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PubMed code 1847432

Compile data set for download or QSAR
Found 13 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/kappa opioid receptor


(GUINEA PIG)
BDBM50008984
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
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n/an/a 3.10n/an/an/an/an/an/a



Anaquest, Inc.

Curated by ChEMBL


Assay Description
In vitro binding activity against opioid receptor mu using [3H]-DAGO as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50008980
PNG
(4-(Phenyl-propionyl-amino)-1-(2-pyrazol-1-yl-ethyl...)
Show SMILES CCC(=O)N(c1ccccc1)C1(CCN(CCn2cccn2)CC1)C(=O)OC
Show InChI InChI=1S/C21H28N4O3/c1-3-19(26)25(18-8-5-4-6-9-18)21(20(27)28-2)10-14-23(15-11-21)16-17-24-13-7-12-22-24/h4-9,12-13H,3,10-11,14-17H2,1-2H3
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PubMed
n/an/a 5.40n/an/an/an/an/an/a



Anaquest, Inc.

Curated by ChEMBL


Assay Description
In vitro binding activity against opioid receptor mu using [3H]-DAGO) as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50008982
PNG
(CHEMBL168723 | N-[4-Methoxymethyl-1-(2-pyrazol-1-y...)
Show SMILES CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccn2)CC1
Show InChI InChI=1S/C21H30N4O2/c1-3-20(26)25(19-8-5-4-6-9-19)21(18-27-2)10-14-23(15-11-21)16-17-24-13-7-12-22-24/h4-9,12-13H,3,10-11,14-18H2,1-2H3
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PubMed
n/an/a 10n/an/an/an/an/an/a



Anaquest, Inc.

Curated by ChEMBL


Assay Description
In vitro binding activity against opioid receptor mu using [3H]-DAGO) as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM83450
PNG
(ALFENTANIL | Alfentanil hydrochloride | MLS0023206...)
Show SMILES CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1
Show InChI InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3
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PubMed
n/an/a 15n/an/an/an/an/an/a



Anaquest, Inc.

Curated by ChEMBL


Assay Description
In vitro binding activity against opioid receptor mu using [3H]-DAGO) as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50008984
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
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PubMed
n/an/a 187n/an/an/an/an/an/a



Anaquest, Inc.

Curated by ChEMBL


Assay Description
In vitro binding activity against opioid receptor delta using [3DPDPE] as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50008980
PNG
(4-(Phenyl-propionyl-amino)-1-(2-pyrazol-1-yl-ethyl...)
Show SMILES CCC(=O)N(c1ccccc1)C1(CCN(CCn2cccn2)CC1)C(=O)OC
Show InChI InChI=1S/C21H28N4O3/c1-3-19(26)25(18-8-5-4-6-9-18)21(20(27)28-2)10-14-23(15-11-21)16-17-24-13-7-12-22-24/h4-9,12-13H,3,10-11,14-17H2,1-2H3
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PubMed
n/an/a 809n/an/an/an/an/an/a



Anaquest, Inc.

Curated by ChEMBL


Assay Description
In vitro binding activity against opioid receptor delta using [3H]-DPDPE) as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50008983
PNG
(1-[2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-ethyl]-...)
Show SMILES CCC(=O)N(c1ccccc1)C1(CCN(CCN2C(=O)c3ccccc3C2=O)CC1)C(=O)OC
Show InChI InChI=1S/C26H29N3O5/c1-3-22(30)29(19-9-5-4-6-10-19)26(25(33)34-2)13-15-27(16-14-26)17-18-28-23(31)20-11-7-8-12-21(20)24(28)32/h4-12H,3,13-18H2,1-2H3
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PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Anaquest, Inc.

Curated by ChEMBL


Assay Description
In vitro binding activity against opioid receptor mu using [3H]-DAGO) as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50008981
PNG
(CHEMBL169587 | N-{1-[2-(1,3-Dioxo-1,3-dihydro-isoi...)
Show SMILES CCC(=O)N(c1ccccc1)C1(COC)CCN(CCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C26H31N3O4/c1-3-23(30)29(20-9-5-4-6-10-20)26(19-33-2)13-15-27(16-14-26)17-18-28-24(31)21-11-7-8-12-22(21)25(28)32/h4-12H,3,13-19H2,1-2H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Anaquest, Inc.

Curated by ChEMBL


Assay Description
In vitro binding activity against opioid receptor mu using [3H]-DAGO) as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50008982
PNG
(CHEMBL168723 | N-[4-Methoxymethyl-1-(2-pyrazol-1-y...)
Show SMILES CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccn2)CC1
Show InChI InChI=1S/C21H30N4O2/c1-3-20(26)25(19-8-5-4-6-9-19)21(18-27-2)10-14-23(15-11-21)16-17-24-13-7-12-22-24/h4-9,12-13H,3,10-11,14-18H2,1-2H3
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PubMed
n/an/a 1.70E+3n/an/an/an/an/an/a



Anaquest, Inc.

Curated by ChEMBL


Assay Description
In vitro binding activity against opioid receptor delta using [3H]-DPDPE) as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008984
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
PDB

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PubMed
n/an/a 5.89E+3n/an/an/an/an/an/a



Anaquest, Inc.

Curated by ChEMBL


Assay Description
In vitro binding activity against opioid receptor kappa using [3H]-EKC as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008983
PNG
(1-[2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-ethyl]-...)
Show SMILES CCC(=O)N(c1ccccc1)C1(CCN(CCN2C(=O)c3ccccc3C2=O)CC1)C(=O)OC
Show InChI InChI=1S/C26H29N3O5/c1-3-22(30)29(19-9-5-4-6-10-19)26(25(33)34-2)13-15-27(16-14-26)17-18-28-23(31)20-11-7-8-12-21(20)24(28)32/h4-12H,3,13-18H2,1-2H3
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Anaquest, Inc.

Curated by ChEMBL


Assay Description
In vitro binding activity against opioid receptor kappa using [3H]-EKC) as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008981
PNG
(CHEMBL169587 | N-{1-[2-(1,3-Dioxo-1,3-dihydro-isoi...)
Show SMILES CCC(=O)N(c1ccccc1)C1(COC)CCN(CCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C26H31N3O4/c1-3-23(30)29(20-9-5-4-6-10-20)26(19-33-2)13-15-27(16-14-26)17-18-28-24(31)21-11-7-8-12-22(21)25(28)32/h4-12H,3,13-19H2,1-2H3
PDB

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n/an/a>1.00E+4n/an/an/an/an/an/a



Anaquest, Inc.

Curated by ChEMBL


Assay Description
In vitro binding activity against opioid receptor kappa using [3H]-EKC) as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM83450
PNG
(ALFENTANIL | Alfentanil hydrochloride | MLS0023206...)
Show SMILES CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1
Show InChI InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3
PDB

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n/an/a>1.00E+4n/an/an/an/an/an/a



Anaquest, Inc.

Curated by ChEMBL


Assay Description
In vitro binding activity against opioid receptor kappa using [3H]-EKC) as radioligand


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%