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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with Target = 'Ecdysone receptor' AND taxid = 7227   
Target
(Institution)
LigandTarget
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


(Drosophila melanogaster)
BDBM50326776
PNG
(2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE | CHEM...)
Show SMILES CC(C)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/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
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n/an/a 1.29n/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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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


Citation and Details
More data for this
Ligand-Target Pair
Ecdysone receptor


(Drosophila melanogaster)
BDBM50414658
PNG
(CHEMBL559048)
Show SMILES CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H46O5/c1-15(2)6-9-24(31)27(5,32)23-8-7-17-16-12-20(28)19-13-21(29)22(30)14-26(19,4)18(16)10-11-25(17,23)3/h15-19,21-24,29-32H,6-14H2,1-5H3/t16-,17-,18-,19-,21+,22-,23-,24+,25-,26+,27+/m0/s1
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n/an/a 58.9n/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


Citation and Details
More data for this
Ligand-Target Pair
Ecdysone receptor


(Drosophila melanogaster)
BDBM50414645
PNG
(CYASTERONE)
Show SMILES C[C@H]1OC(=O)[C@@H](C)[C@@H]1C[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/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
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n/an/a 61.7n/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


Citation and Details
More data for this
Ligand-Target Pair
Ecdysone receptor


(Drosophila melanogaster)
BDBM50414646
PNG
(INOKOSTERONE)
Show SMILES C[C@H](CO)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/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16-,18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1
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n/an/a 91.2n/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


Citation and Details
More data for this
Ligand-Target Pair
Ecdysone receptor


(Drosophila melanogaster)
BDBM50226672
PNG
(CHEMBL255034 | makisterone A)
Show SMILES C[C@H](C[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)C(C)(C)O
Show InChI InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1
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n/an/a 112n/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


Citation and Details
More data for this
Ligand-Target Pair
Ecdysone receptor


(Drosophila melanogaster)
BDBM50414659
PNG
(CHEMBL564892)
Show SMILES CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H46O5/c1-15(2)6-9-24(31)27(5,32)23-8-7-17-16-12-20(28)19-13-21(29)22(30)14-26(19,4)18(16)10-11-25(17,23)3/h15-19,21-24,29-32H,6-14H2,1-5H3/t16-,17-,18-,19+,21-,22+,23-,24+,25-,26+,27+/m0/s1
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n/an/a 324n/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


Citation and Details
More data for this
Ligand-Target Pair
Ecdysone receptor


(Drosophila melanogaster)
BDBM50414652
PNG
(CHEMBL559941)
Show SMILES CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H46O4/c1-16(2)6-9-24(30)27(5,31)23-8-7-19-18-15-22(29)21-14-17(28)10-12-25(21,3)20(18)11-13-26(19,23)4/h16-21,23-24,28,30-31H,6-15H2,1-5H3/t17-,18+,19+,20+,21-,23+,24-,25-,26+,27-/m1/s1
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n/an/a 794n/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


Citation and Details
More data for this
Ligand-Target Pair
Ecdysone receptor


(Drosophila melanogaster)
BDBM50414651
PNG
(ECDYSONE)
Show SMILES C[C@H]([C@@H](O)CCC(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/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16-,17+,19-,20-,22-,23-,25-,26-,27-/m0/s1
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n/an/a 2.57E+3n/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


Citation and Details
More data for this
Ligand-Target Pair
Ecdysone receptor


(Drosophila melanogaster)
BDBM50414655
PNG
(CHEMBL560796)
Show SMILES CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H46O4/c1-16(2)6-9-24(30)27(5,31)23-8-7-19-18-15-22(29)21-14-17(28)10-12-25(21,3)20(18)11-13-26(19,23)4/h16-21,23-24,28,30-31H,6-15H2,1-5H3/t17-,18-,19-,20-,21+,23-,24+,25+,26-,27+/m0/s1
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n/an/a 9.55E+3n/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


Citation and Details
More data for this
Ligand-Target Pair
Ecdysone receptor


(Drosophila melanogaster)
BDBM50414657
PNG
(CHEMBL562711)
Show SMILES CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H46O5/c1-15(2)6-9-24(31)27(5,32)23-8-7-17-16-12-20(28)19-13-21(29)22(30)14-26(19,4)18(16)10-11-25(17,23)3/h15-19,21-24,29-32H,6-14H2,1-5H3/t16-,17-,18-,19+,21+,22-,23-,24+,25-,26+,27+/m0/s1
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n/an/a 1.45E+4n/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


Citation and Details
More data for this
Ligand-Target Pair
Ecdysone receptor


(Drosophila melanogaster)
BDBM50414660
PNG
(CHEMBL564474)
Show SMILES CC(C)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H46O5/c1-15(2)6-9-24(31)27(5,32)23-8-7-17-16-12-20(28)19-13-21(29)22(30)14-26(19,4)18(16)10-11-25(17,23)3/h15-19,21-24,29-32H,6-14H2,1-5H3/t16-,17-,18-,19+,21-,22+,23-,24-,25-,26+,27+/m0/s1
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n/an/a 3.89E+4n/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


Citation and Details
More data for this
Ligand-Target Pair
Ecdysone receptor


(Drosophila melanogaster)
BDBM50414649
PNG
(CHEMBL561275)
Show SMILES CC(C)CC[C@H](O)[C@@](C)(O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C
Show InChI InChI=1S/C27H48O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27+/m1/s1
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n/an/a 4.17E+4n/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


Citation and Details
More data for this
Ligand-Target Pair
Ecdysone receptor


(Drosophila melanogaster)
BDBM50414647
PNG
(CHEMBL560194)
Show SMILES CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1
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n/an/a 4.17E+4n/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


Citation and Details
More data for this
Ligand-Target Pair
Ecdysone receptor


(Drosophila melanogaster)
BDBM50414653
PNG
(CHEMBL558256)
Show SMILES CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H46O4/c1-16(2)6-9-24(30)27(5,31)23-8-7-19-18-15-22(29)21-14-17(28)10-12-25(21,3)20(18)11-13-26(19,23)4/h16-21,23-24,28,30-31H,6-15H2,1-5H3/t17-,18+,19+,20+,21+,23+,24-,25-,26+,27-/m1/s1
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n/an/a 8.91E+4n/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


Citation and Details
More data for this
Ligand-Target Pair
Ecdysone receptor


(Drosophila melanogaster)
BDBM50414654
PNG
(CHEMBL560139)
Show SMILES CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H48O4/c1-16(2)6-9-24(30)27(5,31)23-8-7-19-18-15-22(29)21-14-17(28)10-12-25(21,3)20(18)11-13-26(19,23)4/h16-24,28-31H,6-15H2,1-5H3/t17-,18-,19-,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1
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n/an/a>2.45E+5n/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


Citation and Details
More data for this
Ligand-Target Pair
Ecdysone receptor


(Drosophila melanogaster)
BDBM50414650
PNG
(CHEMBL550600)
Show SMILES CC(C)CC[C@H](O)[C@@](C)(O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CCCC[C@@]4(C)[C@@H]3CC[C@@]12C
Show InChI InChI=1S/C27H48O2/c1-18(2)9-14-24(28)27(5,29)23-13-12-21-20-11-10-19-8-6-7-16-25(19,3)22(20)15-17-26(21,23)4/h18-24,28-29H,6-17H2,1-5H3/t19-,20+,21+,22+,23+,24-,25+,26+,27-/m0/s1
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n/an/a>2.45E+5n/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


Citation and Details
More data for this
Ligand-Target Pair
Ecdysone receptor


(Drosophila melanogaster)
BDBM50414648
PNG
(CHEMBL559545)
Show SMILES CC(C)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@H]2[C@@H]3CC=C4CCCC[C@@]4(C)[C@@H]3CC[C@@]12C
Show InChI InChI=1S/C27H46O2/c1-18(2)9-14-24(28)27(5,29)23-13-12-21-20-11-10-19-8-6-7-16-25(19,3)22(20)15-17-26(21,23)4/h10,18,20-24,28-29H,6-9,11-17H2,1-5H3/t20-,21+,22+,23-,24-,25+,26+,27+/m0/s1
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n/an/a>2.45E+5n/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


Citation and Details
More data for this
Ligand-Target Pair
Ecdysone receptor


(Drosophila melanogaster)
BDBM50414656
PNG
(CHEMBL558652)
Show SMILES CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H48O4/c1-16(2)6-9-24(30)27(5,31)23-8-7-19-18-15-22(29)21-14-17(28)10-12-25(21,3)20(18)11-13-26(19,23)4/h16-24,28-31H,6-15H2,1-5H3/t17-,18-,19-,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>2.45E+5n/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


Citation and Details
More data for this
Ligand-Target Pair