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PubMed code 20005115

Compile data set for download or QSAR
Found 26 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
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
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
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50308923
PNG
(2-phenethyl-1,2,3,4,4a,9a-hexahydrobenzofuro[2,3-c...)
Show SMILES Oc1ccc2OC3CN(CCc4ccccc4)CCC3c2c1
Show InChI InChI=1S/C19H21NO2/c21-15-6-7-18-17(12-15)16-9-11-20(13-19(16)22-18)10-8-14-4-2-1-3-5-14/h1-7,12,16,19,21H,8-11,13H2
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0.900n/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
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50308924
PNG
(2-(cyclopropylmethyl)-1,2,3,4,4a,9a-hexahydrobenzo...)
Show SMILES Oc1ccc2OC3CN(CC4CC4)CCC3c2c1
Show InChI InChI=1S/C15H19NO2/c17-11-3-4-14-13(7-11)12-5-6-16(8-10-1-2-10)9-15(12)18-14/h3-4,7,10,12,15,17H,1-2,5-6,8-9H2
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4n/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
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
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
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50308917
PNG
(CHEMBL592302 | cis-(+/-)-4a-Ethyl-2-(4-fluorophene...)
Show SMILES CC[C@@]12CCN(CCc3ccc(F)cc3)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C21H24FNO2/c1-2-21-11-13-23(12-10-15-6-8-16(22)9-7-15)14-19(21)25-20-17(21)4-3-5-18(20)24/h3-9,19,24H,2,10-14H2,1H3/t19-,21-/m0/s1
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354n/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
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50308916
PNG
(CHEMBL592300 | cis-(+/-)-4a-Ethyl-2-(4-nitrophenet...)
Show SMILES CC[C@@]12CCN(CCc3ccc(cc3)[N+]([O-])=O)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C21H24N2O4/c1-2-21-11-13-22(12-10-15-6-8-16(9-7-15)23(25)26)14-19(21)27-20-17(21)4-3-5-18(20)24/h3-9,19,24H,2,10-14H2,1H3/t19-,21-/m0/s1
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670n/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
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50308916
PNG
(CHEMBL592300 | cis-(+/-)-4a-Ethyl-2-(4-nitrophenet...)
Show SMILES CC[C@@]12CCN(CCc3ccc(cc3)[N+]([O-])=O)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C21H24N2O4/c1-2-21-11-13-22(12-10-15-6-8-16(9-7-15)23(25)26)14-19(21)27-20-17(21)4-3-5-18(20)24/h3-9,19,24H,2,10-14H2,1H3/t19-,21-/m0/s1
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720n/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
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50308919
PNG
(CHEMBL598977 | cis-(+/-)-2-methyl-4a-phenethyl-1,2...)
Show SMILES CN1CC[C@]2(CCc3ccccc3)[C@H](C1)Oc1c2cccc1O |r|
Show InChI InChI=1S/C20H23NO2/c1-21-13-12-20(11-10-15-6-3-2-4-7-15)16-8-5-9-17(22)19(16)23-18(20)14-21/h2-9,18,22H,10-14H2,1H3/t18-,20-/m0/s1
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740n/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
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50308918
PNG
(CHEMBL599174 | cis-(+/-)-4a-Ethyl-2-methyl-1,2,3,4...)
Show SMILES CC[C@@]12CCN(C)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C14H19NO2/c1-3-14-7-8-15(2)9-12(14)17-13-10(14)5-4-6-11(13)16/h4-6,12,16H,3,7-9H2,1-2H3/t12-,14-/m0/s1
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795n/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
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50308917
PNG
(CHEMBL592302 | cis-(+/-)-4a-Ethyl-2-(4-fluorophene...)
Show SMILES CC[C@@]12CCN(CCc3ccc(F)cc3)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C21H24FNO2/c1-2-21-11-13-23(12-10-15-6-8-16(22)9-7-15)14-19(21)25-20-17(21)4-3-5-18(20)24/h3-9,19,24H,2,10-14H2,1H3/t19-,21-/m0/s1
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935n/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
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50308920
PNG
(CHEMBL599175 | cis-(+/-)-4a-Ethyl-2-phenethyl-1,2,...)
Show SMILES CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C21H25NO2/c1-2-21-12-14-22(13-11-16-7-4-3-5-8-16)15-19(21)24-20-17(21)9-6-10-18(20)23/h3-10,19,23H,2,11-15H2,1H3/t19-,21-/m0/s1
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1.63E+3n/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
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50308920
PNG
(CHEMBL599175 | cis-(+/-)-4a-Ethyl-2-phenethyl-1,2,...)
Show SMILES CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C21H25NO2/c1-2-21-12-14-22(13-11-16-7-4-3-5-8-16)15-19(21)24-20-17(21)9-6-10-18(20)23/h3-10,19,23H,2,11-15H2,1H3/t19-,21-/m0/s1
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2.22E+3n/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
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50308916
PNG
(CHEMBL592300 | cis-(+/-)-4a-Ethyl-2-(4-nitrophenet...)
Show SMILES CC[C@@]12CCN(CCc3ccc(cc3)[N+]([O-])=O)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C21H24N2O4/c1-2-21-11-13-22(12-10-15-6-8-16(9-7-15)23(25)26)14-19(21)27-20-17(21)4-3-5-18(20)24/h3-9,19,24H,2,10-14H2,1H3/t19-,21-/m0/s1
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2.26E+3n/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
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50308921
PNG
(CHEMBL592301 | cis-(+/-)-4a-Ethyl-2-(4-fluorobenzy...)
Show SMILES CC[C@@]12CCN(Cc3ccc(F)cc3)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C20H22FNO2/c1-2-20-10-11-22(12-14-6-8-15(21)9-7-14)13-18(20)24-19-16(20)4-3-5-17(19)23/h3-9,18,23H,2,10-13H2,1H3/t18-,20-/m0/s1
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>2.70E+3n/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
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50308919
PNG
(CHEMBL598977 | cis-(+/-)-2-methyl-4a-phenethyl-1,2...)
Show SMILES CN1CC[C@]2(CCc3ccccc3)[C@H](C1)Oc1c2cccc1O |r|
Show InChI InChI=1S/C20H23NO2/c1-21-13-12-20(11-10-15-6-3-2-4-7-15)16-8-5-9-17(22)19(16)23-18(20)14-21/h2-9,18,22H,10-14H2,1H3/t18-,20-/m0/s1
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2.88E+3n/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
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50308921
PNG
(CHEMBL592301 | cis-(+/-)-4a-Ethyl-2-(4-fluorobenzy...)
Show SMILES CC[C@@]12CCN(Cc3ccc(F)cc3)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C20H22FNO2/c1-2-20-10-11-22(12-14-6-8-15(21)9-7-14)13-18(20)24-19-16(20)4-3-5-17(19)23/h3-9,18,23H,2,10-13H2,1H3/t18-,20-/m0/s1
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3.38E+3n/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
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50308919
PNG
(CHEMBL598977 | cis-(+/-)-2-methyl-4a-phenethyl-1,2...)
Show SMILES CN1CC[C@]2(CCc3ccccc3)[C@H](C1)Oc1c2cccc1O |r|
Show InChI InChI=1S/C20H23NO2/c1-21-13-12-20(11-10-15-6-3-2-4-7-15)16-8-5-9-17(22)19(16)23-18(20)14-21/h2-9,18,22H,10-14H2,1H3/t18-,20-/m0/s1
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>4.30E+3n/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
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50308921
PNG
(CHEMBL592301 | cis-(+/-)-4a-Ethyl-2-(4-fluorobenzy...)
Show SMILES CC[C@@]12CCN(Cc3ccc(F)cc3)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C20H22FNO2/c1-2-20-10-11-22(12-14-6-8-15(21)9-7-14)13-18(20)24-19-16(20)4-3-5-17(19)23/h3-9,18,23H,2,10-13H2,1H3/t18-,20-/m0/s1
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>4.50E+3n/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
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50308917
PNG
(CHEMBL592302 | cis-(+/-)-4a-Ethyl-2-(4-fluorophene...)
Show SMILES CC[C@@]12CCN(CCc3ccc(F)cc3)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C21H24FNO2/c1-2-21-11-13-23(12-10-15-6-8-16(22)9-7-15)14-19(21)25-20-17(21)4-3-5-18(20)24/h3-9,19,24H,2,10-14H2,1H3/t19-,21-/m0/s1
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>4.50E+3n/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
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50308922
PNG
(CHEMBL589260 | cis-(+/-)-2-(Cyclopropylmethyl)-4a-...)
Show SMILES CC[C@@]12CCN(CC3CC3)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C17H23NO2/c1-2-17-8-9-18(10-12-6-7-12)11-15(17)20-16-13(17)4-3-5-14(16)19/h3-5,12,15,19H,2,6-11H2,1H3/t15-,17-/m0/s1
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4.67E+3n/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
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50308922
PNG
(CHEMBL589260 | cis-(+/-)-2-(Cyclopropylmethyl)-4a-...)
Show SMILES CC[C@@]12CCN(CC3CC3)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C17H23NO2/c1-2-17-8-9-18(10-12-6-7-12)11-15(17)20-16-13(17)4-3-5-14(16)19/h3-5,12,15,19H,2,6-11H2,1H3/t15-,17-/m0/s1
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6.15E+3n/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
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50308920
PNG
(CHEMBL599175 | cis-(+/-)-4a-Ethyl-2-phenethyl-1,2,...)
Show SMILES CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C21H25NO2/c1-2-21-12-14-22(13-11-16-7-4-3-5-8-16)15-19(21)24-20-17(21)9-6-10-18(20)23/h3-10,19,23H,2,11-15H2,1H3/t19-,21-/m0/s1
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7.21E+3n/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
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50308918
PNG
(CHEMBL599174 | cis-(+/-)-4a-Ethyl-2-methyl-1,2,3,4...)
Show SMILES CC[C@@]12CCN(C)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C14H19NO2/c1-3-14-7-8-15(2)9-12(14)17-13-10(14)5-4-6-11(13)16/h4-6,12,16H,3,7-9H2,1-2H3/t12-,14-/m0/s1
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7.48E+3n/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
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50308922
PNG
(CHEMBL589260 | cis-(+/-)-2-(Cyclopropylmethyl)-4a-...)
Show SMILES CC[C@@]12CCN(CC3CC3)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C17H23NO2/c1-2-17-8-9-18(10-12-6-7-12)11-15(17)20-16-13(17)4-3-5-14(16)19/h3-5,12,15,19H,2,6-11H2,1H3/t15-,17-/m0/s1
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1.00E+4n/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
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50308918
PNG
(CHEMBL599174 | cis-(+/-)-4a-Ethyl-2-methyl-1,2,3,4...)
Show SMILES CC[C@@]12CCN(C)C[C@@H]1Oc1c2cccc1O |r|
Show InChI InChI=1S/C14H19NO2/c1-3-14-7-8-15(2)9-12(14)17-13-10(14)5-4-6-11(13)16/h4-6,12,16H,3,7-9H2,1-2H3/t12-,14-/m0/s1
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>1.00E+4n/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
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%