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PubMed code 15993589

Compile data set for download or QSAR
Found 22 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))
BDBM50169772
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-methoxymeth...)
Show SMILES COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)C2C1=O)c1ccoc1
Show InChI InChI=1S/C23H30O8/c1-22-7-5-14-21(26)31-17(13-6-8-29-11-13)10-23(14,2)19(22)18(24)16(30-12-27-3)9-15(22)20(25)28-4/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19?,22-,23-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169777
PNG
((3S,4aR,6S,8R,8aR,10aR)-6-Acetoxy-3-furan-3-yl-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
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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1.30n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169772
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-methoxymeth...)
Show SMILES COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)C2C1=O)c1ccoc1
Show InChI InChI=1S/C23H30O8/c1-22-7-5-14-21(26)31-17(13-6-8-29-11-13)10-23(14,2)19(22)18(24)16(30-12-27-3)9-15(22)20(25)28-4/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19?,22-,23-/m0/s1
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30n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169775
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-hydroxy-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17?,20-,21-/m0/s1
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43n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169777
PNG
((3S,4aR,6S,8R,8aR,10aR)-6-Acetoxy-3-furan-3-yl-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
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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77n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169775
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-hydroxy-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17?,20-,21-/m0/s1
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111n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169775
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-hydroxy-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17?,20-,21-/m0/s1
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111n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169780
PNG
((3S,4aR,6S,8R,8aR,10aR)-6-Cyclopropanecarbonyloxy-...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)C2CC2)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C25H30O8/c1-24-8-6-15-23(29)33-18(14-7-9-31-12-14)11-25(15,2)20(24)19(26)17(10-16(24)22(28)30-3)32-21(27)13-4-5-13/h7,9,12-13,15-18,20H,4-6,8,10-11H2,1-3H3/t15-,16-,17-,18-,20?,24-,25-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169779
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-4a,8a-dimethy...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)C(F)(F)F)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C23H25F3O8/c1-21-6-4-12-19(29)33-15(11-5-7-32-10-11)9-22(12,2)17(21)16(27)14(8-13(21)18(28)31-3)34-20(30)23(24,25)26/h5,7,10,12-15,17H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17?,21-,22-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169776
PNG
((3S,4aS,8aR,10aR)-3-Furan-3-yl-4a,8a-dimethyl-1,6-...)
Show SMILES COC(=O)C1=CC(=O)C=C2[C@@]3(C)C[C@H](OC(=O)[C@@H]3CC[C@@]12C)c1ccoc1 |t:4,8|
Show InChI InChI=1S/C21H22O6/c1-20-6-4-14-19(24)27-16(12-5-7-26-11-12)10-21(14,2)17(20)9-13(22)8-15(20)18(23)25-3/h5,7-9,11,14,16H,4,6,10H2,1-3H3/t14-,16-,20-,21-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169778
PNG
((3S,4aR,6S,8R,8aR,10aR)-6-(3-Fluoro-benzoyloxy)-3-...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc(F)c2)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C28H29FO8/c1-27-9-7-18-26(33)37-21(16-8-10-35-14-16)13-28(18,2)23(27)22(30)20(12-19(27)25(32)34-3)36-24(31)15-5-4-6-17(29)11-15/h4-6,8,10-11,14,18-21,23H,7,9,12-13H2,1-3H3/t18-,19-,20-,21-,23?,27-,28-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169779
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-4a,8a-dimethy...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)C(F)(F)F)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C23H25F3O8/c1-21-6-4-12-19(29)33-15(11-5-7-32-10-11)9-22(12,2)17(21)16(27)14(8-13(21)18(28)31-3)34-20(30)23(24,25)26/h5,7,10,12-15,17H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17?,21-,22-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169773
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-4a,8a-dimethy...)
Show SMILES CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)C2C1=O)c1ccoc1
Show InChI InChI=1S/C24H30O8/c1-5-18(25)31-16-10-15(21(27)29-4)23(2)8-6-14-22(28)32-17(13-7-9-30-12-13)11-24(14,3)20(23)19(16)26/h7,9,12,14-17,20H,5-6,8,10-11H2,1-4H3/t14-,15-,16-,17-,20?,23-,24-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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n/an/an/an/a 4.5n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Activation of human k-opioid receptor as increased [35S]GTPcS binding


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169775
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-hydroxy-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17?,20-,21-/m0/s1
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n/an/an/an/a 492n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Activation of human k-opioid receptor as increased [35S]GTPcS binding


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169772
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-methoxymeth...)
Show SMILES COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)C2C1=O)c1ccoc1
Show InChI InChI=1S/C23H30O8/c1-22-7-5-14-21(26)31-17(13-6-8-29-11-13)10-23(14,2)19(22)18(24)16(30-12-27-3)9-15(22)20(25)28-4/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19?,22-,23-/m0/s1
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PubMed
n/an/an/an/a 92n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Activation of human k-opioid receptor as increased [35S]GTPcS binding


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169777
PNG
((3S,4aR,6S,8R,8aR,10aR)-6-Acetoxy-3-furan-3-yl-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
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 307n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Activation of human k-opioid receptor as increased [35S]GTPcS binding


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169775
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-hydroxy-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17?,20-,21-/m0/s1
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n/an/an/an/a 193n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Activation of human k-opioid receptor as increased [35S]GTPcS binding


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169772
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-methoxymeth...)
Show SMILES COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)C2C1=O)c1ccoc1
Show InChI InChI=1S/C23H30O8/c1-22-7-5-14-21(26)31-17(13-6-8-29-11-13)10-23(14,2)19(22)18(24)16(30-12-27-3)9-15(22)20(25)28-4/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19?,22-,23-/m0/s1
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n/an/an/an/a 0.600n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Activation of human k-opioid receptor as increased [35S]GTPcS binding


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169777
PNG
((3S,4aR,6S,8R,8aR,10aR)-6-Acetoxy-3-furan-3-yl-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
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 4.5n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Activation of human k-opioid receptor as increased [35S]GTPcS binding


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50169775
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-hydroxy-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17?,20-,21-/m0/s1
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n/an/an/an/a 492n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Activation of human k-opioid receptor as increased [35S]GTPcS binding


Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%