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BDBM50269312 (2S,4aS,6aR,7R,9S,10aS,10bR)-9-(Benzenesulfonyloxy)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-2H-naphtho[2,1-c]pyran-7-carboxylic Acid Methyl Ester::CHEMBL526700

SMILES: COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1

InChI Key: InChIKey=RIGQVRMYJQJFRQ-DJGQEPPCSA-N

Data: 3 KI

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 = 50269312   
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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50269312
PNG
((2S,4aS,6aR,7R,9S,10aS,10bR)-9-(Benzenesulfonyloxy...)
Show SMILES COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C27H30O9S/c1-26-11-9-18-25(30)35-21(16-10-12-34-15-16)14-27(18,2)23(26)22(28)20(13-19(26)24(29)33-3)36-37(31,32)17-7-5-4-6-8-17/h4-8,10,12,15,18-21,23H,9,11,13-14H2,1-3H3/t18-,19-,20-,21-,23-,26-,27-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
60n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125]OXY from kappa opioid receptor


J Nat Prod 69: 914-8 (2006)


Article DOI: 10.1021/np060094b
BindingDB Entry DOI: 10.7270/Q28W3D22
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50269312
PNG
((2S,4aS,6aR,7R,9S,10aS,10bR)-9-(Benzenesulfonyloxy...)
Show SMILES COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C27H30O9S/c1-26-11-9-18-25(30)35-21(16-10-12-34-15-16)14-27(18,2)23(26)22(28)20(13-19(26)24(29)33-3)36-37(31,32)17-7-5-4-6-8-17/h4-8,10,12,15,18-21,23H,9,11,13-14H2,1-3H3/t18-,19-,20-,21-,23-,26-,27-/m0/s1
PDB

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PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125]OXY from mu opioid receptor


J Nat Prod 69: 914-8 (2006)


Article DOI: 10.1021/np060094b
BindingDB Entry DOI: 10.7270/Q28W3D22
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50269312
PNG
((2S,4aS,6aR,7R,9S,10aS,10bR)-9-(Benzenesulfonyloxy...)
Show SMILES COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C27H30O9S/c1-26-11-9-18-25(30)35-21(16-10-12-34-15-16)14-27(18,2)23(26)22(28)20(13-19(26)24(29)33-3)36-37(31,32)17-7-5-4-6-8-17/h4-8,10,12,15,18-21,23H,9,11,13-14H2,1-3H3/t18-,19-,20-,21-,23-,26-,27-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125]OXY from delta opioid receptor


J Nat Prod 69: 914-8 (2006)


Article DOI: 10.1021/np060094b
BindingDB Entry DOI: 10.7270/Q28W3D22
More data for this
Ligand-Target Pair