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PubMed code 27721146

Compile data set for download or QSAR
Found 22 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
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50001019
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocin from sigma1 receptor in guinea pig brain P2 membranes after 120 mins


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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2.5n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes after 150 mins in presence of DPH solvent by liquid scintillation countin...


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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2.70n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes after 150 mins in presence of 250 uM DPH by liquid scintillation counting...


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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3.5n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes after 150 mins in presence of 1 mM DPH by liquid scintillation counting m...


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50001043
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m1/s1
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3.80n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes after 150 mins in presence of 1 mM DPH by liquid scintillation counting m...


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001043
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m1/s1
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3.90n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H] DAMGO from mu opioid receptor in Sprague-Dawley rat whole brain membranes after 2.5 hrs by liquid scintillation method


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50001043
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m1/s1
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3.90n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50001043
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m1/s1
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4.30n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes after 150 mins in presence of 1 mM DPH by liquid scintillation counting m...


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM83098
PNG
((4R,4aS,7aR,12bS)-3-allyl-4a,9-dihydroxy-3-methyl-...)
Show SMILES C[N+]1(CC=C)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Show InChI InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21?/m1/s1
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18n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-[D-Ala2,MePhe4Gly-ol5]enkephalin from mu opioid receptor in guinea pig brain membranes after 40 mins


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50001043
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m1/s1
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55n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocin from sigma1 receptor in guinea pig brain P2 membranes after 120 mins


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50039197
PNG
(1-Phenyl-cyclohexanecarboxylic acid 2-morpholin-4-...)
Show SMILES O=C(OCCN1CCOCC1)C1(CCCCC1)c1ccccc1
Show InChI InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2
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59n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes after 150 mins in presence of 1 mM DPH by liquid scintillation counting m...


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001019
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m0/s1
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62n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H] DAMGO from mu opioid receptor in Sprague-Dawley rat whole brain membranes after 2.5 hrs by liquid scintillation method


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50039197
PNG
(1-Phenyl-cyclohexanecarboxylic acid 2-morpholin-4-...)
Show SMILES O=C(OCCN1CCOCC1)C1(CCCCC1)c1ccccc1
Show InChI InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2
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67n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes after 150 mins in presence of 250 uM DPH by liquid scintillation counting...


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50001019
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m0/s1
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80n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes after 150 mins in presence of DPH solvent by liquid scintillation countin...


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50001019
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m0/s1
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85n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes after 150 mins in presence of 1 mM DPH by liquid scintillation counting m...


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001043
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m1/s1
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123n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain membranes by liquid scintillation counter method


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50039197
PNG
(1-Phenyl-cyclohexanecarboxylic acid 2-morpholin-4-...)
Show SMILES O=C(OCCN1CCOCC1)C1(CCCCC1)c1ccccc1
Show InChI InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2
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151n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes after 150 mins in presence of 1 mM DPH by liquid scintillation counting m...


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50001043
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m1/s1
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175n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membranes by liquid scintillation counter method


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM83098
PNG
((4R,4aS,7aR,12bS)-3-allyl-4a,9-dihydroxy-3-methyl-...)
Show SMILES C[N+]1(CC=C)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Show InChI InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21?/m1/s1
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187n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ethylketazocine from kappa opioid receptor in guinea pig brain membranes after 40 mins


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))
BDBM83098
PNG
((4R,4aS,7aR,12bS)-3-allyl-4a,9-dihydroxy-3-methyl-...)
Show SMILES C[N+]1(CC=C)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Show InChI InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21?/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocin from sigma1 receptor in mouse brain P2 membranes after 240 mins by liquid scintillation counting method


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50039197
PNG
(1-Phenyl-cyclohexanecarboxylic acid 2-morpholin-4-...)
Show SMILES O=C(OCCN1CCOCC1)C1(CCCCC1)c1ccccc1
Show InChI InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2
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>4.00E+3n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Binding affinity to delta opioid receptor (unknown origin)


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50039197
PNG
(1-Phenyl-cyclohexanecarboxylic acid 2-morpholin-4-...)
Show SMILES O=C(OCCN1CCOCC1)C1(CCCCC1)c1ccccc1
Show InChI InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2
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>4.00E+3n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor (unknown origin)


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
BindingDB Entry DOI: 10.7270/Q2J38VTR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%