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Articleid 50029290

Compile data set for download or QSAR
Found 16 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-type opioid receptor


(Rattus norvegicus (rat))		BDBM50016867
PNG
((S)-6-Amino-2-((S)-2-{(R)-2-[(S)-2-amino-3-(4-hydr...)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C30H45N9O5/c31-15-5-4-9-23(26(33)41)37-29(44)25(18-19-7-2-1-3-8-19)39-28(43)24(10-6-16-36-30(34)35)38-27(42)22(32)17-20-11-13-21(40)14-12-20/h1-3,7-8,11-14,22-25,40H,4-6,9-10,15-18,31-32H2,(H2,33,41)(H,37,44)(H,38,42)(H,39,43)(H4,34,35,36)/t22-,23-,24+,25-/m0/s1
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Article
 0.380n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against mu-opioid receptor by using [3H]-DAGO as radioligand in rat brain

Bioorg Med Chem Lett 4: 2049-2054 (1994)


Article DOI: 10.1016/S0960-894X(01)80561-8
BindingDB Entry DOI: 10.7270/Q2MK6CV3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50283041
PNG
((R)-2-{2-[2-Amino-4-(2-{(S)-guanidino-1-(S)-2-[(R)...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C52H71N15O9/c53-37(27-33-15-19-35(68)20-16-33)45(71)64-40(13-7-24-61-51(56)57)48(74)66-42(29-31-9-3-1-4-10-31)47(73)60-26-23-39(44(55)70)63-50(76)43(30-32-11-5-2-6-12-32)67-49(75)41(14-8-25-62-52(58)59)65-46(72)38(54)28-34-17-21-36(69)22-18-34/h1-6,9-12,15-22,37-43,68-69H,7-8,13-14,23-30,53-54H2,(H2,55,70)(H,60,73)(H,63,76)(H,64,71)(H,65,72)(H,66,74)(H,67,75)(H4,56,57,61)(H4,58,59,62)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
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 0.510n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against mu-opioid receptor by using [3H]-DAGO as radioligand in rat brain

Bioorg Med Chem Lett 4: 2049-2054 (1994)


Article DOI: 10.1016/S0960-894X(01)80561-8
BindingDB Entry DOI: 10.7270/Q2MK6CV3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50283037
PNG
(CHEMBL291609 | [(S)-5-((S)-2-{(R)-2-[(S)-2-Amino-3...)
Show SMILES C[N+](C)(C)CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C33H51N9O5/c1-42(2,3)19-8-7-12-26(29(35)44)39-32(47)28(21-22-10-5-4-6-11-22)41-31(46)27(13-9-18-38-33(36)37)40-30(45)25(34)20-23-14-16-24(43)17-15-23/h4-6,10-11,14-17,25-28H,7-9,12-13,18-21,34H2,1-3H3,(H9-,35,36,37,38,39,40,41,43,44,45,46,47)/p+1/t25-,26-,27+,28-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against mu-opioid receptor by using [3H]-DAGO as radioligand in rat brain

Bioorg Med Chem Lett 4: 2049-2054 (1994)


Article DOI: 10.1016/S0960-894X(01)80561-8
BindingDB Entry DOI: 10.7270/Q2MK6CV3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50283039
PNG
(CHEMBL424228 | [(S)-4-((S)-2-{(R)-2-[(S)-2-Amino-3...)
Show SMILES C[N+](C)(C)CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C32H49N9O5/c1-41(2,3)18-8-12-25(28(34)43)38-31(46)27(20-21-9-5-4-6-10-21)40-30(45)26(11-7-17-37-32(35)36)39-29(44)24(33)19-22-13-15-23(42)16-14-22/h4-6,9-10,13-16,24-27H,7-8,11-12,17-20,33H2,1-3H3,(H9-,34,35,36,37,38,39,40,42,43,44,45,46)/p+1/t24-,25-,26+,27-/m0/s1
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 2.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against mu-opioid receptor by using [3H]-DAGO as radioligand in rat brain

Bioorg Med Chem Lett 4: 2049-2054 (1994)


Article DOI: 10.1016/S0960-894X(01)80561-8
BindingDB Entry DOI: 10.7270/Q2MK6CV3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50283036
PNG
(CHEMBL294785 | [(S)-3-((S)-2-{(S)-2-[(S)-2-Amino-3...)
Show SMILES C[N+](C)(C)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C31H47N9O5/c1-40(2,3)17-15-24(27(33)42)37-30(45)26(19-20-8-5-4-6-9-20)39-29(44)25(10-7-16-36-31(34)35)38-28(43)23(32)18-21-11-13-22(41)14-12-21/h4-6,8-9,11-14,23-26H,7,10,15-19,32H2,1-3H3,(H9-,33,34,35,36,37,38,39,41,42,43,44,45)/p+1/t23-,24-,25-,26-/m0/s1
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 7.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against mu-opioid receptor by using [3H]-DAGO as radioligand in rat brain

Bioorg Med Chem Lett 4: 2049-2054 (1994)


Article DOI: 10.1016/S0960-894X(01)80561-8
BindingDB Entry DOI: 10.7270/Q2MK6CV3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50283040
PNG
(CHEMBL65926 | [(S)-1-{(R)-1-[(S)-1-((S)-5-Amino-1-...)
Show SMILES C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C33H51N9O5/c1-42(2,3)28(21-23-14-16-24(43)17-15-23)32(47)40-26(13-9-19-38-33(36)37)30(45)41-27(20-22-10-5-4-6-11-22)31(46)39-25(29(35)44)12-7-8-18-34/h4-6,10-11,14-17,25-28H,7-9,12-13,18-21,34H2,1-3H3,(H9-,35,36,37,38,39,40,41,43,44,45,46,47)/p+1/t25-,26+,27-,28-/m0/s1
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 207n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against mu-opioid receptor by using [3H]-DAGO as radioligand in rat brain

Bioorg Med Chem Lett 4: 2049-2054 (1994)


Article DOI: 10.1016/S0960-894X(01)80561-8
BindingDB Entry DOI: 10.7270/Q2MK6CV3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50283039
PNG
(CHEMBL424228 | [(S)-4-((S)-2-{(R)-2-[(S)-2-Amino-3...)
Show SMILES C[N+](C)(C)CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C32H49N9O5/c1-41(2,3)18-8-12-25(28(34)43)38-31(46)27(20-21-9-5-4-6-10-21)40-30(45)26(11-7-17-37-32(35)36)39-29(44)24(33)19-22-13-15-23(42)16-14-22/h4-6,9-10,13-16,24-27H,7-8,11-12,17-20,33H2,1-3H3,(H9-,34,35,36,37,38,39,40,42,43,44,45,46)/p+1/t24-,25-,26+,27-/m0/s1
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 450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against delta-opioid receptor by using [3H]-DADLE as radioligand in rat brain

Bioorg Med Chem Lett 4: 2049-2054 (1994)


Article DOI: 10.1016/S0960-894X(01)80561-8
BindingDB Entry DOI: 10.7270/Q2MK6CV3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50283041
PNG
((R)-2-{2-[2-Amino-4-(2-{(S)-guanidino-1-(S)-2-[(R)...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C52H71N15O9/c53-37(27-33-15-19-35(68)20-16-33)45(71)64-40(13-7-24-61-51(56)57)48(74)66-42(29-31-9-3-1-4-10-31)47(73)60-26-23-39(44(55)70)63-50(76)43(30-32-11-5-2-6-12-32)67-49(75)41(14-8-25-62-52(58)59)65-46(72)38(54)28-34-17-21-36(69)22-18-34/h1-6,9-12,15-22,37-43,68-69H,7-8,13-14,23-30,53-54H2,(H2,55,70)(H,60,73)(H,63,76)(H,64,71)(H,65,72)(H,66,74)(H,67,75)(H4,56,57,61)(H4,58,59,62)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
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 497n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against delta-opioid receptor by using [3H]-DADLE as radioligand in rat brain

Bioorg Med Chem Lett 4: 2049-2054 (1994)


Article DOI: 10.1016/S0960-894X(01)80561-8
BindingDB Entry DOI: 10.7270/Q2MK6CV3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50283035
PNG
(CHEMBL292487 | [(S)-3-Carbamoyl-3-((S)-2-{(S)-2-[(...)
Show SMILES C[N+](C)(C)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)[N+](C)(C)C)C(N)=O
Show InChI InChI=1S/C34H53N9O5/c1-42(2,3)20-18-26(30(35)45)39-32(47)28(21-23-11-8-7-9-12-23)41-31(46)27(13-10-19-38-34(36)37)40-33(48)29(43(4,5)6)22-24-14-16-25(44)17-15-24/h7-9,11-12,14-17,26-29H,10,13,18-22H2,1-6H3,(H8-2,35,36,37,38,39,40,41,44,45,46,47,48)/p+2/t26-,27-,28-,29-/m0/s1
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 1.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against mu-opioid receptor by using [3H]-DAGO as radioligand in rat brain

Bioorg Med Chem Lett 4: 2049-2054 (1994)


Article DOI: 10.1016/S0960-894X(01)80561-8
BindingDB Entry DOI: 10.7270/Q2MK6CV3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50283038
PNG
(CHEMBL60300 | [(S)-1-{(R)-1-[(S)-1-((S)-4-Amino-1-...)
Show SMILES C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(N)=O
Show InChI InChI=1S/C32H49N9O5/c1-41(2,3)27(20-22-13-15-23(42)16-14-22)31(46)39-25(12-8-18-37-32(35)36)29(44)40-26(19-21-9-5-4-6-10-21)30(45)38-24(28(34)43)11-7-17-33/h4-6,9-10,13-16,24-27H,7-8,11-12,17-20,33H2,1-3H3,(H9-,34,35,36,37,38,39,40,42,43,44,45,46)/p+1/t24-,25+,26-,27-/m0/s1
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 1.92E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against mu-opioid receptor by using [3H]-DAGO as radioligand in rat brain

Bioorg Med Chem Lett 4: 2049-2054 (1994)


Article DOI: 10.1016/S0960-894X(01)80561-8
BindingDB Entry DOI: 10.7270/Q2MK6CV3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50016867
PNG
((S)-6-Amino-2-((S)-2-{(R)-2-[(S)-2-amino-3-(4-hydr...)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C30H45N9O5/c31-15-5-4-9-23(26(33)41)37-29(44)25(18-19-7-2-1-3-8-19)39-28(43)24(10-6-16-36-30(34)35)38-27(42)22(32)17-20-11-13-21(40)14-12-20/h1-3,7-8,11-14,22-25,40H,4-6,9-10,15-18,31-32H2,(H2,33,41)(H,37,44)(H,38,42)(H,39,43)(H4,34,35,36)/t22-,23-,24+,25-/m0/s1
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 2.36E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against delta-opioid receptor by using [3H]-DADLE as radioligand in rat brain

Bioorg Med Chem Lett 4: 2049-2054 (1994)


Article DOI: 10.1016/S0960-894X(01)80561-8
BindingDB Entry DOI: 10.7270/Q2MK6CV3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50283037
PNG
(CHEMBL291609 | [(S)-5-((S)-2-{(R)-2-[(S)-2-Amino-3...)
Show SMILES C[N+](C)(C)CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C33H51N9O5/c1-42(2,3)19-8-7-12-26(29(35)44)39-32(47)28(21-22-10-5-4-6-11-22)41-31(46)27(13-9-18-38-33(36)37)40-30(45)25(34)20-23-14-16-24(43)17-15-23/h4-6,10-11,14-17,25-28H,7-9,12-13,18-21,34H2,1-3H3,(H9-,35,36,37,38,39,40,41,43,44,45,46,47)/p+1/t25-,26-,27+,28-/m0/s1
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 3.55E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against delta-opioid receptor by using [3H]-DADLE as radioligand in rat brain

Bioorg Med Chem Lett 4: 2049-2054 (1994)


Article DOI: 10.1016/S0960-894X(01)80561-8
BindingDB Entry DOI: 10.7270/Q2MK6CV3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50283036
PNG
(CHEMBL294785 | [(S)-3-((S)-2-{(S)-2-[(S)-2-Amino-3...)
Show SMILES C[N+](C)(C)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C31H47N9O5/c1-40(2,3)17-15-24(27(33)42)37-30(45)26(19-20-8-5-4-6-9-20)39-29(44)25(10-7-16-36-31(34)35)38-28(43)23(32)18-21-11-13-22(41)14-12-21/h4-6,8-9,11-14,23-26H,7,10,15-19,32H2,1-3H3,(H9-,33,34,35,36,37,38,39,41,42,43,44,45)/p+1/t23-,24-,25-,26-/m0/s1
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 5.86E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against delta-opioid receptor by using [3H]-DADLE as radioligand in rat brain

Bioorg Med Chem Lett 4: 2049-2054 (1994)


Article DOI: 10.1016/S0960-894X(01)80561-8
BindingDB Entry DOI: 10.7270/Q2MK6CV3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50283035
PNG
(CHEMBL292487 | [(S)-3-Carbamoyl-3-((S)-2-{(S)-2-[(...)
Show SMILES C[N+](C)(C)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)[N+](C)(C)C)C(N)=O
Show InChI InChI=1S/C34H53N9O5/c1-42(2,3)20-18-26(30(35)45)39-32(47)28(21-23-11-8-7-9-12-23)41-31(46)27(13-10-19-38-34(36)37)40-33(48)29(43(4,5)6)22-24-14-16-25(44)17-15-24/h7-9,11-12,14-17,26-29H,10,13,18-22H2,1-6H3,(H8-2,35,36,37,38,39,40,41,44,45,46,47,48)/p+2/t26-,27-,28-,29-/m0/s1
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Article
>1.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against delta-opioid receptor by using [3H]-DADLE as radioligand in rat brain

Bioorg Med Chem Lett 4: 2049-2054 (1994)


Article DOI: 10.1016/S0960-894X(01)80561-8
BindingDB Entry DOI: 10.7270/Q2MK6CV3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50283038
PNG
(CHEMBL60300 | [(S)-1-{(R)-1-[(S)-1-((S)-4-Amino-1-...)
Show SMILES C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(N)=O
Show InChI InChI=1S/C32H49N9O5/c1-41(2,3)27(20-22-13-15-23(42)16-14-22)31(46)39-25(12-8-18-37-32(35)36)29(44)40-26(19-21-9-5-4-6-10-21)30(45)38-24(28(34)43)11-7-17-33/h4-6,9-10,13-16,24-27H,7-8,11-12,17-20,33H2,1-3H3,(H9-,34,35,36,37,38,39,40,42,43,44,45,46)/p+1/t24-,25+,26-,27-/m0/s1
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UniChem

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Article
>1.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against delta-opioid receptor by using [3H]-DADLE as radioligand in rat brain

Bioorg Med Chem Lett 4: 2049-2054 (1994)


Article DOI: 10.1016/S0960-894X(01)80561-8
BindingDB Entry DOI: 10.7270/Q2MK6CV3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50283040
PNG
(CHEMBL65926 | [(S)-1-{(R)-1-[(S)-1-((S)-5-Amino-1-...)
Show SMILES C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C33H51N9O5/c1-42(2,3)28(21-23-14-16-24(43)17-15-23)32(47)40-26(13-9-19-38-33(36)37)30(45)41-27(20-22-10-5-4-6-11-22)31(46)39-25(29(35)44)12-7-8-18-34/h4-6,10-11,14-17,25-28H,7-9,12-13,18-21,34H2,1-3H3,(H9-,35,36,37,38,39,40,41,43,44,45,46,47)/p+1/t25-,26+,27-,28-/m0/s1
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Article
>1.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against delta-opioid receptor by using [3H]-DADLE as radioligand in rat brain

Bioorg Med Chem Lett 4: 2049-2054 (1994)


Article DOI: 10.1016/S0960-894X(01)80561-8
BindingDB Entry DOI: 10.7270/Q2MK6CV3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%