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PubMed code 1846919

Compile data set for download or QSAR
Found 20 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


(Cavia porcellus (domestic guinea pig))
BDBM50008856
PNG
(2-Methyl-acenaphthene-1-carboxylic acid methyl-(7-...)
Show SMILES CC1C(C(=O)N(C)[C@H]2CCC3(CCCO3)C[C@@H]2N2CCCC2)c2cccc3cccc1c23
Show InChI InChI=1S/C28H36N2O2/c1-19-21-10-5-8-20-9-6-11-22(26(20)21)25(19)27(31)29(2)23-12-14-28(13-7-17-32-28)18-24(23)30-15-3-4-16-30/h5-6,8-11,19,23-25H,3-4,7,12-18H2,1-2H3/t19?,23-,24-,25?,28?/m0/s1
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0.370n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin


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


(Cavia porcellus (domestic guinea pig))
BDBM50008858
PNG
(2-Benzofuran-4-yl-N-methyl-N-(7-pyrrolidin-1-yl-1-...)
Show SMILES CN([C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1cccc2occc12
Show InChI InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24?/m0/s1
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0.830n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Compound was evaluated for Opioid receptor kappa 1 affinity,determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-...


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


(Cavia porcellus (domestic guinea pig))
BDBM50008852
PNG
(2-Methyl-acenaphthene-1-carboxylic acid (7-imidazo...)
Show SMILES CC1C(C(=O)N(C)[C@H]2CCC3(CCCO3)C[C@@H]2N2CCNC2)c2cccc3cccc1c23
Show InChI InChI=1S/C27H35N3O2/c1-18-20-8-3-6-19-7-4-9-21(25(19)20)24(18)26(31)29(2)22-10-12-27(11-5-15-32-27)16-23(22)30-14-13-28-17-30/h3-4,6-9,18,22-24,28H,5,10-17H2,1-2H3/t18?,22-,23-,24?,27?/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin


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


(Cavia porcellus (domestic guinea pig))
BDBM50008857
PNG
(CHEMBL543329 | N-Methyl-2-naphthalen-1-yl-N-(7-pyr...)
Show SMILES CN([C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1cccc2ccccc12
Show InChI InChI=1S/C26H34N2O2/c1-27(25(29)18-21-10-6-9-20-8-2-3-11-22(20)21)23-12-14-26(13-7-17-30-26)19-24(23)28-15-4-5-16-28/h2-3,6,8-11,23-24H,4-5,7,12-19H2,1H3/t23-,24-,26?/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Compound was evaluated for Opioid receptor kappa 1 affinity,determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-...


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


(Cavia porcellus (domestic guinea pig))
BDBM50008854
PNG
(2-Benzo[b]thiophen-4-yl-N-methyl-N-(2-pyrrolidin-1...)
Show SMILES CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)Cc1cccc2sccc12
Show InChI InChI=1S/C21H28N2OS/c1-22(18-8-2-3-9-19(18)23-12-4-5-13-23)21(24)15-16-7-6-10-20-17(16)11-14-25-20/h6-7,10-11,14,18-19H,2-5,8-9,12-13,15H2,1H3/t18-,19-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin


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


(Cavia porcellus (domestic guinea pig))
BDBM50008855
PNG
(4,5-Dihydro-3H-naphtho[1,8-bc]thiophene-5-carboxyl...)
Show SMILES CN([C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1)C(=O)C1CCc2csc3cccc1c23
Show InChI InChI=1S/C26H34N2O2S/c1-27(25(29)20-9-8-18-17-31-23-7-4-6-19(20)24(18)23)21-10-12-26(11-5-15-30-26)16-22(21)28-13-2-3-14-28/h4,6-7,17,20-22H,2-3,5,8-16H2,1H3/t20?,21-,22-,26?/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin


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


(Cavia porcellus (domestic guinea pig))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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10n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin


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


(GUINEA PIG)
BDBM50008855
PNG
(4,5-Dihydro-3H-naphtho[1,8-bc]thiophene-5-carboxyl...)
Show SMILES CN([C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1)C(=O)C1CCc2csc3cccc1c23
Show InChI InChI=1S/C26H34N2O2S/c1-27(25(29)20-9-8-18-17-31-23-7-4-6-19(20)24(18)23)21-10-12-26(11-5-15-30-26)16-22(21)28-13-2-3-14-28/h4,6-7,17,20-22H,2-3,5,8-16H2,1H3/t20?,21-,22-,26?/m0/s1
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62n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Compound was evaluated for the opioid receptor mu affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess u...


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


(GUINEA PIG)
BDBM50008853
PNG
(2-Bromo-4,5-dihydro-3H-naphtho[1,8-bc]thiophene-5-...)
Show SMILES CN([C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1)C(=O)C1CCc2c(Br)sc3cccc1c23
Show InChI InChI=1S/C26H33BrN2O2S/c1-28(20-10-12-26(11-5-15-31-26)16-21(20)29-13-2-3-14-29)25(30)18-8-9-19-23-17(18)6-4-7-22(23)32-24(19)27/h4,6-7,18,20-21H,2-3,5,8-16H2,1H3/t18?,20-,21-,26?/m0/s1
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170n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Compound was evaluated for the opioid receptor mu affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess u...


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


(GUINEA PIG)
BDBM50008856
PNG
(2-Methyl-acenaphthene-1-carboxylic acid methyl-(7-...)
Show SMILES CC1C(C(=O)N(C)[C@H]2CCC3(CCCO3)C[C@@H]2N2CCCC2)c2cccc3cccc1c23
Show InChI InChI=1S/C28H36N2O2/c1-19-21-10-5-8-20-9-6-11-22(26(20)21)25(19)27(31)29(2)23-12-14-28(13-7-17-32-28)18-24(23)30-15-3-4-16-30/h5-6,8-11,19,23-25H,3-4,7,12-18H2,1-2H3/t19?,23-,24-,25?,28?/m0/s1
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244n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Compound was evaluated for the opioid receptor mu affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess u...


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


(Cavia porcellus (domestic guinea pig))
BDBM50008853
PNG
(2-Bromo-4,5-dihydro-3H-naphtho[1,8-bc]thiophene-5-...)
Show SMILES CN([C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1)C(=O)C1CCc2c(Br)sc3cccc1c23
Show InChI InChI=1S/C26H33BrN2O2S/c1-28(20-10-12-26(11-5-15-31-26)16-21(20)29-13-2-3-14-29)25(30)18-8-9-19-23-17(18)6-4-7-22(23)32-24(19)27/h4,6-7,18,20-21H,2-3,5,8-16H2,1H3/t18?,20-,21-,26?/m0/s1
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272n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin


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


(GUINEA PIG)
BDBM50008852
PNG
(2-Methyl-acenaphthene-1-carboxylic acid (7-imidazo...)
Show SMILES CC1C(C(=O)N(C)[C@H]2CCC3(CCCO3)C[C@@H]2N2CCNC2)c2cccc3cccc1c23
Show InChI InChI=1S/C27H35N3O2/c1-18-20-8-3-6-19-7-4-9-21(25(19)20)24(18)26(31)29(2)22-10-12-27(11-5-15-32-27)16-23(22)30-14-13-28-17-30/h3-4,6-9,18,22-24,28H,5,10-17H2,1-2H3/t18?,22-,23-,24?,27?/m0/s1
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273n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Compound was evaluated for the opioid receptor mu affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess u...


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


(Cavia porcellus (domestic guinea pig))
BDBM50008851
PNG
(2-Benzo[b]thiophen-4-yl-N-methyl-N-(2-pyrrolidin-1...)
Show SMILES CC(C(=O)N(C)[C@H]1CCCC[C@@H]1N1CCCC1)c1cccc2sccc12
Show InChI InChI=1S/C22H30N2OS/c1-16(17-8-7-11-21-18(17)12-15-26-21)22(25)23(2)19-9-3-4-10-20(19)24-13-5-6-14-24/h7-8,11-12,15-16,19-20H,3-6,9-10,13-14H2,1-2H3/t16?,19-,20-/m0/s1
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361n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin


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


(GUINEA PIG)
BDBM50008854
PNG
(2-Benzo[b]thiophen-4-yl-N-methyl-N-(2-pyrrolidin-1...)
Show SMILES CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)Cc1cccc2sccc12
Show InChI InChI=1S/C21H28N2OS/c1-22(18-8-2-3-9-19(18)23-12-4-5-13-23)21(24)15-16-7-6-10-20-17(16)11-14-25-20/h6-7,10-11,14,18-19H,2-5,8-9,12-13,15H2,1H3/t18-,19-/m0/s1
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410n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Compound was evaluated for the Opioid receptor mu affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess u...


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


(Homo sapiens (human))
BDBM50008856
PNG
(2-Methyl-acenaphthene-1-carboxylic acid methyl-(7-...)
Show SMILES CC1C(C(=O)N(C)[C@H]2CCC3(CCCO3)C[C@@H]2N2CCCC2)c2cccc3cccc1c23
Show InChI InChI=1S/C28H36N2O2/c1-19-21-10-5-8-20-9-6-11-22(26(20)21)25(19)27(31)29(2)23-12-14-28(13-7-17-32-28)18-24(23)30-15-3-4-16-30/h5-6,8-11,19,23-25H,3-4,7,12-18H2,1-2H3/t19?,23-,24-,25?,28?/m0/s1
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578n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Compound was evaluated for the opioid receptor delta affinity


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


(GUINEA PIG)
BDBM50008857
PNG
(CHEMBL543329 | N-Methyl-2-naphthalen-1-yl-N-(7-pyr...)
Show SMILES CN([C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1cccc2ccccc12
Show InChI InChI=1S/C26H34N2O2/c1-27(25(29)18-21-10-6-9-20-8-2-3-11-22(20)21)23-12-14-26(13-7-17-30-26)19-24(23)28-15-4-5-16-28/h2-3,6,8-11,23-24H,4-5,7,12-19H2,1H3/t23-,24-,26?/m0/s1
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864n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Compound was evaluated for the Opioid receptor mu 1 affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess...


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


(GUINEA PIG)
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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880n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Compound was evaluated for the opioid receptor mu affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess u...


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


(GUINEA PIG)
BDBM50008851
PNG
(2-Benzo[b]thiophen-4-yl-N-methyl-N-(2-pyrrolidin-1...)
Show SMILES CC(C(=O)N(C)[C@H]1CCCC[C@@H]1N1CCCC1)c1cccc2sccc12
Show InChI InChI=1S/C22H30N2OS/c1-16(17-8-7-11-21-18(17)12-15-26-21)22(25)23(2)19-9-3-4-10-20(19)24-13-5-6-14-24/h7-8,11-12,15-16,19-20H,3-6,9-10,13-14H2,1-2H3/t16?,19-,20-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Compound was evaluated for the opioid receptor mu affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess u...


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


(GUINEA PIG)
BDBM50008858
PNG
(2-Benzofuran-4-yl-N-methyl-N-(7-pyrrolidin-1-yl-1-...)
Show SMILES CN([C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1cccc2occc12
Show InChI InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24?/m0/s1
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1.26E+3n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Compound was evaluated for the Opioid receptor mu 1 affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess...


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


(GUINEA PIG)
BDBM50008851
PNG
(2-Benzo[b]thiophen-4-yl-N-methyl-N-(2-pyrrolidin-1...)
Show SMILES CC(C(=O)N(C)[C@H]1CCCC[C@@H]1N1CCCC1)c1cccc2sccc12
Show InChI InChI=1S/C22H30N2OS/c1-16(17-8-7-11-21-18(17)12-15-26-21)22(25)23(2)19-9-3-4-10-20(19)24-13-5-6-14-24/h7-8,11-12,15-16,19-20H,3-6,9-10,13-14H2,1-2H3/t16?,19-,20-/m0/s1
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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PubMed
2.46E+3n/an/an/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Compound was evaluated for the Opioid receptor mu affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess u...


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