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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50015660   
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 receptor


(Rattus norvegicus (rat))
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
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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4n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by PDSP Ki Database


Assay Description
Inhibition of [3H]-U-69,593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells


J Med Chem 48: 345-8 (2005)


Article DOI: 10.1021/jm049438q
BindingDB Entry DOI: 10.7270/Q2CJ8D0J
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat))
BDBM50159161
PNG
((3S,4aS,4bR,6S,8R,8aR,10aR)-6-Acetoxy-3-furan-3-yl...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1CO[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C23H30O7/c1-13(24)30-17-9-16(21(26)27-4)22(2)7-5-15-12-29-18(14-6-8-28-11-14)10-23(15,3)20(22)19(17)25/h6,8,11,15-18,20H,5,7,9-10,12H2,1-4H3/t15-,16-,17-,18-,20-,22-,23-/m0/s1
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6n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by PDSP Ki Database


Assay Description
Inhibition of [3H]-U-69,593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells


J Med Chem 48: 345-8 (2005)


Article DOI: 10.1021/jm049438q
BindingDB Entry DOI: 10.7270/Q2CJ8D0J
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat))
BDBM50159162
PNG
((3S,4aR,4bS,6S,8R,8aR)-6-Acetoxy-3-furan-3-yl-4a,8...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CCC1=CO[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C23H28O7/c1-13(24)30-17-9-16(21(26)27-4)22(2)7-5-15-12-29-18(14-6-8-28-11-14)10-23(15,3)20(22)19(17)25/h6,8,11-12,16-18,20H,5,7,9-10H2,1-4H3/t16-,17-,18-,20-,22-,23-/m0/s1
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6n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by PDSP Ki Database


Assay Description
Inhibition of [3H]-U-69,593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells


J Med Chem 48: 345-8 (2005)


Article DOI: 10.1021/jm049438q
BindingDB Entry DOI: 10.7270/Q2CJ8D0J
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat))
BDBM50159163
PNG
((3S,4aR,4bS,6R,8R,8aR,10aR)-6-Acetoxy-3-furan-3-yl...)
Show SMILES COC(=O)[C@@H]1C[C@@H](C[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1)OC(C)=O
Show InChI InChI=1S/C23H30O7/c1-13(24)29-15-9-17(20(25)27-4)22(2)7-5-16-21(26)30-18(14-6-8-28-12-14)11-23(16,3)19(22)10-15/h6,8,12,15-19H,5,7,9-11H2,1-4H3/t15-,16-,17-,18-,19-,22-,23-/m0/s1
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18n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by PDSP Ki Database


Assay Description
Inhibition of [3H]-U-69,593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells


J Med Chem 48: 345-8 (2005)


Article DOI: 10.1021/jm049438q
BindingDB Entry DOI: 10.7270/Q2CJ8D0J
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat))
BDBM50159172
PNG
((3S,4aR,4bS,6S,8R,8aR,10aR)-6-Formyloxy-3-furan-3-...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C22H26O8/c1-21-6-4-13-20(26)30-16(12-5-7-28-10-12)9-22(13,2)18(21)17(24)15(29-11-23)8-14(21)19(25)27-3/h5,7,10-11,13-16,18H,4,6,8-9H2,1-3H3/t13-,14-,15-,16-,18-,21-,22-/m0/s1
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18n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by PDSP Ki Database


Assay Description
Inhibition of [3H]-U-69,593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells


J Med Chem 48: 345-8 (2005)


Article DOI: 10.1021/jm049438q
BindingDB Entry DOI: 10.7270/Q2CJ8D0J
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat))
BDBM50159173
PNG
((3S,4aS,4bR,6S,8R,8aR,10aR)-6-Acetoxy-3-furan-3-yl...)
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
Show InChI InChI=1S/C23H30O8/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/h6,8,11,14-17,19,21,27H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,21?,22-,23-/m0/s1
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59n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by PDSP Ki Database


Assay Description
Inhibition of [3H]-U-69,593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells


J Med Chem 48: 345-8 (2005)


Article DOI: 10.1021/jm049438q
BindingDB Entry DOI: 10.7270/Q2CJ8D0J
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat))
BDBM50159168
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)C1CCOC1
Show InChI InChI=1S/C23H32O8/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/h13-17,19H,5-11H2,1-4H3/t13?,14-,15-,16-,17-,19-,22-,23-/m0/s1
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156n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by PDSP Ki Database


Assay Description
Inhibition of [3H]-U-69,593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells


J Med Chem 48: 345-8 (2005)


Article DOI: 10.1021/jm049438q
BindingDB Entry DOI: 10.7270/Q2CJ8D0J
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat))
BDBM50159169
PNG
((3S,4aR,4bS,6S,8R,8aR,10aS)-6-Acetoxy-3-furan-3-yl...)
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
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+/m1/s1
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163n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by PDSP Ki Database


Assay Description
Inhibition of [3H]-U-69,593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells


J Med Chem 48: 345-8 (2005)


Article DOI: 10.1021/jm049438q
BindingDB Entry DOI: 10.7270/Q2CJ8D0J
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat))
BDBM50159170
PNG
((2S,4aR,6aS,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-(hyd...)
Show SMILES CC(=O)O[C@H]1C[C@@H](CO)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C22H28O7/c1-12(24)28-16-8-14(10-23)21(2)6-4-15-20(26)29-17(13-5-7-27-11-13)9-22(15,3)19(21)18(16)25/h5,7,11,14-17,19,23H,4,6,8-10H2,1-3H3/t14-,15-,16-,17-,19-,21-,22-/m0/s1
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347n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by PDSP Ki Database


Assay Description
Inhibition of [3H]-U-69,593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells


J Med Chem 48: 345-8 (2005)


Article DOI: 10.1021/jm049438q
BindingDB Entry DOI: 10.7270/Q2CJ8D0J
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat))
BDBM50159171
PNG
((3S,4aR,4bR,5R,6S,8aR,10aR)-5,6-Diacetoxy-3-furan-...)
Show SMILES COC(=O)C1=C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@]3(C)C[C@H](OC(=O)[C@@H]3CC[C@@]12C)c1ccoc1
Show InChI InChI=1S/C25H30O9/c1-13(26)32-18-10-17(22(28)30-5)24(3)8-6-16-23(29)34-19(15-7-9-31-12-15)11-25(16,4)21(24)20(18)33-14(2)27/h7,9-10,12,16,18-21H,6,8,11H2,1-5H3/t16-,18-,19-,20-,21-,24-,25-/m0/s1
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1.02E+3n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by PDSP Ki Database


Assay Description
Inhibition of [3H]-U-69,593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells


J Med Chem 48: 345-8 (2005)


Article DOI: 10.1021/jm049438q
BindingDB Entry DOI: 10.7270/Q2CJ8D0J
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat))
BDBM50159166
PNG
((3S,4aR,4bS,5R,6S,8R,8aR,10aR)-5,6-Diacetoxy-3-fur...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C25H32O9/c1-13(26)32-18-10-17(22(28)30-5)24(3)8-6-16-23(29)34-19(15-7-9-31-12-15)11-25(16,4)21(24)20(18)33-14(2)27/h7,9,12,16-21H,6,8,10-11H2,1-5H3/t16-,17-,18-,19-,20-,21-,24-,25-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by PDSP Ki Database


Assay Description
Inhibition of [3H]-U-69,593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells


J Med Chem 48: 345-8 (2005)


Article DOI: 10.1021/jm049438q
BindingDB Entry DOI: 10.7270/Q2CJ8D0J
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat))
BDBM50159174
PNG
((3S,4aR,4bR,5R,6S,8aR,10aR)-5-Acetoxy-3-furan-3-yl...)
Show SMILES COC(=O)C1=C[C@H](O)[C@H](OC(C)=O)[C@@H]2[C@@]3(C)C[C@H](OC(=O)[C@@H]3CC[C@@]12C)c1ccoc1
Show InChI InChI=1S/C23H28O8/c1-12(24)30-18-16(25)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(18)22/h6,8-9,11,14,16-19,25H,5,7,10H2,1-4H3/t14-,16-,17-,18-,19-,22-,23-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by PDSP Ki Database


Assay Description
Inhibition of [3H]-U-69,593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells


J Med Chem 48: 345-8 (2005)


Article DOI: 10.1021/jm049438q
BindingDB Entry DOI: 10.7270/Q2CJ8D0J
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat))
BDBM50159167
PNG
((3S,4aR,4bR,5R,6S,8aR,10aR)-6-Acetoxy-3-furan-3-yl...)
Show SMILES COC(=O)C1=C[C@H](OC(C)=O)[C@H](O)[C@@H]2[C@@]3(C)C[C@H](OC(=O)[C@@H]3CC[C@@]12C)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/h6,8-9,11,14,16-19,25H,5,7,10H2,1-4H3/t14-,16-,17-,18-,19-,22-,23-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by PDSP Ki Database


Assay Description
Ihibition of [3H]-diprenorphine binding to rat opioid receptor kappa 1 expressed in HEK 293 cells


J Med Chem 48: 345-8 (2005)


Article DOI: 10.1021/jm049438q
BindingDB Entry DOI: 10.7270/Q2CJ8D0J
More data for this
Ligand-Target Pair