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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for entry = 50001696   
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


(Rattus norvegicus (rat))
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017412
PNG
(CHEMBL345120 | Furan-2-carboxylic acid (1-phenethy...)
Show SMILES O=C(N(C1CCN(CCc2ccccc2)CC1)c1ccccn1)c1ccco1
Show InChI InChI=1S/C23H25N3O2/c27-23(21-9-6-18-28-21)26(22-10-4-5-14-24-22)20-12-16-25(17-13-20)15-11-19-7-2-1-3-8-19/h1-10,14,18,20H,11-13,15-17H2
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1.90n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
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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2.20n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017406
PNG
(CHEMBL162700 | Furan-3-carboxylic acid benzo[1,2,5...)
Show SMILES O=C(N(C1CCN(CCc2ccccc2)CC1)c1cccc2nsnc12)c1ccoc1
Show InChI InChI=1S/C24H24N4O2S/c29-24(19-12-16-30-17-19)28(22-8-4-7-21-23(22)26-31-25-21)20-10-14-27(15-11-20)13-9-18-5-2-1-3-6-18/h1-8,12,16-17,20H,9-11,13-15H2
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2.60n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017416
PNG
(CHEMBL347188 | Furan-2-carboxylic acid (4-methyl-p...)
Show SMILES Cc1ccnc(c1)N(C1CCN(CCc2ccccc2)CC1)C(=O)c1ccco1
Show InChI InChI=1S/C24H27N3O2/c1-19-9-13-25-23(18-19)27(24(28)22-8-5-17-29-22)21-11-15-26(16-12-21)14-10-20-6-3-2-4-7-20/h2-9,13,17-18,21H,10-12,14-16H2,1H3
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4.10n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017404
PNG
(CHEMBL161084 | Furan-2-carboxylic acid (1-phenethy...)
Show SMILES O=C(N(C1CCN(CCc2ccccc2)CC1)c1cnccn1)c1ccco1
Show InChI InChI=1S/C22H24N4O2/c27-22(20-7-4-16-28-20)26(21-17-23-11-12-24-21)19-9-14-25(15-10-19)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,19H,8-10,13-15H2
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7.5n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017420
PNG
(CHEMBL157922 | Furan-2-carboxylic acid (1-phenethy...)
Show SMILES O=C(N(C1CCN(CCc2ccccc2)CC1)N1CCCCC1)c1ccco1
Show InChI InChI=1S/C23H31N3O2/c27-23(22-10-7-19-28-22)26(25-14-5-2-6-15-25)21-12-17-24(18-13-21)16-11-20-8-3-1-4-9-20/h1,3-4,7-10,19,21H,2,5-6,11-18H2
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7.70n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017403
PNG
(CHEMBL161442 | Furan-2-carboxylic acid (1-phenethy...)
Show SMILES O=C(N(C1CCN(CCc2ccccc2)CC1)c1cccnc1)c1ccco1
Show InChI InChI=1S/C23H25N3O2/c27-23(22-9-5-17-28-22)26(21-8-4-13-24-18-21)20-11-15-25(16-12-20)14-10-19-6-2-1-3-7-19/h1-9,13,17-18,20H,10-12,14-16H2
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8.40n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
The ability of the compound to displace [3H]-naloxone from the opioid receptor mu isolated from rat brain membrane.


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017405
PNG
(2-Methoxy-N-(1-phenethyl-piperidin-4-yl)-N-pyridin...)
Show SMILES COCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccn1
Show InChI InChI=1S/C21H27N3O2/c1-26-17-21(25)24(20-9-5-6-13-22-20)19-11-15-23(16-12-19)14-10-18-7-3-2-4-8-18/h2-9,13,19H,10-12,14-17H2,1H3
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13n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
The ability of the compound to displace [3H]-naloxone from the Opioid receptor mu isolated from rat brain membrane.


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017411
PNG
(CHEMBL158857 | Furan-2-carboxylic acid (1-phenethy...)
Show SMILES O=C(N(C1CCN(CCc2ccccc2)CC1)c1ncccn1)c1ccco1
Show InChI InChI=1S/C22H24N4O2/c27-21(20-8-4-17-28-20)26(22-23-12-5-13-24-22)19-10-15-25(16-11-19)14-9-18-6-2-1-3-7-18/h1-8,12-13,17,19H,9-11,14-16H2
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14n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017410
PNG
(2-Methoxy-N-(1-phenethyl-piperidin-4-yl)-N-pyrimid...)
Show SMILES COCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ncccn1
Show InChI InChI=1S/C20H26N4O2/c1-26-16-19(25)24(20-21-11-5-12-22-20)18-9-14-23(15-10-18)13-8-17-6-3-2-4-7-17/h2-7,11-12,18H,8-10,13-16H2,1H3
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16n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017409
PNG
(CHEMBL161023 | Furan-2-carboxylic acid (6-chloro-p...)
Show SMILES Clc1cc(ncn1)N(C1CCN(CCc2ccccc2)CC1)C(=O)c1ccco1
Show InChI InChI=1S/C22H23ClN4O2/c23-20-15-21(25-16-24-20)27(22(28)19-7-4-14-29-19)18-9-12-26(13-10-18)11-8-17-5-2-1-3-6-17/h1-7,14-16,18H,8-13H2
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19n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017414
PNG
(CHEMBL161147 | Furan-3-carboxylic acid (2-chloro-p...)
Show SMILES Clc1ncccc1N(C1CCN(CCc2ccccc2)CC1)C(=O)c1ccoc1
Show InChI InChI=1S/C23H24ClN3O2/c24-22-21(7-4-12-25-22)27(23(28)19-11-16-29-17-19)20-9-14-26(15-10-20)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,20H,8-10,13-15H2
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21n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017413
PNG
(CHEMBL161082 | Furan-2-carboxylic acid (2-chloro-p...)
Show SMILES Clc1nccc(n1)N(C1CCN(CCc2ccccc2)CC1)C(=O)c1ccco1
Show InChI InChI=1S/C22H23ClN4O2/c23-22-24-12-8-20(25-22)27(21(28)19-7-4-16-29-19)18-10-14-26(15-11-18)13-9-17-5-2-1-3-6-17/h1-8,12,16,18H,9-11,13-15H2
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22n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017402
PNG
(CHEMBL158856 | Furan-3-carboxylic acid (1-phenethy...)
Show SMILES O=C(N(C1CCN(CCc2ccccc2)CC1)c1ncccn1)c1ccoc1
Show InChI InChI=1S/C22H24N4O2/c27-21(19-10-16-28-17-19)26(22-23-11-4-12-24-22)20-8-14-25(15-9-20)13-7-18-5-2-1-3-6-18/h1-6,10-12,16-17,20H,7-9,13-15H2
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35n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017415
PNG
(CHEMBL161487 | Furan-2-carboxylic acid morpholin-4...)
Show SMILES O=C(N(C1CCN(CCc2ccccc2)CC1)N1CCOCC1)c1ccco1
Show InChI InChI=1S/C22H29N3O3/c26-22(21-7-4-16-28-21)25(24-14-17-27-18-15-24)20-9-12-23(13-10-20)11-8-19-5-2-1-3-6-19/h1-7,16,20H,8-15,17-18H2
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>100n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
The ability of the compound to displace [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017408
PNG
(CHEMBL351672 | Furan-3-carboxylic acid (1-phenethy...)
Show SMILES O=C(NC1CCN(CCc2ccccc2)CC1)c1ccoc1
Show InChI InChI=1S/C18H22N2O2/c21-18(16-9-13-22-14-16)19-17-7-11-20(12-8-17)10-6-15-4-2-1-3-5-15/h1-5,9,13-14,17H,6-8,10-12H2,(H,19,21)
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>100n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
The ability of the compound to displace [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017407
PNG
(CHEMBL161057 | Furan-3-carboxylic acid (6-chloro-p...)
Show SMILES Clc1cc(ncn1)N(C1CCN(CCc2ccccc2)CC1)C(=O)c1ccoc1
Show InChI InChI=1S/C22H23ClN4O2/c23-20-14-21(25-16-24-20)27(22(28)18-9-13-29-15-18)19-7-11-26(12-8-19)10-6-17-4-2-1-3-5-17/h1-5,9,13-16,19H,6-8,10-12H2
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>100n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
The ability of the compound to displace [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= absolutely no % change


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017401
PNG
(CHEMBL422180 | Furan-3-carboxylic acid (1-phenethy...)
Show SMILES O=C(N(C1CCN(CCc2ccccc2)CC1)c1ccncc1)c1ccoc1
Show InChI InChI=1S/C23H25N3O2/c27-23(20-11-17-28-18-20)26(21-6-12-24-13-7-21)22-9-15-25(16-10-22)14-8-19-4-2-1-3-5-19/h1-7,11-13,17-18,22H,8-10,14-16H2
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>100n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
The ability of the compound to displace [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017400
PNG
(CHEMBL352442 | Furan-3-carboxylic acid (2-chloro-p...)
Show SMILES Clc1nccc(n1)N(C1CCN(CCc2ccccc2)CC1)C(=O)c1ccoc1
Show InChI InChI=1S/C22H23ClN4O2/c23-22-24-11-6-20(25-22)27(21(28)18-10-15-29-16-18)19-8-13-26(14-9-19)12-7-17-4-2-1-3-5-17/h1-6,10-11,15-16,19H,7-9,12-14H2
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>100n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
The ability of the compound to displace [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017397
PNG
(1-Phenethyl-piperidin-4-ylamine | CHEMBL423430)
Show SMILES NC1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C13H20N2/c14-13-7-10-15(11-8-13)9-6-12-4-2-1-3-5-12/h1-5,13H,6-11,14H2
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>100n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
The ability of the compound to displace [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017398
PNG
(2-Methoxy-N-morpholin-4-yl-N-(1-phenethyl-piperidi...)
Show SMILES COCC(=O)N(C1CCN(CCc2ccccc2)CC1)N1CCOCC1
Show InChI InChI=1S/C20H31N3O3/c1-25-17-20(24)23(22-13-15-26-16-14-22)19-8-11-21(12-9-19)10-7-18-5-3-2-4-6-18/h2-6,19H,7-17H2,1H3
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BOC Technical Center

Curated by ChEMBL


Assay Description
The ability of the compound to displace [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017418
PNG
(CHEMBL161512 | Furan-2-carboxylic acid (1-phenethy...)
Show SMILES O=C(NC1CCN(CCc2ccccc2)CC1)c1ccco1
Show InChI InChI=1S/C18H22N2O2/c21-18(17-7-4-14-22-17)19-16-9-12-20(13-10-16)11-8-15-5-2-1-3-6-15/h1-7,14,16H,8-13H2,(H,19,21)
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>100n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
The ability of the compound to displace [3H]-naloxone from the opioid receptor mu isolated from rat brain membrane; >= no displacement


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017417
PNG
(CHEMBL347810 | Furan-3-carboxylic acid (6-chloro-p...)
Show SMILES Clc1ccc(cn1)N(C1CCN(CCc2ccccc2)CC1)C(=O)c1ccoc1
Show InChI InChI=1S/C23H24ClN3O2/c24-22-7-6-21(16-25-22)27(23(28)19-11-15-29-17-19)20-9-13-26(14-10-20)12-8-18-4-2-1-3-5-18/h1-7,11,15-17,20H,8-10,12-14H2
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BOC Technical Center

Curated by ChEMBL


Assay Description
The ability of the compound to displace [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017419
PNG
(2-Methoxy-N-(1-phenethyl-piperidin-4-yl)-N-piperid...)
Show SMILES COCC(=O)N(C1CCN(CCc2ccccc2)CC1)N1CCCCC1
Show InChI InChI=1S/C21H33N3O2/c1-26-18-21(25)24(23-13-6-3-7-14-23)20-11-16-22(17-12-20)15-10-19-8-4-2-5-9-19/h2,4-5,8-9,20H,3,6-7,10-18H2,1H3
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BOC Technical Center

Curated by ChEMBL


Assay Description
The ability of the compound to displace [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50017399
PNG
(CHEMBL161280 | N-(6-Chloro-pyrimidin-4-yl)-2-metho...)
Show SMILES COCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1cc(Cl)ncn1
Show InChI InChI=1S/C20H25ClN4O2/c1-27-14-20(26)25(19-13-18(21)22-15-23-19)17-8-11-24(12-9-17)10-7-16-5-3-2-4-6-16/h2-6,13,15,17H,7-12,14H2,1H3
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214n/an/an/an/an/an/an/an/a



BOC Technical Center

Curated by ChEMBL


Assay Description
Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.


J Med Chem 32: 663-71 (1989)


BindingDB Entry DOI: 10.7270/Q2N58KC7
More data for this
Ligand-Target Pair