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BDBM50376847 CHEMBL260121

SMILES: COC(=O)[C@@H]1C[C@H](OC(=O)c2cc3ccccc3o2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1

InChI Key: InChIKey=LMEHDXHLTZLSLY-KJOAITKCSA-N

Data: 3 KI  2 EC50

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 5 hits for monomerid = 50376847   
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
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50376847
PNG
(CHEMBL260121)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2cc3ccccc3o2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C30H30O9/c1-29-10-8-18-27(33)39-23(17-9-11-36-15-17)14-30(18,2)25(29)24(31)21(13-19(29)26(32)35-3)38-28(34)22-12-16-6-4-5-7-20(16)37-22/h4-7,9,11-12,15,18-19,21,23,25H,8,10,13-14H2,1-3H3/t18-,19-,21-,23-,25-,29-,30-/m0/s1
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10n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells


J Med Chem 51: 2421-31 (2008)


Article DOI: 10.1021/jm701162g
BindingDB Entry DOI: 10.7270/Q2DV1KR7
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50376847
PNG
(CHEMBL260121)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2cc3ccccc3o2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C30H30O9/c1-29-10-8-18-27(33)39-23(17-9-11-36-15-17)14-30(18,2)25(29)24(31)21(13-19(29)26(32)35-3)38-28(34)22-12-16-6-4-5-7-20(16)37-22/h4-7,9,11-12,15,18-19,21,23,25H,8,10,13-14H2,1-3H3/t18-,19-,21-,23-,25-,29-,30-/m0/s1
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70n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells


J Med Chem 51: 2421-31 (2008)


Article DOI: 10.1021/jm701162g
BindingDB Entry DOI: 10.7270/Q2DV1KR7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50376847
PNG
(CHEMBL260121)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2cc3ccccc3o2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C30H30O9/c1-29-10-8-18-27(33)39-23(17-9-11-36-15-17)14-30(18,2)25(29)24(31)21(13-19(29)26(32)35-3)38-28(34)22-12-16-6-4-5-7-20(16)37-22/h4-7,9,11-12,15,18-19,21,23,25H,8,10,13-14H2,1-3H3/t18-,19-,21-,23-,25-,29-,30-/m0/s1
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580n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 51: 2421-31 (2008)


Article DOI: 10.1021/jm701162g
BindingDB Entry DOI: 10.7270/Q2DV1KR7
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50376847
PNG
(CHEMBL260121)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2cc3ccccc3o2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C30H30O9/c1-29-10-8-18-27(33)39-23(17-9-11-36-15-17)14-30(18,2)25(29)24(31)21(13-19(29)26(32)35-3)38-28(34)22-12-16-6-4-5-7-20(16)37-22/h4-7,9,11-12,15,18-19,21,23,25H,8,10,13-14H2,1-3H3/t18-,19-,21-,23-,25-,29-,30-/m0/s1
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n/an/an/an/a 1.12E+3n/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay


J Med Chem 51: 2421-31 (2008)


Article DOI: 10.1021/jm701162g
BindingDB Entry DOI: 10.7270/Q2DV1KR7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50376847
PNG
(CHEMBL260121)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2cc3ccccc3o2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C30H30O9/c1-29-10-8-18-27(33)39-23(17-9-11-36-15-17)14-30(18,2)25(29)24(31)21(13-19(29)26(32)35-3)38-28(34)22-12-16-6-4-5-7-20(16)37-22/h4-7,9,11-12,15,18-19,21,23,25H,8,10,13-14H2,1-3H3/t18-,19-,21-,23-,25-,29-,30-/m0/s1
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n/an/an/an/a 1.68E+3n/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay


J Med Chem 51: 2421-31 (2008)


Article DOI: 10.1021/jm701162g
BindingDB Entry DOI: 10.7270/Q2DV1KR7
More data for this
Ligand-Target Pair