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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: 3 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 3 hits for monomerid = 50326777   
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
Cholinesterase


(Homo sapiens (human))
BDBM50326777
PNG
((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
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
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Article
PubMed
n/an/a 0.506n/an/an/an/an/an/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
Ecdysone receptor


(Drosophila melanogaster)
BDBM50326777
PNG
((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
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
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Article
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n/an/a 45.7n/an/an/an/an/an/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


(Lucilia cuprina)
BDBM50326777
PNG
((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
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
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Article
PubMed
n/an/a 5.50E+3n/an/an/an/an/an/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