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Compile Data Set for Download or QSAR

Found 63 hits with Last Name = 'moe' and Initial = 'st'   
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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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0.00720n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against delta1 opioid receptor using [3H]DPDPE ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against delta-opioid receptor in guinea pig brain membranes


J Med Chem 37: 1886-8 (1994)


BindingDB Entry DOI: 10.7270/Q20G3KRG
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50040487
PNG
(17-(cyclopropylmethyl)4,5-alpha-epoxy-3,14-dihydro...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)C1(Cc2ccccc2C1)C[C@@]35O |TLB:17:18:31:7.13.12,3:4:31:7.13.12|
Show InChI InChI=1S/C28H29NO4/c30-20-8-7-17-11-21-28(32)15-26(12-18-3-1-2-4-19(18)13-26)24(31)25-27(28,22(17)23(20)33-25)9-10-29(21)14-16-5-6-16/h1-4,7-8,16,21,25,30,32H,5-6,9-15H2/t21?,25-,27-,28+/m0/s1
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0.0470n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against delta opioid receptor using [3H]naltridole ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50040485
PNG
(15-benzyl-4-cyclopropylmethyl-10,17-dihydroxy-(1S,...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)C(C[C@@]35O)=Cc1ccccc1 |w:25.31,TLB:17:18:23:7.13.12,3:4:23:7.13.12|
Show InChI InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/t21?,25-,26-,27+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50040483
PNG
(4-cyclopropylmethyl-10,17-dihydroxy-15-phenyl-(1S,...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)[C@@H](Cc1ccccc1)C[C@@]35O |TLB:3:4:30:7.13.12,17:18:30:7.13.12|
Show InChI InChI=1S/C27H29NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,17,19,21,25,29,31H,6-7,10-15H2/t19-,21?,25-,26-,27+/m0/s1
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0.120n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50040484
PNG
(14-anilino-4-cyclopropylmethyl-(13R,14R,17S)-12-ox...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)Nc1ccccc1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H30N2O3/c29-20-9-8-17-14-21-26(30)11-10-19(27-18-4-2-1-3-5-18)24-25(26,22(17)23(20)31-24)12-13-28(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,27,29-30H,6-7,10-15H2/t19-,21?,24+,25+,26-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50040484
PNG
(14-anilino-4-cyclopropylmethyl-(13R,14R,17S)-12-ox...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)Nc1ccccc1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H30N2O3/c29-20-9-8-17-14-21-26(30)11-10-19(27-18-4-2-1-3-5-18)24-25(26,22(17)23(20)31-24)12-13-28(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,27,29-30H,6-7,10-15H2/t19-,21?,24+,25+,26-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50056628
PNG
(4-cyclopropylmethyl-10,17-dihydroxy-15-[1-phenyl-(...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CCC45[C@@H](Oc1c24)C(=O)C(C[C@@]35O)=Cc1ccccc1 |w:25.31,THB:8:7:23:18.4.5|
Show InChI InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/t21-,25+,26?,27-/m1/s1
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0.830n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50040483
PNG
(4-cyclopropylmethyl-10,17-dihydroxy-15-phenyl-(1S,...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)[C@@H](Cc1ccccc1)C[C@@]35O |TLB:3:4:30:7.13.12,17:18:30:7.13.12|
Show InChI InChI=1S/C27H29NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,17,19,21,25,29,31H,6-7,10-15H2/t19-,21?,25-,26-,27+/m0/s1
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0.860n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50040483
PNG
(4-cyclopropylmethyl-10,17-dihydroxy-15-phenyl-(1S,...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)[C@@H](Cc1ccccc1)C[C@@]35O |TLB:3:4:30:7.13.12,17:18:30:7.13.12|
Show InChI InChI=1S/C27H29NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,17,19,21,25,29,31H,6-7,10-15H2/t19-,21?,25-,26-,27+/m0/s1
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1.40n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50297170
PNG
(7-(2'-spiroindanyl)oxymorphone | 7-(Spiroindano)Ox...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC1(Cc2ccccc2C1)C4=O)ccc5O
Show InChI InChI=1S/C25H25NO4/c1-26-9-8-24-19-14-6-7-17(27)20(19)30-22(24)21(28)23(13-25(24,29)18(26)10-14)11-15-4-2-3-5-16(15)12-23/h2-7,18,22,27,29H,8-13H2,1H3/t18-,22+,24+,25-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Antagonism against bradykinin receptor B2 in guinea pig ileal tissue


J Med Chem 36: 2572-4 (1993)


BindingDB Entry DOI: 10.7270/Q27H1K62
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50040484
PNG
(14-anilino-4-cyclopropylmethyl-(13R,14R,17S)-12-ox...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)Nc1ccccc1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H30N2O3/c29-20-9-8-17-14-21-26(30)11-10-19(27-18-4-2-1-3-5-18)24-25(26,22(17)23(20)31-24)12-13-28(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,27,29-30H,6-7,10-15H2/t19-,21?,24+,25+,26-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50040487
PNG
(17-(cyclopropylmethyl)4,5-alpha-epoxy-3,14-dihydro...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)C1(Cc2ccccc2C1)C[C@@]35O |TLB:17:18:31:7.13.12,3:4:31:7.13.12|
Show InChI InChI=1S/C28H29NO4/c30-20-8-7-17-11-21-28(32)15-26(12-18-3-1-2-4-19(18)13-26)24(31)25-27(28,22(17)23(20)33-25)9-10-29(21)14-16-5-6-16/h1-4,7-8,16,21,25,30,32H,5-6,9-15H2/t21?,25-,27-,28+/m0/s1
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1.40n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50040484
PNG
(14-anilino-4-cyclopropylmethyl-(13R,14R,17S)-12-ox...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)Nc1ccccc1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H30N2O3/c29-20-9-8-17-14-21-26(30)11-10-19(27-18-4-2-1-3-5-18)24-25(26,22(17)23(20)31-24)12-13-28(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,27,29-30H,6-7,10-15H2/t19-,21?,24+,25+,26-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50056628
PNG
(4-cyclopropylmethyl-10,17-dihydroxy-15-[1-phenyl-(...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CCC45[C@@H](Oc1c24)C(=O)C(C[C@@]35O)=Cc1ccccc1 |w:25.31,THB:8:7:23:18.4.5|
Show InChI InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/t21-,25+,26?,27-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50056628
PNG
(4-cyclopropylmethyl-10,17-dihydroxy-15-[1-phenyl-(...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CCC45[C@@H](Oc1c24)C(=O)C(C[C@@]35O)=Cc1ccccc1 |w:25.31,THB:8:7:23:18.4.5|
Show InChI InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/t21-,25+,26?,27-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50040484
PNG
(14-anilino-4-cyclopropylmethyl-(13R,14R,17S)-12-ox...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)Nc1ccccc1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H30N2O3/c29-20-9-8-17-14-21-26(30)11-10-19(27-18-4-2-1-3-5-18)24-25(26,22(17)23(20)31-24)12-13-28(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,27,29-30H,6-7,10-15H2/t19-,21?,24+,25+,26-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against kappa opioid receptor using [3H]U-69593 ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50040484
PNG
(14-anilino-4-cyclopropylmethyl-(13R,14R,17S)-12-ox...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)Nc1ccccc1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H30N2O3/c29-20-9-8-17-14-21-26(30)11-10-19(27-18-4-2-1-3-5-18)24-25(26,22(17)23(20)31-24)12-13-28(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,27,29-30H,6-7,10-15H2/t19-,21?,24+,25+,26-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against kappa opioid receptor using [3H]U-69593 ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50038641
PNG
(22-cyclopropylmethyl-(2R,13S)-14-oxa-4,22-diazahep...)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4c5[nH]c6ccccc6c5C[C@@H]5Oc1c2[C@]45CCN3CC1CC1
Show InChI InChI=1S/C26H26N2O2/c29-20-8-7-15-11-19-23-24-17(16-3-1-2-4-18(16)27-24)12-21-26(23,22(15)25(20)30-21)9-10-28(19)13-14-5-6-14/h1-4,7-8,14,19,21,23,27,29H,5-6,9-13H2/t19-,21+,23-,26-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against delta-opioid receptor in guinea pig brain membranes


J Med Chem 37: 1886-8 (1994)


BindingDB Entry DOI: 10.7270/Q20G3KRG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50297170
PNG
(7-(2'-spiroindanyl)oxymorphone | 7-(Spiroindano)Ox...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC1(Cc2ccccc2C1)C4=O)ccc5O
Show InChI InChI=1S/C25H25NO4/c1-26-9-8-24-19-14-6-7-17(27)20(19)30-22(24)21(28)23(13-25(24,29)18(26)10-14)11-15-4-2-3-5-16(15)12-23/h2-7,18,22,27,29H,8-13H2,1H3/t18-,22+,24+,25-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Selective binding affinity against Opioid receptor delta 2, using [3H]DSLET as radioligand


J Med Chem 36: 2572-4 (1993)


BindingDB Entry DOI: 10.7270/Q27H1K62
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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3.80n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against mu-opioid receptor in guinea pig brain membranes


J Med Chem 37: 1886-8 (1994)


BindingDB Entry DOI: 10.7270/Q20G3KRG
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50040484
PNG
(14-anilino-4-cyclopropylmethyl-(13R,14R,17S)-12-ox...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)Nc1ccccc1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H30N2O3/c29-20-9-8-17-14-21-26(30)11-10-19(27-18-4-2-1-3-5-18)24-25(26,22(17)23(20)31-24)12-13-28(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,27,29-30H,6-7,10-15H2/t19-,21?,24+,25+,26-/m1/s1
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4.5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50038641
PNG
(22-cyclopropylmethyl-(2R,13S)-14-oxa-4,22-diazahep...)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4c5[nH]c6ccccc6c5C[C@@H]5Oc1c2[C@]45CCN3CC1CC1
Show InChI InChI=1S/C26H26N2O2/c29-20-8-7-15-11-19-23-24-17(16-3-1-2-4-18(16)27-24)12-21-26(23,22(15)25(20)30-21)9-10-28(19)13-14-5-6-14/h1-4,7-8,14,19,21,23,27,29H,5-6,9-13H2/t19-,21+,23-,26-/m1/s1
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4.90n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against mu-opioid receptor in guinea pig brain membranes


J Med Chem 37: 1886-8 (1994)


BindingDB Entry DOI: 10.7270/Q20G3KRG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50040482
PNG
(17-(cyclopropylmethyl)-6,7-didehydro-4,5-alpha-epo...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C1(CC[C@@]35O)Oc2ccccc2O1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H27NO5/c28-17-8-7-16-13-20-25(29)9-10-26(31-18-3-1-2-4-19(18)32-26)23-24(25,21(16)22(17)30-23)11-12-27(20)14-15-5-6-15/h1-4,7-8,15,20,23,28-29H,5-6,9-14H2/t20?,23-,24+,25-/m1/s1
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5.20n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50040485
PNG
(15-benzyl-4-cyclopropylmethyl-10,17-dihydroxy-(1S,...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)C(C[C@@]35O)=Cc1ccccc1 |w:25.31,TLB:17:18:23:7.13.12,3:4:23:7.13.12|
Show InChI InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/t21?,25-,26-,27+/m0/s1
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5.90n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against kappa opioid receptor using [3H]U-69593 ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50040484
PNG
(14-anilino-4-cyclopropylmethyl-(13R,14R,17S)-12-ox...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)Nc1ccccc1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H30N2O3/c29-20-9-8-17-14-21-26(30)11-10-19(27-18-4-2-1-3-5-18)24-25(26,22(17)23(20)31-24)12-13-28(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,27,29-30H,6-7,10-15H2/t19-,21?,24+,25+,26-/m1/s1
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7.80n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50040485
PNG
(15-benzyl-4-cyclopropylmethyl-10,17-dihydroxy-(1S,...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)C(C[C@@]35O)=Cc1ccccc1 |w:25.31,TLB:17:18:23:7.13.12,3:4:23:7.13.12|
Show InChI InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/t21?,25-,26-,27+/m0/s1
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10n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50297170
PNG
(7-(2'-spiroindanyl)oxymorphone | 7-(Spiroindano)Ox...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC1(Cc2ccccc2C1)C4=O)ccc5O
Show InChI InChI=1S/C25H25NO4/c1-26-9-8-24-19-14-6-7-17(27)20(19)30-22(24)21(28)23(13-25(24,29)18(26)10-14)11-15-4-2-3-5-16(15)12-23/h2-7,18,22,27,29H,8-13H2,1H3/t18-,22+,24+,25-/m1/s1
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11n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
selective binding affinity against mu opioid receptor, using [3H]DAMGO as radioligand


J Med Chem 36: 2572-4 (1993)


BindingDB Entry DOI: 10.7270/Q27H1K62
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50040485
PNG
(15-benzyl-4-cyclopropylmethyl-10,17-dihydroxy-(1S,...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)C(C[C@@]35O)=Cc1ccccc1 |w:25.31,TLB:17:18:23:7.13.12,3:4:23:7.13.12|
Show InChI InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/t21?,25-,26-,27+/m0/s1
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13n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50040487
PNG
(17-(cyclopropylmethyl)4,5-alpha-epoxy-3,14-dihydro...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)C1(Cc2ccccc2C1)C[C@@]35O |TLB:17:18:31:7.13.12,3:4:31:7.13.12|
Show InChI InChI=1S/C28H29NO4/c30-20-8-7-17-11-21-28(32)15-26(12-18-3-1-2-4-19(18)13-26)24(31)25-27(28,22(17)23(20)33-25)9-10-29(21)14-16-5-6-16/h1-4,7-8,16,21,25,30,32H,5-6,9-15H2/t21?,25-,27-,28+/m0/s1
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13n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against kappa opioid receptor using [3H]U-69593 ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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14n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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14n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against kappa opioid receptor using [3H]U-69593 ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50040482
PNG
(17-(cyclopropylmethyl)-6,7-didehydro-4,5-alpha-epo...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C1(CC[C@@]35O)Oc2ccccc2O1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H27NO5/c28-17-8-7-16-13-20-25(29)9-10-26(31-18-3-1-2-4-19(18)32-26)23-24(25,21(16)22(17)30-23)11-12-27(20)14-15-5-6-15/h1-4,7-8,15,20,23,28-29H,5-6,9-14H2/t20?,23-,24+,25-/m1/s1
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15n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50040482
PNG
(17-(cyclopropylmethyl)-6,7-didehydro-4,5-alpha-epo...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C1(CC[C@@]35O)Oc2ccccc2O1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H27NO5/c28-17-8-7-16-13-20-25(29)9-10-26(31-18-3-1-2-4-19(18)32-26)23-24(25,21(16)22(17)30-23)11-12-27(20)14-15-5-6-15/h1-4,7-8,15,20,23,28-29H,5-6,9-14H2/t20?,23-,24+,25-/m1/s1
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25n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against kappa opioid receptor using [3H]U-69593 ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50040483
PNG
(4-cyclopropylmethyl-10,17-dihydroxy-15-phenyl-(1S,...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)[C@@H](Cc1ccccc1)C[C@@]35O |TLB:3:4:30:7.13.12,17:18:30:7.13.12|
Show InChI InChI=1S/C27H29NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,17,19,21,25,29,31H,6-7,10-15H2/t19-,21?,25-,26-,27+/m0/s1
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25n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against kappa opioid receptor using [3H]U-69593 ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50038641
PNG
(22-cyclopropylmethyl-(2R,13S)-14-oxa-4,22-diazahep...)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4c5[nH]c6ccccc6c5C[C@@H]5Oc1c2[C@]45CCN3CC1CC1
Show InChI InChI=1S/C26H26N2O2/c29-20-8-7-15-11-19-23-24-17(16-3-1-2-4-18(16)27-24)12-21-26(23,22(15)25(20)30-21)9-10-28(19)13-14-5-6-14/h1-4,7-8,14,19,21,23,27,29H,5-6,9-13H2/t19-,21+,23-,26-/m1/s1
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33n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against kappa-opioid receptor in guinea pig brain membranes


J Med Chem 37: 1886-8 (1994)


BindingDB Entry DOI: 10.7270/Q20G3KRG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50056628
PNG
(4-cyclopropylmethyl-10,17-dihydroxy-15-[1-phenyl-(...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CCC45[C@@H](Oc1c24)C(=O)C(C[C@@]35O)=Cc1ccccc1 |w:25.31,THB:8:7:23:18.4.5|
Show InChI InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/t21-,25+,26?,27-/m1/s1
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66n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against kappa opioid receptor using [3H]U-69593 ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50040482
PNG
(17-(cyclopropylmethyl)-6,7-didehydro-4,5-alpha-epo...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C1(CC[C@@]35O)Oc2ccccc2O1 |TLB:17:18:22:7.13.12,3:4:22:7.13.12|
Show InChI InChI=1S/C26H27NO5/c28-17-8-7-16-13-20-25(29)9-10-26(31-18-3-1-2-4-19(18)32-26)23-24(25,21(16)22(17)30-23)11-12-27(20)14-15-5-6-15/h1-4,7-8,15,20,23,28-29H,5-6,9-14H2/t20?,23-,24+,25-/m1/s1
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121n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE ligand


J Med Chem 37: 579-85 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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332n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against kappa-opioid receptor in guinea pig brain membranes


J Med Chem 37: 1886-8 (1994)


BindingDB Entry DOI: 10.7270/Q20G3KRG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50297170
PNG
(7-(2'-spiroindanyl)oxymorphone | 7-(Spiroindano)Ox...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC1(Cc2ccccc2C1)C4=O)ccc5O
Show InChI InChI=1S/C25H25NO4/c1-26-9-8-24-19-14-6-7-17(27)20(19)30-22(24)21(28)23(13-25(24,29)18(26)10-14)11-15-4-2-3-5-16(15)12-23/h2-7,18,22,27,29H,8-13H2,1H3/t18-,22+,24+,25-/m1/s1
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588n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
selective binding affinity against kappa opioid receptor, using [3H]U-69593 as radioligand


J Med Chem 36: 2572-4 (1993)


BindingDB Entry DOI: 10.7270/Q27H1K62
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50038642
PNG
(22-methyl-(2R,13S)-14-oxa-4,22-diazaheptacyclo[13....)
Show SMILES CN1CC[C@]23[C@@H]4Cc5c([nH]c6ccccc56)[C@H]2[C@H]1Cc1ccc(O)c(O4)c31
Show InChI InChI=1S/C23H22N2O2/c1-25-9-8-23-18-11-14-13-4-2-3-5-15(13)24-21(14)20(23)16(25)10-12-6-7-17(26)22(27-18)19(12)23/h2-7,16,18,20,24,26H,8-11H2,1H3/t16-,18+,20-,23-/m1/s1
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n/an/a 920n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Antagonist activity against mu-opioid receptor in guinea pig ileum in the presence of morphine


J Med Chem 37: 1886-8 (1994)


BindingDB Entry DOI: 10.7270/Q20G3KRG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50038642
PNG
(22-methyl-(2R,13S)-14-oxa-4,22-diazaheptacyclo[13....)
Show SMILES CN1CC[C@]23[C@@H]4Cc5c([nH]c6ccccc56)[C@H]2[C@H]1Cc1ccc(O)c(O4)c31
Show InChI InChI=1S/C23H22N2O2/c1-25-9-8-23-18-11-14-13-4-2-3-5-15(13)24-21(14)20(23)16(25)10-12-6-7-17(26)22(27-18)19(12)23/h2-7,16,18,20,24,26H,8-11H2,1H3/t16-,18+,20-,23-/m1/s1
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n/an/a 990n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Antagonist activity against kappa-opioid receptor in guinea pig ileum in the presence of ethylketazocine


J Med Chem 37: 1886-8 (1994)


BindingDB Entry DOI: 10.7270/Q20G3KRG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50038642
PNG
(22-methyl-(2R,13S)-14-oxa-4,22-diazaheptacyclo[13....)
Show SMILES CN1CC[C@]23[C@@H]4Cc5c([nH]c6ccccc56)[C@H]2[C@H]1Cc1ccc(O)c(O4)c31
Show InChI InChI=1S/C23H22N2O2/c1-25-9-8-23-18-11-14-13-4-2-3-5-15(13)24-21(14)20(23)16(25)10-12-6-7-17(26)22(27-18)19(12)23/h2-7,16,18,20,24,26H,8-11H2,1H3/t16-,18+,20-,23-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Antagonist activity against delta-opioid receptor in mouse vas deferens in the presence of DADLE


J Med Chem 37: 1886-8 (1994)


BindingDB Entry DOI: 10.7270/Q20G3KRG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Antagonist activity against kappa-opioid receptor in guinea pig ileum in the presence of ethylketazocine


J Med Chem 37: 1886-8 (1994)


BindingDB Entry DOI: 10.7270/Q20G3KRG
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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n/an/a 2.40E+3n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28913
PNG
(2-mercaptoacetamide, 12l | N-[3-(4-nitrophenyl)-1H...)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1cc(NC(=O)CS)[nH]n1
Show InChI InChI=1S/C11H10N4O3S/c16-11(6-19)12-10-5-9(13-14-10)7-1-3-8(4-2-7)15(17)18/h1-5,19H,6H2,(H2,12,13,14,16)
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n/an/a 2.90E+3n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28906
PNG
(2-mercaptoacetamide, 12a | N-[3-(4-chlorophenyl)-1...)
Show SMILES SCC(=O)Nc1cc(n[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9-5-10(15-14-9)13-11(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16)
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n/an/a 4.80E+3n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28917
PNG
(2-mercaptoacetamide, 12g | N-[3-(3-chlorophenyl)-1...)
Show SMILES SCC(=O)Nc1cc(n[nH]1)-c1cccc(Cl)c1
Show InChI InChI=1S/C11H10ClN3OS/c12-8-3-1-2-7(4-8)9-5-10(15-14-9)13-11(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16)
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n/an/a 5.60E+3n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28911
PNG
(2-mercaptoacetamide, 12i | N-[3-(4-bromophenyl)-1H...)
Show SMILES SCC(=O)Nc1cc(n[nH]1)-c1ccc(Br)cc1
Show InChI InChI=1S/C11H10BrN3OS/c12-8-3-1-7(2-4-8)9-5-10(15-14-9)13-11(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16)
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n/an/a 6.60E+3n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28918
PNG
(2-mercaptoacetamide, 12f | 2-sulfanyl-N-{3-[2-(tri...)
Show SMILES FC(F)(F)c1ccccc1-c1cc(NC(=O)CS)[nH]n1
Show InChI InChI=1S/C12H10F3N3OS/c13-12(14,15)8-4-2-1-3-7(8)9-5-10(18-17-9)16-11(19)6-20/h1-5,20H,6H2,(H2,16,17,18,19)
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n/an/a 7.20E+3n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
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