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BDBM50017231 (4aS,9aR)-4a-Ethyl-2-phenethyl-1,2,3,4,4a,9a-hexahydro-benzo[4,5]furo[2,3-c]pyridin-6-ol::4aS,9aR-(-)-cis-4a-Ethyl-2-(2-phenylethyl)-1,2,3,4,4a,9a-hexahydrobenzofuro[2,3-c]pyridin-6-ol::CHEMBL72180

SMILES: CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc21

InChI Key: InChIKey=GZBURIYLLVULIF-SFTDATJTSA-N

Data: 9 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 9 hits for monomerid = 50017231   
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50017231
PNG
((4aS,9aR)-4a-Ethyl-2-phenethyl-1,2,3,4,4a,9a-hexah...)
Show SMILES CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C21H25NO2/c1-2-21-11-13-22(12-10-16-6-4-3-5-7-16)15-20(21)24-19-9-8-17(23)14-18(19)21/h3-9,14,20,23H,2,10-13,15H2,1H3/t20-,21-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



NIDA

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells


Bioorg Med Chem 18: 91-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.022
BindingDB Entry DOI: 10.7270/Q21836KX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50017231
PNG
((4aS,9aR)-4a-Ethyl-2-phenethyl-1,2,3,4,4a,9a-hexah...)
Show SMILES CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C21H25NO2/c1-2-21-11-13-22(12-10-16-6-4-3-5-7-16)15-20(21)24-19-9-8-17(23)14-18(19)21/h3-9,14,20,23H,2,10-13,15H2,1H3/t20-,21-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse and the National Institute on Alcohol Abuse and Alcoholi

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells


J Med Chem 52: 7570-9 (2009)


Article DOI: 10.1021/jm9004225
BindingDB Entry DOI: 10.7270/Q2FF3SFM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50017231
PNG
((4aS,9aR)-4a-Ethyl-2-phenethyl-1,2,3,4,4a,9a-hexah...)
Show SMILES CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C21H25NO2/c1-2-21-11-13-22(12-10-16-6-4-3-5-7-16)15-20(21)24-19-9-8-17(23)14-18(19)21/h3-9,14,20,23H,2,10-13,15H2,1H3/t20-,21-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor mu


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))
BDBM50017231
PNG
((4aS,9aR)-4a-Ethyl-2-phenethyl-1,2,3,4,4a,9a-hexah...)
Show SMILES CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C21H25NO2/c1-2-21-11-13-22(12-10-16-6-4-3-5-7-16)15-20(21)24-19-9-8-17(23)14-18(19)21/h3-9,14,20,23H,2,10-13,15H2,1H3/t20-,21-/m0/s1
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8n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse sigma opioid receptor


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50017231
PNG
((4aS,9aR)-4a-Ethyl-2-phenethyl-1,2,3,4,4a,9a-hexah...)
Show SMILES CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C21H25NO2/c1-2-21-11-13-22(12-10-16-6-4-3-5-7-16)15-20(21)24-19-9-8-17(23)14-18(19)21/h3-9,14,20,23H,2,10-13,15H2,1H3/t20-,21-/m0/s1
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75n/an/an/an/an/an/an/an/a



NIDA

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from delta opioid receptor expressed in CHO cells


Bioorg Med Chem 18: 91-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.022
BindingDB Entry DOI: 10.7270/Q21836KX
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50017231
PNG
((4aS,9aR)-4a-Ethyl-2-phenethyl-1,2,3,4,4a,9a-hexah...)
Show SMILES CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C21H25NO2/c1-2-21-11-13-22(12-10-16-6-4-3-5-7-16)15-20(21)24-19-9-8-17(23)14-18(19)21/h3-9,14,20,23H,2,10-13,15H2,1H3/t20-,21-/m0/s1
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75n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse and the National Institute on Alcohol Abuse and Alcoholi

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 52: 7570-9 (2009)


Article DOI: 10.1021/jm9004225
BindingDB Entry DOI: 10.7270/Q2FF3SFM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50017231
PNG
((4aS,9aR)-4a-Ethyl-2-phenethyl-1,2,3,4,4a,9a-hexah...)
Show SMILES CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C21H25NO2/c1-2-21-11-13-22(12-10-16-6-4-3-5-7-16)15-20(21)24-19-9-8-17(23)14-18(19)21/h3-9,14,20,23H,2,10-13,15H2,1H3/t20-,21-/m0/s1
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88n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse and the National Institute on Alcohol Abuse and Alcoholi

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells


J Med Chem 52: 7570-9 (2009)


Article DOI: 10.1021/jm9004225
BindingDB Entry DOI: 10.7270/Q2FF3SFM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50017231
PNG
((4aS,9aR)-4a-Ethyl-2-phenethyl-1,2,3,4,4a,9a-hexah...)
Show SMILES CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C21H25NO2/c1-2-21-11-13-22(12-10-16-6-4-3-5-7-16)15-20(21)24-19-9-8-17(23)14-18(19)21/h3-9,14,20,23H,2,10-13,15H2,1H3/t20-,21-/m0/s1
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88n/an/an/an/an/an/an/an/a



NIDA

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor expressed in CHO cells


Bioorg Med Chem 18: 91-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.022
BindingDB Entry DOI: 10.7270/Q21836KX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50017231
PNG
((4aS,9aR)-4a-Ethyl-2-phenethyl-1,2,3,4,4a,9a-hexah...)
Show SMILES CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc21
Show InChI InChI=1S/C21H25NO2/c1-2-21-11-13-22(12-10-16-6-4-3-5-7-16)15-20(21)24-19-9-8-17(23)14-18(19)21/h3-9,14,20,23H,2,10-13,15H2,1H3/t20-,21-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity for mouse opioid receptor kappa


J Med Chem 32: 2221-6 (1989)


BindingDB Entry DOI: 10.7270/Q2Q240T3
More data for this
Ligand-Target Pair