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PubMed code 21641219

Compile data set for download or QSAR
Found 12 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


(GUINEA PIG)		BDBM50347163
PNG
(CHEMBL1797517)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@]41O[C@@H]2N3[C@H]1O[C@]1(CC[C@@]4(O)[C@H]6Cc7ccc(O)c8O[C@@H]1[C@]4(CCN6C)c78)[C@@H]3O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c6O[C@@H]1[C@]2(CCN3C)c46)ccc5O |r|
Show InChI InChI=1S/C54H60N4O12/c1-55-19-16-46-34-25-4-7-28(59)37(34)65-40(46)49(10-13-52(46,62)31(55)22-25)43-58-44(68-49)50(11-14-53(63)32-23-26-5-8-29(60)38-35(26)47(53,41(50)66-38)17-20-56(32)2)70-45(58)51(69-43)12-15-54(64)33-24-27-6-9-30(61)39-36(27)48(54,42(51)67-39)18-21-57(33)3/h4-9,31-33,40-45,59-64H,10-24H2,1-3H3/t31-,32-,33-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54-/m1/s1
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 1.05n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig forebrain homogenates

Bioorg Med Chem Lett 21: 4023-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.134
BindingDB Entry DOI: 10.7270/Q2D79BR5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50347162
PNG
(CHEMBL1797516)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@]41O[C@@H]2N3[C@H]1O[C@]1(CC[C@@]4(O)[C@H]6Cc7ccc(O)c8O[C@@H]1[C@]4(CCN6CC1CC1)c78)[C@@H]3O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c6O[C@@H]1[C@]2(CCN3C)c46)ccc5O |r|
Show InChI InChI=1S/C57H64N4O12/c1-58-20-17-49-37-28-5-8-31(62)40(37)68-43(49)52(11-14-55(49,65)34(58)23-28)46-61-47(53(71-46)12-15-56(66)35-24-29-6-9-32(63)41-38(29)50(56,44(53)69-41)18-21-59(35)2)73-54(48(61)72-52)13-16-57(67)36-25-30-7-10-33(64)42-39(30)51(57,45(54)70-42)19-22-60(36)26-27-3-4-27/h5-10,27,34-36,43-48,62-67H,3-4,11-26H2,1-2H3/t34-,35-,36-,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55-,56-,57-/m1/s1
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 1.85n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig forebrain homogenates

Bioorg Med Chem Lett 21: 4023-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.134
BindingDB Entry DOI: 10.7270/Q2D79BR5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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 1.98n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig forebrain homogenates

Bioorg Med Chem Lett 21: 4023-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.134
BindingDB Entry DOI: 10.7270/Q2D79BR5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50347161
PNG
(CHEMBL1797515)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@]41O[C@@H]2N3[C@H]1O[C@]1(CC[C@@]4(O)[C@H]6Cc7ccc(O)c8O[C@@H]1[C@]4(CCN6CC1CC1)c78)[C@@H]3O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c6O[C@@H]1[C@]2(CCN3CC1CC1)c46)ccc5O |r|
Show InChI InChI=1S/C60H68N4O12/c1-61-21-18-52-40-31-6-9-34(65)43(40)71-46(52)55(12-15-58(52,68)37(61)24-31)49-64-50(74-55)56(13-16-59(69)38-25-32-7-10-35(66)44-41(32)53(59,47(56)72-44)19-22-62(38)27-29-2-3-29)76-51(64)57(75-49)14-17-60(70)39-26-33-8-11-36(67)45-42(33)54(60,48(57)73-45)20-23-63(39)28-30-4-5-30/h6-11,29-30,37-39,46-51,65-70H,2-5,12-28H2,1H3/t37-,38-,39-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-/m1/s1
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 3.98n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig forebrain homogenates

Bioorg Med Chem Lett 21: 4023-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.134
BindingDB Entry DOI: 10.7270/Q2D79BR5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50347161
PNG
(CHEMBL1797515)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@]41O[C@@H]2N3[C@H]1O[C@]1(CC[C@@]4(O)[C@H]6Cc7ccc(O)c8O[C@@H]1[C@]4(CCN6CC1CC1)c78)[C@@H]3O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c6O[C@@H]1[C@]2(CCN3CC1CC1)c46)ccc5O |r|
Show InChI InChI=1S/C60H68N4O12/c1-61-21-18-52-40-31-6-9-34(65)43(40)71-46(52)55(12-15-58(52,68)37(61)24-31)49-64-50(74-55)56(13-16-59(69)38-25-32-7-10-35(66)44-41(32)53(59,47(56)72-44)19-22-62(38)27-29-2-3-29)76-51(64)57(75-49)14-17-60(70)39-26-33-8-11-36(67)45-42(33)54(60,48(57)73-45)20-23-63(39)28-30-4-5-30/h6-11,29-30,37-39,46-51,65-70H,2-5,12-28H2,1H3/t37-,38-,39-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-/m1/s1
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 10.1n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from kappa opioid receptor in guinea pig cerebellum homogenates

Bioorg Med Chem Lett 21: 4023-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.134
BindingDB Entry DOI: 10.7270/Q2D79BR5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50347162
PNG
(CHEMBL1797516)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@]41O[C@@H]2N3[C@H]1O[C@]1(CC[C@@]4(O)[C@H]6Cc7ccc(O)c8O[C@@H]1[C@]4(CCN6CC1CC1)c78)[C@@H]3O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c6O[C@@H]1[C@]2(CCN3C)c46)ccc5O |r|
Show InChI InChI=1S/C57H64N4O12/c1-58-20-17-49-37-28-5-8-31(62)40(37)68-43(49)52(11-14-55(49,65)34(58)23-28)46-61-47(53(71-46)12-15-56(66)35-24-29-6-9-32(63)41-38(29)50(56,44(53)69-41)18-21-59(35)2)73-54(48(61)72-52)13-16-57(67)36-25-30-7-10-33(64)42-39(30)51(57,45(54)70-42)19-22-60(36)26-27-3-4-27/h5-10,27,34-36,43-48,62-67H,3-4,11-26H2,1-2H3/t34-,35-,36-,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55-,56-,57-/m1/s1
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 10.9n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from kappa opioid receptor in guinea pig cerebellum homogenates

Bioorg Med Chem Lett 21: 4023-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.134
BindingDB Entry DOI: 10.7270/Q2D79BR5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50347163
PNG
(CHEMBL1797517)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@]41O[C@@H]2N3[C@H]1O[C@]1(CC[C@@]4(O)[C@H]6Cc7ccc(O)c8O[C@@H]1[C@]4(CCN6C)c78)[C@@H]3O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c6O[C@@H]1[C@]2(CCN3C)c46)ccc5O |r|
Show InChI InChI=1S/C54H60N4O12/c1-55-19-16-46-34-25-4-7-28(59)37(34)65-40(46)49(10-13-52(46,62)31(55)22-25)43-58-44(68-49)50(11-14-53(63)32-23-26-5-8-29(60)38-35(26)47(53,41(50)66-38)17-20-56(32)2)70-45(58)51(69-43)12-15-54(64)33-24-27-6-9-30(61)39-36(27)48(54,42(51)67-39)18-21-57(33)3/h4-9,31-33,40-45,59-64H,10-24H2,1-3H3/t31-,32-,33-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54-/m1/s1
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 16.1n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from kappa opioid receptor in guinea pig cerebellum homogenates

Bioorg Med Chem Lett 21: 4023-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.134
BindingDB Entry DOI: 10.7270/Q2D79BR5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50347160
PNG
(CHEMBL1797514)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35O)O[C@@H]2N3[C@H]1O[C@]1(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7O[C@@H]1[C@]4(CCN5CC1CC1)c67)[C@@H]3O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C63H72N4O12/c68-37-10-7-34-25-40-61(71)16-13-58(49-55(61,43(34)46(37)74-49)19-22-64(40)28-31-1-2-31)52-67-53(77-58)59(14-17-62(72)41-26-35-8-11-38(69)47-44(35)56(62,50(59)75-47)20-23-65(41)29-32-3-4-32)79-54(67)60(78-52)15-18-63(73)42-27-36-9-12-39(70)48-45(36)57(63,51(60)76-48)21-24-66(42)30-33-5-6-33/h7-12,31-33,40-42,49-54,68-73H,1-6,13-30H2/t40-,41-,42-,49-,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-/m1/s1
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 22.1n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from kappa opioid receptor in guinea pig cerebellum homogenates

Bioorg Med Chem Lett 21: 4023-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.134
BindingDB Entry DOI: 10.7270/Q2D79BR5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50347160
PNG
(CHEMBL1797514)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35O)O[C@@H]2N3[C@H]1O[C@]1(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7O[C@@H]1[C@]4(CCN5CC1CC1)c67)[C@@H]3O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C63H72N4O12/c68-37-10-7-34-25-40-61(71)16-13-58(49-55(61,43(34)46(37)74-49)19-22-64(40)28-31-1-2-31)52-67-53(77-58)59(14-17-62(72)41-26-35-8-11-38(69)47-44(35)56(62,50(59)75-47)20-23-65(41)29-32-3-4-32)79-54(67)60(78-52)15-18-63(73)42-27-36-9-12-39(70)48-45(36)57(63,51(60)76-48)21-24-66(42)30-33-5-6-33/h7-12,31-33,40-42,49-54,68-73H,1-6,13-30H2/t40-,41-,42-,49-,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-/m1/s1
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 22.2n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig forebrain homogenates

Bioorg Med Chem Lett 21: 4023-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.134
BindingDB Entry DOI: 10.7270/Q2D79BR5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50347164
PNG
(CHEMBL1797518)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CC[C@]5(O[C@@H]6N7[C@H]5O[C@]5(CC[C@H]8[C@H]9Cc%10ccc(O)c%11O[C@@H]5[C@]8(CCN9CC5CC5)c%10%11)[C@@H]7O[C@]65CC[C@H]6[C@H]7Cc8ccc(O)c9O[C@@H]5[C@]6(CCN7CC5CC5)c89)[C@@H]5Oc1c2[C@]45CCN3CC1CC1 |r|
Show InChI InChI=1S/C63H72N4O9/c68-43-10-7-34-25-40-37-13-16-61(52-58(37,46(34)49(43)71-52)19-22-64(40)28-31-1-2-31)55-67-56(74-61)62(17-14-38-41-26-35-8-11-44(69)50-47(35)59(38,53(62)72-50)20-23-65(41)29-32-3-4-32)76-57(67)63(75-55)18-15-39-42-27-36-9-12-45(70)51-48(36)60(39,54(63)73-51)21-24-66(42)30-33-5-6-33/h7-12,31-33,37-42,52-57,68-70H,1-6,13-30H2/t37-,38-,39-,40+,41+,42+,52+,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
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 22.3n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig forebrain homogenates

Bioorg Med Chem Lett 21: 4023-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.134
BindingDB Entry DOI: 10.7270/Q2D79BR5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50347164
PNG
(CHEMBL1797518)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CC[C@]5(O[C@@H]6N7[C@H]5O[C@]5(CC[C@H]8[C@H]9Cc%10ccc(O)c%11O[C@@H]5[C@]8(CCN9CC5CC5)c%10%11)[C@@H]7O[C@]65CC[C@H]6[C@H]7Cc8ccc(O)c9O[C@@H]5[C@]6(CCN7CC5CC5)c89)[C@@H]5Oc1c2[C@]45CCN3CC1CC1 |r|
Show InChI InChI=1S/C63H72N4O9/c68-43-10-7-34-25-40-37-13-16-61(52-58(37,46(34)49(43)71-52)19-22-64(40)28-31-1-2-31)55-67-56(74-61)62(17-14-38-41-26-35-8-11-44(69)50-47(35)59(38,53(62)72-50)20-23-65(41)29-32-3-4-32)76-57(67)63(75-55)18-15-39-42-27-36-9-12-45(70)51-48(36)60(39,54(63)73-51)21-24-66(42)30-33-5-6-33/h7-12,31-33,37-42,52-57,68-70H,1-6,13-30H2/t37-,38-,39-,40+,41+,42+,52+,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
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 43.2n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from kappa opioid receptor in guinea pig cerebellum homogenates

Bioorg Med Chem Lett 21: 4023-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.134
BindingDB Entry DOI: 10.7270/Q2D79BR5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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 54.3n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from kappa opioid receptor in guinea pig cerebellum homogenates

Bioorg Med Chem Lett 21: 4023-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.134
BindingDB Entry DOI: 10.7270/Q2D79BR5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%