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PubMed code 21338114

Compile data set for download or QSAR
Found 27 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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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PubMed
7.40n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50343253
PNG
(CHEMBL1773748 | Dimethyl 5-((2S,4aR,6aR,7R,9S,10aS...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C1=CC2OC1C(C(=O)OC)=C2C(=O)OC |r,c:39,t:29,TLB:32:31:26.27:29,THB:37:36:26.27:29,22:26:29:36.31|
Show InChI InChI=1S/C29H34O12/c1-12(30)39-17-10-15(24(32)36-4)28(2)8-7-14-25(33)41-18(11-29(14,3)23(28)21(17)31)13-9-16-19(26(34)37-5)20(22(13)40-16)27(35)38-6/h9,14-18,22-23H,7-8,10-11H2,1-6H3/t14-,15-,16?,17-,18-,22?,23-,28-,29-/m0/s1
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60n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50343252
PNG
(CHEMBL1773747 | Diethyl 5-((2S,4aR,6aR,7R,9S,10aS,...)
Show SMILES CCOC(=O)C1=C(C2OC1C=C2[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@H]23)C(=O)OC)C(=O)O1)C(=O)OCC |r,c:11,t:5,TLB:3:5:11.10:8,12:11:8:5.6,THB:38:6:11.10:8|
Show InChI InChI=1S/C31H38O12/c1-7-39-28(36)21-18-11-15(24(42-18)22(21)29(37)40-8-2)20-13-31(5)16(27(35)43-20)9-10-30(4)17(26(34)38-6)12-19(41-14(3)32)23(33)25(30)31/h11,16-20,24-25H,7-10,12-13H2,1-6H3/t16-,17-,18?,19-,20-,24?,25-,30-,31-/m0/s1
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120n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50343257
PNG
(CHEMBL1773752 | Diethyl 4-((2S,4aR,6aR,7R,9S,10aS,...)
Show SMILES CCOC(=O)c1ccc(cc1C(=O)OCC)[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@H]23)C(=O)OC)C(=O)O1 |r|
Show InChI InChI=1S/C31H38O11/c1-7-39-26(34)18-10-9-17(13-19(18)27(35)40-8-2)23-15-31(5)20(29(37)42-23)11-12-30(4)21(28(36)38-6)14-22(41-16(3)32)24(33)25(30)31/h9-10,13,20-23,25H,7-8,11-12,14-15H2,1-6H3/t20-,21-,22-,23-,25-,30-,31-/m0/s1
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228n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50343250
PNG
(CHEMBL1773753 | Dimethyl 4-((2S,4aR,6aR,7R,9S,10aS...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccc(C(=O)OC)c(c1)C(=O)OC |r|
Show InChI InChI=1S/C29H34O11/c1-14(30)39-20-12-19(26(34)38-6)28(2)10-9-18-27(35)40-21(13-29(18,3)23(28)22(20)31)15-7-8-16(24(32)36-4)17(11-15)25(33)37-5/h7-8,11,18-21,23H,9-10,12-13H2,1-6H3/t18-,19-,20-,21-,23-,28-,29-/m0/s1
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286n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50343256
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-Methyl 9-acetoxy-2-(8...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C1=CC2OC1C1C2C2OC1(C)c1c2c2ccccc2c(=O)c2ccccc12 |r,t:29,TLB:22:26:29:31.32,30:31:34:37.38,33:32:27.26:29,52:37:31.32:34,THB:39:38:31.32:34|
Show InChI InChI=1S/C43H42O10/c1-19(44)50-28-17-26(39(47)49-5)41(2)15-14-25-40(48)52-29(18-42(25,3)38(41)35(28)46)24-16-27-31-33(36(24)51-27)43(4)32-21-11-7-9-13-23(21)34(45)22-12-8-6-10-20(22)30(32)37(31)53-43/h6-13,16,25-29,31,33,36-38H,14-15,17-18H2,1-5H3/t25-,26-,27?,28-,29-,31?,33?,36?,37?,38-,41-,42-,43?/m0/s1
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290n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50343254
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-Methyl 9-acetoxy-2-(7...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C1=CC2OC1c1ccccc21 |r,t:29,TLB:32:31:26.27:29,THB:35:36:26.27:29,22:26:29:36.31|
Show InChI InChI=1S/C29H32O8/c1-14(30)35-21-12-19(26(32)34-4)28(2)10-9-18-27(33)37-22(13-29(18,3)25(28)23(21)31)17-11-20-15-7-5-6-8-16(15)24(17)36-20/h5-8,11,18-22,24-25H,9-10,12-13H2,1-4H3/t18-,19-,20?,21-,22-,24?,25-,28-,29-/m0/s1
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790n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50343256
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-Methyl 9-acetoxy-2-(8...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C1=CC2OC1C1C2C2OC1(C)c1c2c2ccccc2c(=O)c2ccccc12 |r,t:29,TLB:22:26:29:31.32,30:31:34:37.38,33:32:27.26:29,52:37:31.32:34,THB:39:38:31.32:34|
Show InChI InChI=1S/C43H42O10/c1-19(44)50-28-17-26(39(47)49-5)41(2)15-14-25-40(48)52-29(18-42(25,3)38(41)35(28)46)24-16-27-31-33(36(24)51-27)43(4)32-21-11-7-9-13-23(21)34(45)22-12-8-6-10-20(22)30(32)37(31)53-43/h6-13,16,25-29,31,33,36-38H,14-15,17-18H2,1-5H3/t25-,26-,27?,28-,29-,31?,33?,36?,37?,38-,41-,42-,43?/m0/s1
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>1.70E+3n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50343252
PNG
(CHEMBL1773747 | Diethyl 5-((2S,4aR,6aR,7R,9S,10aS,...)
Show SMILES CCOC(=O)C1=C(C2OC1C=C2[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@H]23)C(=O)OC)C(=O)O1)C(=O)OCC |r,c:11,t:5,TLB:3:5:11.10:8,12:11:8:5.6,THB:38:6:11.10:8|
Show InChI InChI=1S/C31H38O12/c1-7-39-28(36)21-18-11-15(24(42-18)22(21)29(37)40-8-2)20-13-31(5)16(27(35)43-20)9-10-30(4)17(26(34)38-6)12-19(41-14(3)32)23(33)25(30)31/h11,16-20,24-25H,7-10,12-13H2,1-6H3/t16-,17-,18?,19-,20-,24?,25-,30-,31-/m0/s1
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2.26E+3n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from delta opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50343254
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-Methyl 9-acetoxy-2-(7...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C1=CC2OC1c1ccccc21 |r,t:29,TLB:32:31:26.27:29,THB:35:36:26.27:29,22:26:29:36.31|
Show InChI InChI=1S/C29H32O8/c1-14(30)35-21-12-19(26(32)34-4)28(2)10-9-18-27(33)37-22(13-29(18,3)25(28)23(21)31)17-11-20-15-7-5-6-8-16(15)24(17)36-20/h5-8,11,18-22,24-25H,9-10,12-13H2,1-4H3/t18-,19-,20?,21-,22-,24?,25-,28-,29-/m0/s1
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>2.50E+3n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50343255
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-Methyl 9-acetoxy-2-(8...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C1=CC2OC1C1C3OC(C21)c1c3c2ccccc2c(=O)c2ccccc12 |r,t:29,TLB:22:26:29:31.35,30:31:33:37.36,34:35:27.26:29,51:36:31.35:33,THB:38:37:31.35:33|
Show InChI InChI=1S/C42H40O10/c1-18(43)49-27-16-25(39(46)48-4)41(2)14-13-24-40(47)51-28(17-42(24,3)38(41)34(27)45)23-15-26-31-32(35(23)50-26)37-30-20-10-6-8-12-22(20)33(44)21-11-7-5-9-19(21)29(30)36(31)52-37/h5-12,15,24-28,31-32,35-38H,13-14,16-17H2,1-4H3/t24-,25-,26?,27-,28-,31?,32?,35?,36?,37?,38-,41-,42-/m0/s1
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>2.70E+3n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50343251
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-Methyl 9-acetoxy-6a,1...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C29H32O7/c1-16(30)35-22-14-21(26(32)34-4)28(2)12-11-20-27(33)36-23(15-29(20,3)25(28)24(22)31)19-10-9-17-7-5-6-8-18(17)13-19/h5-10,13,20-23,25H,11-12,14-15H2,1-4H3/t20-,21-,22-,23-,25-,28-,29-/m0/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50343257
PNG
(CHEMBL1773752 | Diethyl 4-((2S,4aR,6aR,7R,9S,10aS,...)
Show SMILES CCOC(=O)c1ccc(cc1C(=O)OCC)[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@H]23)C(=O)OC)C(=O)O1 |r|
Show InChI InChI=1S/C31H38O11/c1-7-39-26(34)18-10-9-17(13-19(18)27(35)40-8-2)23-15-31(5)20(29(37)42-23)11-12-30(4)21(28(36)38-6)14-22(41-16(3)32)24(33)25(30)31/h9-10,13,20-23,25H,7-8,11-12,14-15H2,1-6H3/t20-,21-,22-,23-,25-,30-,31-/m0/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50343250
PNG
(CHEMBL1773753 | Dimethyl 4-((2S,4aR,6aR,7R,9S,10aS...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccc(C(=O)OC)c(c1)C(=O)OC |r|
Show InChI InChI=1S/C29H34O11/c1-14(30)39-20-12-19(26(34)38-6)28(2)10-9-18-27(35)40-21(13-29(18,3)23(28)22(20)31)15-7-8-16(24(32)36-4)17(11-15)25(33)37-5/h7-8,11,18-21,23H,9-10,12-13H2,1-6H3/t18-,19-,20-,21-,23-,28-,29-/m0/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50343252
PNG
(CHEMBL1773747 | Diethyl 5-((2S,4aR,6aR,7R,9S,10aS,...)
Show SMILES CCOC(=O)C1=C(C2OC1C=C2[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@H]23)C(=O)OC)C(=O)O1)C(=O)OCC |r,c:11,t:5,TLB:3:5:11.10:8,12:11:8:5.6,THB:38:6:11.10:8|
Show InChI InChI=1S/C31H38O12/c1-7-39-28(36)21-18-11-15(24(42-18)22(21)29(37)40-8-2)20-13-31(5)16(27(35)43-20)9-10-30(4)17(26(34)38-6)12-19(41-14(3)32)23(33)25(30)31/h11,16-20,24-25H,7-10,12-13H2,1-6H3/t16-,17-,18?,19-,20-,24?,25-,30-,31-/m0/s1
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>3.20E+3n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50343253
PNG
(CHEMBL1773748 | Dimethyl 5-((2S,4aR,6aR,7R,9S,10aS...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C1=CC2OC1C(C(=O)OC)=C2C(=O)OC |r,c:39,t:29,TLB:32:31:26.27:29,THB:37:36:26.27:29,22:26:29:36.31|
Show InChI InChI=1S/C29H34O12/c1-12(30)39-17-10-15(24(32)36-4)28(2)8-7-14-25(33)41-18(11-29(14,3)23(28)21(17)31)13-9-16-19(26(34)37-5)20(22(13)40-16)27(35)38-6/h9,14-18,22-23H,7-8,10-11H2,1-6H3/t14-,15-,16?,17-,18-,22?,23-,28-,29-/m0/s1
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>4.80E+3n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50343253
PNG
(CHEMBL1773748 | Dimethyl 5-((2S,4aR,6aR,7R,9S,10aS...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C1=CC2OC1C(C(=O)OC)=C2C(=O)OC |r,c:39,t:29,TLB:32:31:26.27:29,THB:37:36:26.27:29,22:26:29:36.31|
Show InChI InChI=1S/C29H34O12/c1-12(30)39-17-10-15(24(32)36-4)28(2)8-7-14-25(33)41-18(11-29(14,3)23(28)21(17)31)13-9-16-19(26(34)37-5)20(22(13)40-16)27(35)38-6/h9,14-18,22-23H,7-8,10-11H2,1-6H3/t14-,15-,16?,17-,18-,22?,23-,28-,29-/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from delta opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50343251
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-Methyl 9-acetoxy-6a,1...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C29H32O7/c1-16(30)35-22-14-21(26(32)34-4)28(2)12-11-20-27(33)36-23(15-29(20,3)25(28)24(22)31)19-10-9-17-7-5-6-8-18(17)13-19/h5-10,13,20-23,25H,11-12,14-15H2,1-4H3/t20-,21-,22-,23-,25-,28-,29-/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from delta opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50343257
PNG
(CHEMBL1773752 | Diethyl 4-((2S,4aR,6aR,7R,9S,10aS,...)
Show SMILES CCOC(=O)c1ccc(cc1C(=O)OCC)[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@H]23)C(=O)OC)C(=O)O1 |r|
Show InChI InChI=1S/C31H38O11/c1-7-39-26(34)18-10-9-17(13-19(18)27(35)40-8-2)23-15-31(5)20(29(37)42-23)11-12-30(4)21(28(36)38-6)14-22(41-16(3)32)24(33)25(30)31/h9-10,13,20-23,25H,7-8,11-12,14-15H2,1-6H3/t20-,21-,22-,23-,25-,30-,31-/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from delta opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50343250
PNG
(CHEMBL1773753 | Dimethyl 4-((2S,4aR,6aR,7R,9S,10aS...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccc(C(=O)OC)c(c1)C(=O)OC |r|
Show InChI InChI=1S/C29H34O11/c1-14(30)39-20-12-19(26(34)38-6)28(2)10-9-18-27(35)40-21(13-29(18,3)23(28)22(20)31)15-7-8-16(24(32)36-4)17(11-15)25(33)37-5/h7-8,11,18-21,23H,9-10,12-13H2,1-6H3/t18-,19-,20-,21-,23-,28-,29-/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from delta opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50343256
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-Methyl 9-acetoxy-2-(8...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C1=CC2OC1C1C2C2OC1(C)c1c2c2ccccc2c(=O)c2ccccc12 |r,t:29,TLB:22:26:29:31.32,30:31:34:37.38,33:32:27.26:29,52:37:31.32:34,THB:39:38:31.32:34|
Show InChI InChI=1S/C43H42O10/c1-19(44)50-28-17-26(39(47)49-5)41(2)15-14-25-40(48)52-29(18-42(25,3)38(41)35(28)46)24-16-27-31-33(36(24)51-27)43(4)32-21-11-7-9-13-23(21)34(45)22-12-8-6-10-20(22)30(32)37(31)53-43/h6-13,16,25-29,31,33,36-38H,14-15,17-18H2,1-5H3/t25-,26-,27?,28-,29-,31?,33?,36?,37?,38-,41-,42-,43?/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from delta opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50343255
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-Methyl 9-acetoxy-2-(8...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C1=CC2OC1C1C3OC(C21)c1c3c2ccccc2c(=O)c2ccccc12 |r,t:29,TLB:22:26:29:31.35,30:31:33:37.36,34:35:27.26:29,51:36:31.35:33,THB:38:37:31.35:33|
Show InChI InChI=1S/C42H40O10/c1-18(43)49-27-16-25(39(46)48-4)41(2)14-13-24-40(47)51-28(17-42(24,3)38(41)34(27)45)23-15-26-31-32(35(23)50-26)37-30-20-10-6-8-12-22(20)33(44)21-11-7-5-9-19(21)29(30)36(31)52-37/h5-12,15,24-28,31-32,35-38H,13-14,16-17H2,1-4H3/t24-,25-,26?,27-,28-,31?,32?,35?,36?,37?,38-,41-,42-/m0/s1
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>5.20E+3n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from delta opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50343251
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-Methyl 9-acetoxy-6a,1...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C29H32O7/c1-16(30)35-22-14-21(26(32)34-4)28(2)12-11-20-27(33)36-23(15-29(20,3)25(28)24(22)31)19-10-9-17-7-5-6-8-18(17)13-19/h5-10,13,20-23,25H,11-12,14-15H2,1-4H3/t20-,21-,22-,23-,25-,28-,29-/m0/s1
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>8.00E+3n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50343254
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-Methyl 9-acetoxy-2-(7...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C1=CC2OC1c1ccccc21 |r,t:29,TLB:32:31:26.27:29,THB:35:36:26.27:29,22:26:29:36.31|
Show InChI InChI=1S/C29H32O8/c1-14(30)35-21-12-19(26(32)34-4)28(2)10-9-18-27(33)37-22(13-29(18,3)25(28)23(21)31)17-11-20-15-7-5-6-8-16(15)24(17)36-20/h5-8,11,18-22,24-25H,9-10,12-13H2,1-4H3/t18-,19-,20?,21-,22-,24?,25-,28-,29-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from delta opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from delta opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50343255
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-Methyl 9-acetoxy-2-(8...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C1=CC2OC1C1C3OC(C21)c1c3c2ccccc2c(=O)c2ccccc12 |r,t:29,TLB:22:26:29:31.35,30:31:33:37.36,34:35:27.26:29,51:36:31.35:33,THB:38:37:31.35:33|
Show InChI InChI=1S/C42H40O10/c1-18(43)49-27-16-25(39(46)48-4)41(2)14-13-24-40(47)51-28(17-42(24,3)38(41)34(27)45)23-15-26-31-32(35(23)50-26)37-30-20-10-6-8-12-22(20)33(44)21-11-7-5-9-19(21)29(30)36(31)52-37/h5-12,15,24-28,31-32,35-38H,13-14,16-17H2,1-4H3/t24-,25-,26?,27-,28-,31?,32?,35?,36?,37?,38-,41-,42-/m0/s1
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>1.30E+4n/an/an/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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n/an/an/an/a 2.86E+3n/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding


J Nat Prod 74: 718-26 (2011)


Article DOI: 10.1021/np1007872
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%