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PubMed code 8097539

Compile data set for download or QSAR
Found 10 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))
BDBM50002184
PNG
(CHEMBL415330 | H-Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile-A...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C75H127N25O14/c1-7-45(6)61(71(113)96-54(25-17-35-88-75(84)85)72(114)100-36-18-26-58(100)70(112)95-51(22-12-14-32-77)65(107)97-55(37-43(2)3)67(109)92-50(62(79)104)21-11-13-31-76)99-66(108)53(24-16-34-87-74(82)83)93-64(106)52(23-15-33-86-73(80)81)94-68(110)56(38-44(4)5)98-69(111)57(40-46-19-9-8-10-20-46)91-60(103)42-89-59(102)41-90-63(105)49(78)39-47-27-29-48(101)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,101H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H2,79,104)(H,89,102)(H,90,105)(H,91,103)(H,92,109)(H,93,106)(H,94,110)(H,95,112)(H,96,113)(H,97,107)(H,98,111)(H,99,108)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards kappa opioid receptor in guinea pig cerebellar membrane using [3H]-bremazocine


J Med Chem 36: 1100-3 (1993)


Article DOI: 10.1021/jm00060a018
BindingDB Entry DOI: 10.7270/Q2639NS3
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50002184
PNG
(CHEMBL415330 | H-Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile-A...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C75H127N25O14/c1-7-45(6)61(71(113)96-54(25-17-35-88-75(84)85)72(114)100-36-18-26-58(100)70(112)95-51(22-12-14-32-77)65(107)97-55(37-43(2)3)67(109)92-50(62(79)104)21-11-13-31-76)99-66(108)53(24-16-34-87-74(82)83)93-64(106)52(23-15-33-86-73(80)81)94-68(110)56(38-44(4)5)98-69(111)57(40-46-19-9-8-10-20-46)91-60(103)42-89-59(102)41-90-63(105)49(78)39-47-27-29-48(101)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,101H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H2,79,104)(H,89,102)(H,90,105)(H,91,103)(H,92,109)(H,93,106)(H,94,110)(H,95,112)(H,96,113)(H,97,107)(H,98,111)(H,99,108)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
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0.190n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards mu-opioid receptor in rat forebrain membrane using [3H]-DAMGO


J Med Chem 36: 1100-3 (1993)


Article DOI: 10.1021/jm00060a018
BindingDB Entry DOI: 10.7270/Q2639NS3
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50002184
PNG
(CHEMBL415330 | H-Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile-A...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C75H127N25O14/c1-7-45(6)61(71(113)96-54(25-17-35-88-75(84)85)72(114)100-36-18-26-58(100)70(112)95-51(22-12-14-32-77)65(107)97-55(37-43(2)3)67(109)92-50(62(79)104)21-11-13-31-76)99-66(108)53(24-16-34-87-74(82)83)93-64(106)52(23-15-33-86-73(80)81)94-68(110)56(38-44(4)5)98-69(111)57(40-46-19-9-8-10-20-46)91-60(103)42-89-59(102)41-90-63(105)49(78)39-47-27-29-48(101)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,101H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H2,79,104)(H,89,102)(H,90,105)(H,91,103)(H,92,109)(H,93,106)(H,94,110)(H,95,112)(H,96,113)(H,97,107)(H,98,111)(H,99,108)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards delta-opioid receptor in rat forebrain membrane using [3H]-DPDPE


J Med Chem 36: 1100-3 (1993)


Article DOI: 10.1021/jm00060a018
BindingDB Entry DOI: 10.7270/Q2639NS3
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50040187
PNG
(CHEMBL404976 | Tyr-Aib-Gly-Phe-Leu-Arg-Arg-Ile-Arg...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C77H131N25O14/c1-9-46(6)61(71(114)97-55(27-19-37-90-76(86)87)72(115)102-38-20-28-59(102)70(113)96-52(24-14-16-34-79)65(108)98-56(39-44(2)3)67(110)93-51(62(81)105)23-13-15-33-78)100-66(109)54(26-18-36-89-75(84)85)94-64(107)53(25-17-35-88-74(82)83)95-68(111)57(40-45(4)5)99-69(112)58(42-47-21-11-10-12-22-47)92-60(104)43-91-73(116)77(7,8)101-63(106)50(80)41-48-29-31-49(103)32-30-48/h10-12,21-22,29-32,44-46,50-59,61,103H,9,13-20,23-28,33-43,78-80H2,1-8H3,(H2,81,105)(H,91,116)(H,92,104)(H,93,110)(H,94,107)(H,95,111)(H,96,113)(H,97,114)(H,98,108)(H,99,112)(H,100,109)(H,101,106)(H4,82,83,88)(H4,84,85,89)(H4,86,87,90)/t46-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-/m0/s1
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10n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards mu-opioid receptor in rat forebrain membrane using [3H]-DAMGO


J Med Chem 36: 1100-3 (1993)


Article DOI: 10.1021/jm00060a018
BindingDB Entry DOI: 10.7270/Q2639NS3
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50040188
PNG
((cis)Tyr-1-Amino-CycloHexylcarbonyl-Phe-Leu-Arg-Ar...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCC(CC1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C78H132N24O13/c1-7-47(6)63(74(114)97-58(25-17-39-91-78(87)88)75(115)102-40-18-26-62(102)73(113)96-55(22-12-14-36-80)68(108)99-59(41-45(2)3)70(110)93-54(64(82)104)21-11-13-35-79)101-69(109)57(24-16-38-90-77(85)86)94-67(107)56(23-15-37-89-76(83)84)95-71(111)60(42-46(4)5)100-72(112)61(44-48-19-9-8-10-20-48)98-65(105)50-29-31-51(32-30-50)92-66(106)53(81)43-49-27-33-52(103)34-28-49/h8-10,19-20,27-28,33-34,45-47,50-51,53-63,103H,7,11-18,21-26,29-32,35-44,79-81H2,1-6H3,(H2,82,104)(H,92,106)(H,93,110)(H,94,107)(H,95,111)(H,96,113)(H,97,114)(H,98,105)(H,99,108)(H,100,112)(H,101,109)(H4,83,84,89)(H4,85,86,90)(H4,87,88,91)/t47-,50?,51?,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
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13n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards kappa opioid receptor in guinea pig cerebellar membrane using [3H]-bremazocine


J Med Chem 36: 1100-3 (1993)


Article DOI: 10.1021/jm00060a018
BindingDB Entry DOI: 10.7270/Q2639NS3
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50040188
PNG
((cis)Tyr-1-Amino-CycloHexylcarbonyl-Phe-Leu-Arg-Ar...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCC(CC1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C78H132N24O13/c1-7-47(6)63(74(114)97-58(25-17-39-91-78(87)88)75(115)102-40-18-26-62(102)73(113)96-55(22-12-14-36-80)68(108)99-59(41-45(2)3)70(110)93-54(64(82)104)21-11-13-35-79)101-69(109)57(24-16-38-90-77(85)86)94-67(107)56(23-15-37-89-76(83)84)95-71(111)60(42-46(4)5)100-72(112)61(44-48-19-9-8-10-20-48)98-65(105)50-29-31-51(32-30-50)92-66(106)53(81)43-49-27-33-52(103)34-28-49/h8-10,19-20,27-28,33-34,45-47,50-51,53-63,103H,7,11-18,21-26,29-32,35-44,79-81H2,1-6H3,(H2,82,104)(H,92,106)(H,93,110)(H,94,107)(H,95,111)(H,96,113)(H,97,114)(H,98,105)(H,99,108)(H,100,112)(H,101,109)(H4,83,84,89)(H4,85,86,90)(H4,87,88,91)/t47-,50?,51?,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
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13n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards kappa opioid receptor in guinea pig cerebellar membrane using [3H]-bremazocine


J Med Chem 36: 1100-3 (1993)


Article DOI: 10.1021/jm00060a018
BindingDB Entry DOI: 10.7270/Q2639NS3
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50040187
PNG
(CHEMBL404976 | Tyr-Aib-Gly-Phe-Leu-Arg-Arg-Ile-Arg...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C77H131N25O14/c1-9-46(6)61(71(114)97-55(27-19-37-90-76(86)87)72(115)102-38-20-28-59(102)70(113)96-52(24-14-16-34-79)65(108)98-56(39-44(2)3)67(110)93-51(62(81)105)23-13-15-33-78)100-66(109)54(26-18-36-89-75(84)85)94-64(107)53(25-17-35-88-74(82)83)95-68(111)57(40-45(4)5)99-69(112)58(42-47-21-11-10-12-22-47)92-60(104)43-91-73(116)77(7,8)101-63(106)50(80)41-48-29-31-49(103)32-30-48/h10-12,21-22,29-32,44-46,50-59,61,103H,9,13-20,23-28,33-43,78-80H2,1-8H3,(H2,81,105)(H,91,116)(H,92,104)(H,93,110)(H,94,107)(H,95,111)(H,96,113)(H,97,114)(H,98,108)(H,99,112)(H,100,109)(H,101,106)(H4,82,83,88)(H4,84,85,89)(H4,86,87,90)/t46-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-/m0/s1
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50n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards kappa opioid receptor in guinea pig cerebellar membrane using [3H]-bremazocine


J Med Chem 36: 1100-3 (1993)


Article DOI: 10.1021/jm00060a018
BindingDB Entry DOI: 10.7270/Q2639NS3
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50040188
PNG
((cis)Tyr-1-Amino-CycloHexylcarbonyl-Phe-Leu-Arg-Ar...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCC(CC1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C78H132N24O13/c1-7-47(6)63(74(114)97-58(25-17-39-91-78(87)88)75(115)102-40-18-26-62(102)73(113)96-55(22-12-14-36-80)68(108)99-59(41-45(2)3)70(110)93-54(64(82)104)21-11-13-35-79)101-69(109)57(24-16-38-90-77(85)86)94-67(107)56(23-15-37-89-76(83)84)95-71(111)60(42-46(4)5)100-72(112)61(44-48-19-9-8-10-20-48)98-65(105)50-29-31-51(32-30-50)92-66(106)53(81)43-49-27-33-52(103)34-28-49/h8-10,19-20,27-28,33-34,45-47,50-51,53-63,103H,7,11-18,21-26,29-32,35-44,79-81H2,1-6H3,(H2,82,104)(H,92,106)(H,93,110)(H,94,107)(H,95,111)(H,96,113)(H,97,114)(H,98,105)(H,99,108)(H,100,112)(H,101,109)(H4,83,84,89)(H4,85,86,90)(H4,87,88,91)/t47-,50?,51?,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
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275n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards mu-opioid receptor in rat forebrain membrane using [3H]-DAMGO


J Med Chem 36: 1100-3 (1993)


Article DOI: 10.1021/jm00060a018
BindingDB Entry DOI: 10.7270/Q2639NS3
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50040188
PNG
((cis)Tyr-1-Amino-CycloHexylcarbonyl-Phe-Leu-Arg-Ar...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCC(CC1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C78H132N24O13/c1-7-47(6)63(74(114)97-58(25-17-39-91-78(87)88)75(115)102-40-18-26-62(102)73(113)96-55(22-12-14-36-80)68(108)99-59(41-45(2)3)70(110)93-54(64(82)104)21-11-13-35-79)101-69(109)57(24-16-38-90-77(85)86)94-67(107)56(23-15-37-89-76(83)84)95-71(111)60(42-46(4)5)100-72(112)61(44-48-19-9-8-10-20-48)98-65(105)50-29-31-51(32-30-50)92-66(106)53(81)43-49-27-33-52(103)34-28-49/h8-10,19-20,27-28,33-34,45-47,50-51,53-63,103H,7,11-18,21-26,29-32,35-44,79-81H2,1-6H3,(H2,82,104)(H,92,106)(H,93,110)(H,94,107)(H,95,111)(H,96,113)(H,97,114)(H,98,105)(H,99,108)(H,100,112)(H,101,109)(H4,83,84,89)(H4,85,86,90)(H4,87,88,91)/t47-,50?,51?,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
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Article
PubMed
1.91E+3n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards delta-opioid receptor in rat forebrain membrane using [3H]-DPDPE


J Med Chem 36: 1100-3 (1993)


Article DOI: 10.1021/jm00060a018
BindingDB Entry DOI: 10.7270/Q2639NS3
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50040188
PNG
((cis)Tyr-1-Amino-CycloHexylcarbonyl-Phe-Leu-Arg-Ar...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCC(CC1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C78H132N24O13/c1-7-47(6)63(74(114)97-58(25-17-39-91-78(87)88)75(115)102-40-18-26-62(102)73(113)96-55(22-12-14-36-80)68(108)99-59(41-45(2)3)70(110)93-54(64(82)104)21-11-13-35-79)101-69(109)57(24-16-38-90-77(85)86)94-67(107)56(23-15-37-89-76(83)84)95-71(111)60(42-46(4)5)100-72(112)61(44-48-19-9-8-10-20-48)98-65(105)50-29-31-51(32-30-50)92-66(106)53(81)43-49-27-33-52(103)34-28-49/h8-10,19-20,27-28,33-34,45-47,50-51,53-63,103H,7,11-18,21-26,29-32,35-44,79-81H2,1-6H3,(H2,82,104)(H,92,106)(H,93,110)(H,94,107)(H,95,111)(H,96,113)(H,97,114)(H,98,105)(H,99,108)(H,100,112)(H,101,109)(H4,83,84,89)(H4,85,86,90)(H4,87,88,91)/t47-,50?,51?,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
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Article
PubMed
1.91E+3n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards delta-opioid receptor in rat forebrain membrane using [3H]-DPDPE


J Med Chem 36: 1100-3 (1993)


Article DOI: 10.1021/jm00060a018
BindingDB Entry DOI: 10.7270/Q2639NS3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%