pair
Ecdysone receptor (Drosophila melanogaster)	BDBM50326777 ((2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydrox...) Show SMILES CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |r,t:16| Show InChI InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	45.7	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Binding affinity to ecdysone receptor ligand binding domain in Drosophila melanogaster assessed as number of hydrogen bonds formed				Bioorg Med Chem 17: 5868-73 (2009) Article DOI: 10.1016/j.bmc.2009.07.011 BindingDB Entry DOI: 10.7270/Q2H70H2S
					More data for this Ligand-Target Pair
Ecdysone receptor (Leptinotarsa decemlineata)	BDBM50326777 ((2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydrox...) Show SMILES CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |r,t:16| Show InChI InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	437	n/a	n/a	n/a	n/a	n/a	n/a
CSIRO Materials Science and Engineering and CSIRO Food and Nutritional Sciences Curated by ChEMBL					Assay Description Binding affinity to Leptinotarsa decemlineata EcR				Pest Manag Sci 67: 1457-67 (2011) Article DOI: 10.1002/ps.2200 BindingDB Entry DOI: 10.7270/Q2B27Z6B
					More data for this Ligand-Target Pair
Protein ultraspiracle (Drosophila melanogaster)	BDBM50326777 ((2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydrox...) Show SMILES CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |r,t:16| Show InChI InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
CSIRO Materials Science and Engineering and CSIRO Food and Nutritional Sciences Curated by ChEMBL					Assay Description Binding affinity to Drosophila melanogaster EcR				Pest Manag Sci 67: 1457-67 (2011) Article DOI: 10.1002/ps.2200 BindingDB Entry DOI: 10.7270/Q2B27Z6B
					More data for this Ligand-Target Pair
Ultraspiracle (Nezara viridula)	BDBM50326777 ((2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydrox...) Show SMILES CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |r,t:16| Show InChI InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.05E+3	n/a	n/a	n/a	n/a	n/a	n/a
CSIRO Materials Science and Engineering and CSIRO Food and Nutritional Sciences Curated by ChEMBL					Assay Description Binding affinity to Nezara viridula EcR				Pest Manag Sci 67: 1457-67 (2011) Article DOI: 10.1002/ps.2200 BindingDB Entry DOI: 10.7270/Q2B27Z6B
					More data for this Ligand-Target Pair
Ultraspiracle (Nezara viridula)	BDBM50326777 ((2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydrox...) Show SMILES CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |r,t:16| Show InChI InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
CSIRO Materials Science and Engineering and CSIRO Food and Nutritional Sciences Curated by ChEMBL					Assay Description Displacement of [3H]PonA from recombinant Nezara viridula EcR10				Pest Manag Sci 67: 1457-67 (2011) Article DOI: 10.1002/ps.2200 BindingDB Entry DOI: 10.7270/Q2B27Z6B
					More data for this Ligand-Target Pair
Ultraspiracle protein (Spodoptera frugiperda)	BDBM50326777 ((2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydrox...) Show SMILES CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |r,t:16| Show InChI InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	166	n/a	n/a	n/a	n/a	n/a	n/a
CSIRO Materials Science and Engineering and CSIRO Food and Nutritional Sciences Curated by ChEMBL					Assay Description Binding affinity to Spodoptera frugiperda (fall armyworm) EcR				Pest Manag Sci 67: 1457-67 (2011) Article DOI: 10.1002/ps.2200 BindingDB Entry DOI: 10.7270/Q2B27Z6B
					More data for this Ligand-Target Pair
Ecdysone receptor (Lucilia cuprina)	BDBM50326777 ((2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydrox...) Show SMILES CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |r,t:16| Show InChI InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
CSIRO Molecular and Health Technologies Curated by ChEMBL					Assay Description Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding domain after 3 hrs by fluorescence polarization assay				Bioorg Med Chem 18: 5647-60 (2010) Article DOI: 10.1016/j.bmc.2010.06.020 BindingDB Entry DOI: 10.7270/Q2MK6D43
					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM50326777 ((2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydrox...) Show SMILES CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |r,t:16| Show InChI InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.506	n/a	n/a	n/a	n/a	n/a	n/a
University of Monastir Curated by ChEMBL					Assay Description Inhibition of BchE in human plasma incubated for 30 mins using butyrylthiocholine substrate at 37 degC by DTNB dye based spectrophotometry				Bioorg Med Chem Lett 25: 1665-70 (2015) Article DOI: 10.1016/j.bmcl.2015.03.028 BindingDB Entry DOI: 10.7270/Q20V8FFG
					More data for this Ligand-Target Pair
Ultraspiracle (Nezara viridula)	BDBM50326777 ((2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydrox...) Show SMILES CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |r,t:16| Show InChI InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
CSIRO Materials Science and Engineering and CSIRO Food and Nutritional Sciences Curated by ChEMBL					Assay Description Displacement of [3H]PonA from recombinant Nezara viridula EcR11				Pest Manag Sci 67: 1457-67 (2011) Article DOI: 10.1002/ps.2200 BindingDB Entry DOI: 10.7270/Q2B27Z6B
					More data for this Ligand-Target Pair