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BDBM50376846 CHEMBL260286

SMILES: COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(OC)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1

InChI Key: InChIKey=QTJRSFJCMFHRFT-UTFYOTOKSA-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 = 50376846   
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))
BDBM50376846
PNG
(CHEMBL260286)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(OC)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C29H32O9/c1-28-11-9-19-27(33)38-22(17-10-12-36-15-17)14-29(19,2)24(28)23(30)21(13-20(28)26(32)35-4)37-25(31)16-5-7-18(34-3)8-6-16/h5-8,10,12,15,19-22,24H,9,11,13-14H2,1-4H3/t19-,20-,21-,22-,24-,28-,29-/m0/s1
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Article
PubMed
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 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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50376846
PNG
(CHEMBL260286)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(OC)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C29H32O9/c1-28-11-9-19-27(33)38-22(17-10-12-36-15-17)14-29(19,2)24(28)23(30)21(13-20(28)26(32)35-4)37-25(31)16-5-7-18(34-3)8-6-16/h5-8,10,12,15,19-22,24H,9,11,13-14H2,1-4H3/t19-,20-,21-,22-,24-,28-,29-/m0/s1
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540n/an/an/an/an/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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50376846
PNG
(CHEMBL260286)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(OC)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C29H32O9/c1-28-11-9-19-27(33)38-22(17-10-12-36-15-17)14-29(19,2)24(28)23(30)21(13-20(28)26(32)35-4)37-25(31)16-5-7-18(34-3)8-6-16/h5-8,10,12,15,19-22,24H,9,11,13-14H2,1-4H3/t19-,20-,21-,22-,24-,28-,29-/m0/s1
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1.86E+3n/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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50376846
PNG
(CHEMBL260286)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(OC)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C29H32O9/c1-28-11-9-19-27(33)38-22(17-10-12-36-15-17)14-29(19,2)24(28)23(30)21(13-20(28)26(32)35-4)37-25(31)16-5-7-18(34-3)8-6-16/h5-8,10,12,15,19-22,24H,9,11,13-14H2,1-4H3/t19-,20-,21-,22-,24-,28-,29-/m0/s1
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PubMed
n/an/an/an/a 2.61E+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))
BDBM50376846
PNG
(CHEMBL260286)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(OC)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C29H32O9/c1-28-11-9-19-27(33)38-22(17-10-12-36-15-17)14-29(19,2)24(28)23(30)21(13-20(28)26(32)35-4)37-25(31)16-5-7-18(34-3)8-6-16/h5-8,10,12,15,19-22,24H,9,11,13-14H2,1-4H3/t19-,20-,21-,22-,24-,28-,29-/m0/s1
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PC sid
UniChem

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Article
PubMed
n/an/an/an/a 830n/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