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PubMed code 10866400

Compile data set for download or QSAR
Found 18 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
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50039029
PNG
((+)-4-((alpha R)-((2S,5R)-4-allyl-2,5-dimethylpipe...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(OC)c1 |r|
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m1/s1
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PubMed
1.60n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacement of [3H]-DADLE radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50089153
PNG
(4-[(8-Allyl-8-aza-bicyclo[3.2.1]oct-3-yl)-(3-metho...)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)N(c1ccc(cc1)C(=O)N(CC)CC)c1cccc(OC)c1)N2CC=C |r,TLB:9:7:31:3.2|
Show InChI InChI=1S/C28H37N3O2/c1-5-17-30-23-15-16-24(30)19-26(18-23)31(25-9-8-10-27(20-25)33-4)22-13-11-21(12-14-22)28(32)29(6-2)7-3/h5,8-14,20,23-24,26H,1,6-7,15-19H2,2-4H3/t23-,24+,26+
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3.28n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacement of [3H]-DAMGO radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50089153
PNG
(4-[(8-Allyl-8-aza-bicyclo[3.2.1]oct-3-yl)-(3-metho...)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)N(c1ccc(cc1)C(=O)N(CC)CC)c1cccc(OC)c1)N2CC=C |r,TLB:9:7:31:3.2|
Show InChI InChI=1S/C28H37N3O2/c1-5-17-30-23-15-16-24(30)19-26(18-23)31(25-9-8-10-27(20-25)33-4)22-13-11-21(12-14-22)28(32)29(6-2)7-3/h5,8-14,20,23-24,26H,1,6-7,15-19H2,2-4H3/t23-,24+,26+
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3.30n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacement of [3H]-DADLE radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50089156
PNG
(CHEMBL3085003 | N,N-Diethyl-4-{(3-methoxy-phenyl)-...)
Show SMILES [H][C@]12[#6]-[#6][C@]([H])([#6]-[#6@@H](-[#6]1)-[#7](-c1ccc(cc1)-[#6](=O)-[#7](-[#6]-[#6])-[#6]-[#6])-c1cccc(-[#8]-[#6])c1)[#7]2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:9:7:31:3.2|
Show InChI InChI=1S/C30H41N3O2/c1-6-31(7-2)30(34)23-11-13-24(14-12-23)33(27-9-8-10-29(21-27)35-5)28-19-25-15-16-26(20-28)32(25)18-17-22(3)4/h8-14,17,21,25-26,28H,6-7,15-16,18-20H2,1-5H3/t25-,26+,28+
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3.5n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacement of [3H]-DADLE radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50089156
PNG
(CHEMBL3085003 | N,N-Diethyl-4-{(3-methoxy-phenyl)-...)
Show SMILES [H][C@]12[#6]-[#6][C@]([H])([#6]-[#6@@H](-[#6]1)-[#7](-c1ccc(cc1)-[#6](=O)-[#7](-[#6]-[#6])-[#6]-[#6])-c1cccc(-[#8]-[#6])c1)[#7]2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:9:7:31:3.2|
Show InChI InChI=1S/C30H41N3O2/c1-6-31(7-2)30(34)23-11-13-24(14-12-23)33(27-9-8-10-29(21-27)35-5)28-19-25-15-16-26(20-28)32(25)18-17-22(3)4/h8-14,17,21,25-26,28H,6-7,15-16,18-20H2,1-5H3/t25-,26+,28+
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3.51n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacement of [3H]-DAMGO radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50089154
PNG
(4-[[((Z)-8-But-2-enyl)-8-aza-bicyclo[3.2.1]oct-3-y...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)N(C1CC2CCC(C1)N2C\C=C/C)c1cccc(OC)c1 |TLB:13:14:21:17.18|
Show InChI InChI=1S/C29H39N3O2/c1-5-8-18-31-24-16-17-25(31)20-27(19-24)32(26-10-9-11-28(21-26)34-4)23-14-12-22(13-15-23)29(33)30(6-2)7-3/h5,8-15,21,24-25,27H,6-7,16-20H2,1-4H3/b8-5-
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3.70n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacement of [3H]-DADLE radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50083637
PNG
(4-(((3S,4R)-1-allyl-3-methylpiperidin-4-yl)(phenyl...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)N([C@@H]1CCN(CC=C)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C26H35N3O/c1-5-18-27-19-17-25(21(4)20-27)29(23-11-9-8-10-12-23)24-15-13-22(14-16-24)26(30)28(6-2)7-3/h5,8-16,21,25H,1,6-7,17-20H2,2-4H3/t21-,25+/m0/s1
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5.90n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacement of [3H]-DADLE radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50089155
PNG
(4-[(8-Allyl-8-aza-bicyclo[3.2.1]oct-3-yl)-(3-hydro...)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)N(c1ccc(cc1)C(=O)N(CC)CC)c1cccc(O)c1)N2CC=C |r,TLB:9:7:30:3.2|
Show InChI InChI=1S/C27H35N3O2/c1-4-16-29-22-14-15-23(29)18-25(17-22)30(24-8-7-9-26(31)19-24)21-12-10-20(11-13-21)27(32)28(5-2)6-3/h4,7-13,19,22-23,25,31H,1,5-6,14-18H2,2-3H3/t22-,23+,25+
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73n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacement of [3H]-DAMGO radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50089155
PNG
(4-[(8-Allyl-8-aza-bicyclo[3.2.1]oct-3-yl)-(3-hydro...)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)N(c1ccc(cc1)C(=O)N(CC)CC)c1cccc(O)c1)N2CC=C |r,TLB:9:7:30:3.2|
Show InChI InChI=1S/C27H35N3O2/c1-4-16-29-22-14-15-23(29)18-25(17-22)30(24-8-7-9-26(31)19-24)21-12-10-20(11-13-21)27(32)28(5-2)6-3/h4,7-13,19,22-23,25,31H,1,5-6,14-18H2,2-3H3/t22-,23+,25+
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73n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacement of [3H]-DADLE radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50089155
PNG
(4-[(8-Allyl-8-aza-bicyclo[3.2.1]oct-3-yl)-(3-hydro...)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)N(c1ccc(cc1)C(=O)N(CC)CC)c1cccc(O)c1)N2CC=C |r,TLB:9:7:30:3.2|
Show InChI InChI=1S/C27H35N3O2/c1-4-16-29-22-14-15-23(29)18-25(17-22)30(24-8-7-9-26(31)19-24)21-12-10-20(11-13-21)27(32)28(5-2)6-3/h4,7-13,19,22-23,25,31H,1,5-6,14-18H2,2-3H3/t22-,23+,25+
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73n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacement of [3H]-U-69,593 radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50089156
PNG
(CHEMBL3085003 | N,N-Diethyl-4-{(3-methoxy-phenyl)-...)
Show SMILES [H][C@]12[#6]-[#6][C@]([H])([#6]-[#6@@H](-[#6]1)-[#7](-c1ccc(cc1)-[#6](=O)-[#7](-[#6]-[#6])-[#6]-[#6])-c1cccc(-[#8]-[#6])c1)[#7]2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:9:7:31:3.2|
Show InChI InChI=1S/C30H41N3O2/c1-6-31(7-2)30(34)23-11-13-24(14-12-23)33(27-9-8-10-29(21-27)35-5)28-19-25-15-16-26(20-28)32(25)18-17-22(3)4/h8-14,17,21,25-26,28H,6-7,15-16,18-20H2,1-5H3/t25-,26+,28+
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788n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacement of [3H]-U-69,593 radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50089153
PNG
(4-[(8-Allyl-8-aza-bicyclo[3.2.1]oct-3-yl)-(3-metho...)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)N(c1ccc(cc1)C(=O)N(CC)CC)c1cccc(OC)c1)N2CC=C |r,TLB:9:7:31:3.2|
Show InChI InChI=1S/C28H37N3O2/c1-5-17-30-23-15-16-24(30)19-26(18-23)31(25-9-8-10-27(20-25)33-4)22-13-11-21(12-14-22)28(32)29(6-2)7-3/h5,8-14,20,23-24,26H,1,6-7,15-19H2,2-4H3/t23-,24+,26+
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1.08E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacement of [3H]-U-69,593 radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50089154
PNG
(4-[[((Z)-8-But-2-enyl)-8-aza-bicyclo[3.2.1]oct-3-y...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)N(C1CC2CCC(C1)N2C\C=C/C)c1cccc(OC)c1 |TLB:13:14:21:17.18|
Show InChI InChI=1S/C29H39N3O2/c1-5-8-18-31-24-16-17-25(31)20-27(19-24)32(26-10-9-11-28(21-26)34-4)23-14-12-22(13-15-23)29(33)30(6-2)7-3/h5,8-15,21,24-25,27H,6-7,16-20H2,1-4H3/b8-5-
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1.17E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacement of [3H]-U-69,593 radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50083637
PNG
(4-(((3S,4R)-1-allyl-3-methylpiperidin-4-yl)(phenyl...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)N([C@@H]1CCN(CC=C)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C26H35N3O/c1-5-18-27-19-17-25(21(4)20-27)29(23-11-9-8-10-12-23)24-15-13-22(14-16-24)26(30)28(6-2)7-3/h5,8-16,21,25H,1,6-7,17-20H2,2-4H3/t21-,25+/m0/s1
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1.45E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacement of [3H]-U-69,593 radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50039029
PNG
((+)-4-((alpha R)-((2S,5R)-4-allyl-2,5-dimethylpipe...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(OC)c1 |r|
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m1/s1
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1.61E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacement of [3H]-DAMGO radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50083637
PNG
(4-(((3S,4R)-1-allyl-3-methylpiperidin-4-yl)(phenyl...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)N([C@@H]1CCN(CC=C)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C26H35N3O/c1-5-18-27-19-17-25(21(4)20-27)29(23-11-9-8-10-12-23)24-15-13-22(14-16-24)26(30)28(6-2)7-3/h5,8-16,21,25H,1,6-7,17-20H2,2-4H3/t21-,25+/m0/s1
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2.62E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacement of [3H]-DAMGO radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50089154
PNG
(4-[[((Z)-8-But-2-enyl)-8-aza-bicyclo[3.2.1]oct-3-y...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)N(C1CC2CCC(C1)N2C\C=C/C)c1cccc(OC)c1 |TLB:13:14:21:17.18|
Show InChI InChI=1S/C29H39N3O2/c1-5-8-18-31-24-16-17-25(31)20-27(19-24)32(26-10-9-11-28(21-26)34-4)23-14-12-22(13-15-23)29(33)30(6-2)7-3/h5,8-15,21,24-25,27H,6-7,16-20H2,1-4H3/b8-5-
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>3.40E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacement of [3H]-DAMGO radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50039029
PNG
((+)-4-((alpha R)-((2S,5R)-4-allyl-2,5-dimethylpipe...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(OC)c1 |r|
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m1/s1
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3.54E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacement of [3H]-U-69,593 radioligand


Bioorg Med Chem Lett 10: 1281-4 (2000)


BindingDB Entry DOI: 10.7270/Q2P84B3K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%