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PubMed code 25426797

Compile data set for download or QSAR
Found 48 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))
BDBM50034519
PNG
(CHEMBL3359278)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1cccc(c1)C(F)(F)F)C(=O)OC |r|
Show InChI InChI=1/C30H31F3O8/c1-15(34)40-21-13-20(26(36)38-4)28(2)10-8-19-27(37)41-22(14-29(19,3)25(28)23(21)35)18-9-11-39-24(18)16-6-5-7-17(12-16)30(31,32)33/h5-7,9,11-12,19-22,25H,8,10,13-14H2,1-4H3/t19-,20-,21-,22-,25-,28-,29-/s2
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n/an/an/an/a 27n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034525
PNG
(CHEMBL3359284)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1cccc(c1)[N+]([O-])=O)C(=O)OC |r|
Show InChI InChI=1/C29H31NO10/c1-15(31)39-21-13-20(26(33)37-4)28(2)10-8-19-27(34)40-22(14-29(19,3)25(28)23(21)32)18-9-11-38-24(18)16-6-5-7-17(12-16)30(35)36/h5-7,9,11-12,19-22,25H,8,10,13-14H2,1-4H3/t19-,20-,21-,22-,25-,28-,29-/s2
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n/an/an/an/a 450n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034518
PNG
(CHEMBL3359277)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1ccccc1C(F)(F)F)C(=O)OC |r|
Show InChI InChI=1/C30H31F3O8/c1-15(34)40-21-13-20(26(36)38-4)28(2)11-9-19-27(37)41-22(14-29(19,3)25(28)23(21)35)17-10-12-39-24(17)16-7-5-6-8-18(16)30(31,32)33/h5-8,10,12,19-22,25H,9,11,13-14H2,1-4H3/t19-,20-,21-,22-,25-,28-,29-/s2
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n/an/an/an/a 8.40n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034538
PNG
(CHEMBL3359294)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1ccco1)C(=O)OC |r|
Show InChI InChI=1/C27H30O9/c1-14(28)35-19-12-17(24(30)32-4)26(2)9-7-16-25(31)36-20(13-27(16,3)23(26)21(19)29)15-8-11-34-22(15)18-6-5-10-33-18/h5-6,8,10-11,16-17,19-20,23H,7,9,12-13H2,1-4H3/t16-,17-,19-,20-,23-,26-,27-/s2
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n/an/an/an/a 6.70n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50266336
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)c1ccoc1C=C |r|
Show InChI InChI=1S/C25H30O8/c1-6-17-14(8-10-31-17)19-12-25(4)15(23(29)33-19)7-9-24(3)16(22(28)30-5)11-18(32-13(2)26)20(27)21(24)25/h6,8,10,15-16,18-19,21H,1,7,9,11-12H2,2-5H3/t15-,16-,18-,19-,21-,24-,25-/m0/s1
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n/an/an/an/a 0.960n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034532
PNG
(CHEMBL3359290)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1cccc(OC)c1)C(=O)OC |r|
Show InChI InChI=1/C30H34O9/c1-16(31)38-22-14-21(27(33)36-5)29(2)11-9-20-28(34)39-23(15-30(20,3)26(29)24(22)32)19-10-12-37-25(19)17-7-6-8-18(13-17)35-4/h6-8,10,12-13,20-23,26H,9,11,14-15H2,1-5H3/t20-,21-,22-,23-,26-,29-,30-/s2
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n/an/an/an/a 8.60n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50099647
PNG
(CHEMBL3359807)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1cccc(N)c1)C(=O)OC |r|
Show InChI InChI=1/C29H33NO8/c1-15(31)37-21-13-20(26(33)35-4)28(2)10-8-19-27(34)38-22(14-29(19,3)25(28)23(21)32)18-9-11-36-24(18)16-6-5-7-17(30)12-16/h5-7,9,11-12,19-22,25H,8,10,13-14,30H2,1-4H3/t19-,20-,21-,22-,25-,28-,29-/s2
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n/an/an/an/a 630n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50099652
PNG
(CHEMBL3359809)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1cc(Br)oc1Br)C(=O)OC |r|
Show InChI InChI=1S/C21H14ClF2N3O/c22-15-5-1-4-8-19(15)27-20(12-25-18-7-3-2-6-16(18)24)26-17-10-9-13(23)11-14(17)21(27)28/h1-11,25H,12H2
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n/an/an/an/a 240n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50099650
PNG
(CHEMBL3359808)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1ccc(N)cc1)C(=O)OC |r|
Show InChI InChI=1S/C22H15ClF2N2O/c23-17-6-2-4-8-20(17)27-21(12-9-14-5-1-3-7-18(14)25)26-19-11-10-15(24)13-16(19)22(27)28/h1-8,10-11,13H,9,12H2
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n/an/an/an/a 620n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034546
PNG
(CHEMBL3359797)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1CCc1ccccc1)C(=O)OC |r|
Show InChI InChI=1/C31H36O8/c1-18(32)38-24-16-22(28(34)36-4)30(2)14-12-21-29(35)39-25(17-31(21,3)27(30)26(24)33)20-13-15-37-23(20)11-10-19-8-6-5-7-9-19/h5-9,13,15,21-22,24-25,27H,10-12,14,16-17H2,1-4H3/t21-,22-,24-,25-,27-,30-,31-/s2
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n/an/an/an/a 38n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034543
PNG
(CHEMBL3359795)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1C1CC1)C(=O)OC |r|
Show InChI InChI=1/C26H32O8/c1-13(27)33-18-11-17(23(29)31-4)25(2)9-7-16-24(30)34-19(12-26(16,3)22(25)20(18)28)15-8-10-32-21(15)14-5-6-14/h8,10,14,16-19,22H,5-7,9,11-12H2,1-4H3/t16-,17-,18-,19-,22-,25-,26-/s2
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n/an/an/an/a 1n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034548
PNG
(CHEMBL3359799)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1C#Cc1ccccc1)C(=O)OC |r|
Show InChI InChI=1/C31H32O8/c1-18(32)38-24-16-22(28(34)36-4)30(2)14-12-21-29(35)39-25(17-31(21,3)27(30)26(24)33)20-13-15-37-23(20)11-10-19-8-6-5-7-9-19/h5-9,13,15,21-22,24-25,27H,12,14,16-17H2,1-4H3/t21-,22-,24-,25-,27-,30-,31-/s2
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n/an/an/an/a 100n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50099621
PNG
(CHEMBL3359805)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1CC)C(=O)OC |r|
Show InChI InChI=1S/C19H19ClN4/c20-17-7-5-16(6-8-17)11-23-19(21)10-15-3-1-14(2-4-15)9-18-12-22-13-24-18/h1-8,12-13H,9-11H2,(H2,21,23)(H,22,24)/p+1
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n/an/an/an/a 2.90n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034523
PNG
(CHEMBL3359282)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1ccc(F)cc1)C(=O)OC |r|
Show InChI InChI=1/C29H31FO8/c1-15(31)37-21-13-20(26(33)35-4)28(2)11-9-19-27(34)38-22(14-29(19,3)25(28)23(21)32)18-10-12-36-24(18)16-5-7-17(30)8-6-16/h5-8,10,12,19-22,25H,9,11,13-14H2,1-4H3/t19-,20-,21-,22-,25-,28-,29-/s2
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n/an/an/an/a 54n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034542
PNG
(CHEMBL3359794)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1C)C(=O)OC |r|
Show InChI InChI=1/C24H30O8/c1-12-14(7-9-30-12)18-11-24(4)15(22(28)32-18)6-8-23(3)16(21(27)29-5)10-17(31-13(2)25)19(26)20(23)24/h7,9,15-18,20H,6,8,10-11H2,1-5H3/t15-,16-,17-,18-,20-,23-,24-/s2
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n/an/an/an/a 0.410n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50099656
PNG
(CHEMBL3359813)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1CO)C(=O)OC |r|
Show InChI InChI=1S/C22H17ClFN3O/c1-14-5-4-6-16(11-14)25-13-21-26-19-10-9-15(24)12-17(19)22(28)27(21)20-8-3-2-7-18(20)23/h2-12,25H,13H2,1H3
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n/an/an/an/a 3.30n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034549
PNG
(CHEMBL3359800)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1C#Cc1ccccc1OC)C(=O)OC |r|
Show InChI InChI=1/C32H34O9/c1-18(33)40-25-16-22(29(35)38-5)31(2)14-12-21-30(36)41-26(17-32(21,3)28(31)27(25)34)20-13-15-39-24(20)11-10-19-8-6-7-9-23(19)37-4/h6-9,13,15,21-22,25-26,28H,12,14,16-17H2,1-5H3/t21-,22-,25-,26-,28-,31-,32-/s2
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n/an/an/an/a 6.10E+3n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034526
PNG
(CHEMBL3359285)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1ccc(cc1)[N+]([O-])=O)C(=O)OC |r|
Show InChI InChI=1/C29H31NO10/c1-15(31)39-21-13-20(26(33)37-4)28(2)11-9-19-27(34)40-22(14-29(19,3)25(28)23(21)32)18-10-12-38-24(18)16-5-7-17(8-6-16)30(35)36/h5-8,10,12,19-22,25H,9,11,13-14H2,1-4H3/t19-,20-,21-,22-,25-,28-,29-/s2
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n/an/an/an/a 170n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50099648
PNG
(CHEMBL3359806)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1ccccc1N)C(=O)OC |r|
Show InChI InChI=1/C29H33NO8/c1-15(31)37-21-13-19(26(33)35-4)28(2)11-9-18-27(34)38-22(14-29(18,3)25(28)23(21)32)17-10-12-36-24(17)16-7-5-6-8-20(16)30/h5-8,10,12,18-19,21-22,25H,9,11,13-14,30H2,1-4H3/t18-,19-,21-,22-,25-,28-,29-/s2
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n/an/an/an/a 430n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034517
PNG
(CHEMBL3359276)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1ccccc1)C(=O)OC |r|
Show InChI InChI=1/C29H32O8/c1-16(30)36-21-14-20(26(32)34-4)28(2)12-10-19-27(33)37-22(15-29(19,3)25(28)23(21)31)18-11-13-35-24(18)17-8-6-5-7-9-17/h5-9,11,13,19-22,25H,10,12,14-15H2,1-4H3/t19-,20-,21-,22-,25-,28-,29-/s2
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n/an/an/an/a 1.30n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50099651
PNG
(CHEMBL3359810)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1cc(C)oc1C)C(=O)OC |r|
Show InChI InChI=1S/C22H13ClF2N2O2/c23-16-6-2-4-8-19(16)27-21(20(28)11-13-5-1-3-7-17(13)25)26-18-10-9-14(24)12-15(18)22(27)29/h1-12,28H/b20-11-
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n/an/an/an/a 250n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
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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n/an/an/an/a 0.0300n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034537
PNG
(CHEMBL3359293)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1ccc2ccccc2c1)C(=O)OC |r|
Show InChI InChI=1/C33H34O8/c1-18(34)40-25-16-24(30(36)38-4)32(2)13-11-23-31(37)41-26(17-33(23,3)29(32)27(25)35)22-12-14-39-28(22)21-10-9-19-7-5-6-8-20(19)15-21/h5-10,12,14-15,23-26,29H,11,13,16-17H2,1-4H3/t23-,24-,25-,26-,29-,32-,33-/s2
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n/an/an/an/a 25n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034544
PNG
(CHEMBL3359796)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1\C=C\c1ccccc1)C(=O)OC |r|
Show InChI InChI=1/C31H34O8/c1-18(32)38-24-16-22(28(34)36-4)30(2)14-12-21-29(35)39-25(17-31(21,3)27(30)26(24)33)20-13-15-37-23(20)11-10-19-8-6-5-7-9-19/h5-11,13,15,21-22,24-25,27H,12,14,16-17H2,1-4H3/b11-10+/t21-,22-,24-,25-,27-,30-,31-/s2
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n/an/an/an/a 20n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034527
PNG
(CHEMBL3359286)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1ccccc1C)C(=O)OC |r|
Show InChI InChI=1/C30H34O8/c1-16-8-6-7-9-18(16)25-19(11-13-36-25)23-15-30(4)20(28(34)38-23)10-12-29(3)21(27(33)35-5)14-22(37-17(2)31)24(32)26(29)30/h6-9,11,13,20-23,26H,10,12,14-15H2,1-5H3/t20-,21-,22-,23-,26-,29-,30-/s2
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n/an/an/an/a 5.40n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034535
PNG
(CHEMBL3359292)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1cccc2ccccc12)C(=O)OC |r|
Show InChI InChI=1/C33H34O8/c1-18(34)40-25-16-24(30(36)38-4)32(2)14-12-23-31(37)41-26(17-33(23,3)29(32)27(25)35)22-13-15-39-28(22)21-11-7-9-19-8-5-6-10-20(19)21/h5-11,13,15,23-26,29H,12,14,16-17H2,1-4H3/t23-,24-,25-,26-,29-,32-,33-/s2
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n/an/an/an/a 37n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034534
PNG
(CHEMBL3359291)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1ccc(OC)cc1)C(=O)OC |r|
Show InChI InChI=1/C30H34O9/c1-16(31)38-22-14-21(27(33)36-5)29(2)12-10-20-28(34)39-23(15-30(20,3)26(29)24(22)32)19-11-13-37-25(19)17-6-8-18(35-4)9-7-17/h6-9,11,13,20-23,26H,10,12,14-15H2,1-5H3/t20-,21-,22-,23-,26-,29-,30-/s2
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n/an/an/an/a 16n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034552
PNG
(CHEMBL3359803)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1C#CCCCO)C(=O)OC |r|
Show InChI InChI=1/C28H34O9/c1-16(30)36-21-14-19(25(32)34-4)27(2)11-9-18-26(33)37-22(15-28(18,3)24(27)23(21)31)17-10-13-35-20(17)8-6-5-7-12-29/h10,13,18-19,21-22,24,29H,5,7,9,11-12,14-15H2,1-4H3/t18-,19-,21-,22-,24-,27-,28-/s2
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n/an/an/an/a 890n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034524
PNG
(CHEMBL3359283)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1ccccc1[N+]([O-])=O)C(=O)OC |r|
Show InChI InChI=1/C29H31NO10/c1-15(31)39-21-13-19(26(33)37-4)28(2)11-9-18-27(34)40-22(14-29(18,3)25(28)23(21)32)17-10-12-38-24(17)16-7-5-6-8-20(16)30(35)36/h5-8,10,12,18-19,21-22,25H,9,11,13-14H2,1-4H3/t18-,19-,21-,22-,25-,28-,29-/s2
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n/an/an/an/a 360n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21130
PNG
(N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1
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n/an/an/an/a 0.800n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034553
PNG
(CHEMBL3359804)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1C#C)C(=O)OC |r|
Show InChI InChI=1/C25H28O8/c1-6-17-14(8-10-31-17)19-12-25(4)15(23(29)33-19)7-9-24(3)16(22(28)30-5)11-18(32-13(2)26)20(27)21(24)25/h1,8,10,15-16,18-19,21H,7,9,11-12H2,2-5H3/t15-,16-,18-,19-,21-,24-,25-/s2
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n/an/an/an/a 0.0190n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50010702
PNG
(CHEMBL411557 | DYNORPHIN(1-17)-OH | Dynorphin A (1...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r,wU:38.46,19.26,4.4,2.2,88.90,128.132,144.148,70.71,105.107,wD:57.58,30.34,8.15,84.87,97.99,114.116,136.140,(27.24,-21.93,;25.83,-21.28,;25.7,-19.76,;26.97,-18.87,;24.28,-19.11,;24.14,-17.56,;25.39,-16.68,;26.8,-17.34,;25.25,-15.13,;23.87,-14.49,;23.73,-12.97,;22.32,-12.32,;22.18,-10.79,;20.78,-10.14,;19.51,-11.03,;20.63,-8.6,;26.5,-14.25,;26.41,-12.7,;25.05,-12.02,;27.68,-11.87,;29.07,-12.56,;30.37,-11.71,;31.74,-12.4,;33.01,-11.53,;34.37,-12.24,;34.46,-13.77,;35.67,-11.39,;27.59,-10.31,;28.87,-9.48,;30.26,-10.18,;28.78,-7.92,;27.42,-7.24,;26.12,-8.09,;24.76,-7.41,;26.21,-9.64,;30.05,-7.09,;29.97,-5.53,;28.6,-4.85,;31.24,-4.7,;32.63,-5.4,;32.72,-6.92,;31.45,-7.77,;31.55,-9.31,;32.93,-9.99,;34.21,-9.14,;34.11,-7.6,;31.15,-3.14,;32.43,-2.31,;33.81,-3.01,;32.34,-.76,;33.61,.08,;33.52,1.63,;32.16,2.32,;34.8,2.47,;34.71,4.01,;36,4.86,;37.37,4.17,;35.91,6.4,;37.19,7.24,;34.53,7.1,;33.23,6.24,;33.34,4.69,;32.06,3.84,;30.68,4.52,;29.39,3.71,;30.58,6.06,;31.86,6.91,;23.04,-19.99,;21.65,-19.34,;23.18,-21.52,;21.92,-22.42,;22.06,-23.97,;20.82,-24.84,;19.43,-24.2,;18.16,-25.1,;16.78,-24.46,;16.64,-22.94,;15.51,-25.35,;20.12,-21.58,;18.85,-22.48,;19.94,-19.61,;21.09,-18.4,;20.31,-16.91,;18.66,-17.19,;18.69,-18.75,;17.33,-19.47,;17.28,-21.01,;16.02,-18.66,;14.66,-19.38,;14.61,-20.92,;13.25,-21.64,;13.2,-23.18,;11.84,-23.91,;11.79,-25.45,;13.36,-18.57,;13.41,-17.03,;12,-19.29,;10.69,-18.48,;10.74,-16.94,;9.44,-16.12,;9.49,-14.58,;8.08,-16.85,;9.33,-19.2,;9.28,-20.74,;8.03,-18.39,;6.67,-19.11,;6.61,-20.65,;5.26,-21.37,;5.2,-22.91,;3.85,-23.64,;3.79,-25.18,;5.36,-18.3,;5.41,-16.76,;4,-19.02,;2.69,-18.21,;2.75,-16.67,;1.44,-15.85,;.01,-16.43,;-.98,-15.25,;-.16,-13.95,;-.59,-12.47,;.48,-11.36,;1.97,-11.73,;2.4,-13.21,;1.33,-14.32,;1.34,-18.93,;1.28,-20.47,;.03,-18.12,;-1.33,-18.84,;-1.38,-20.38,;-2.74,-21.1,;-4.05,-20.29,;-2.79,-22.64,;-2.64,-18.03,;-2.59,-16.49,;-4,-18.75,;-5.3,-17.94,;-5.25,-16.4,;-6.56,-15.58,;-7.92,-16.31,;-6.51,-14.04,;-6.66,-18.66,;-6.71,-20.2,;-7.97,-17.85,;-9.33,-18.57,;-9.38,-20.11,;-10.74,-20.83,;-10.79,-22.37,;-9.48,-23.19,;-12.15,-23.1,;-10.63,-17.76,;-11.99,-18.48,;-10.58,-16.22,)|
Show InChI InChI=1S/C99H155N31O23/c1-7-55(6)81(129-86(142)66(28-18-40-112-98(107)108)118-83(139)65(27-17-39-111-97(105)106)120-88(144)70(44-54(4)5)125-89(145)71(46-56-21-9-8-10-22-56)117-79(135)52-115-78(134)51-116-82(138)61(102)45-57-31-33-59(131)34-32-57)94(150)122-67(29-19-41-113-99(109)110)95(151)130-42-20-30-75(130)93(149)121-64(26-14-16-38-101)85(141)124-69(43-53(2)3)87(143)119-63(25-13-15-37-100)84(140)126-72(47-58-50-114-62-24-12-11-23-60(58)62)90(146)128-74(49-80(136)137)92(148)127-73(48-77(104)133)91(147)123-68(96(152)153)35-36-76(103)132/h8-12,21-24,31-34,50,53-55,61,63-75,81,114,131H,7,13-20,25-30,35-49,51-52,100-102H2,1-6H3,(H2,103,132)(H2,104,133)(H,115,134)(H,116,138)(H,117,135)(H,118,139)(H,119,143)(H,120,144)(H,121,149)(H,122,150)(H,123,147)(H,124,141)(H,125,145)(H,126,140)(H,127,148)(H,128,146)(H,129,142)(H,136,137)(H,152,153)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t55-,61-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-/m0/s1
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n/an/an/an/a 0.410n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50099655
PNG
(CHEMBL3359814)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1C=O)C(=O)OC |r|
Show InChI InChI=1S/C22H13ClF2N2O/c23-17-6-2-4-8-20(17)27-21(12-9-14-5-1-3-7-18(14)25)26-19-11-10-15(24)13-16(19)22(27)28/h1-13H/b12-9+
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n/an/an/an/a 7.30n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034530
PNG
(CHEMBL3359289)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1ccccc1OC)C(=O)OC |r|
Show InChI InChI=1/C30H34O9/c1-16(31)38-22-14-20(27(33)36-5)29(2)12-10-19-28(34)39-23(15-30(19,3)26(29)24(22)32)18-11-13-37-25(18)17-8-6-7-9-21(17)35-4/h6-9,11,13,19-20,22-23,26H,10,12,14-15H2,1-5H3/t19-,20-,22-,23-,26-,29-,30-/s2
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n/an/an/an/a 10n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034529
PNG
(CHEMBL3359288)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1ccc(C)cc1)C(=O)OC |r|
Show InChI InChI=1/C30H34O8/c1-16-6-8-18(9-7-16)25-19(11-13-36-25)23-15-30(4)20(28(34)38-23)10-12-29(3)21(27(33)35-5)14-22(37-17(2)31)24(32)26(29)30/h6-9,11,13,20-23,26H,10,12,14-15H2,1-5H3/t20-,21-,22-,23-,26-,29-,30-/s2
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n/an/an/an/a 2.30n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034528
PNG
(CHEMBL3359287)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1cccc(C)c1)C(=O)OC |r|
Show InChI InChI=1/C30H34O8/c1-16-7-6-8-18(13-16)25-19(10-12-36-25)23-15-30(4)20(28(34)38-23)9-11-29(3)21(27(33)35-5)14-22(37-17(2)31)24(32)26(29)30/h6-8,10,12-13,20-23,26H,9,11,14-15H2,1-5H3/t20-,21-,22-,23-,26-,29-,30-/s2
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n/an/an/an/a 3.40n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50099654
PNG
(CHEMBL3359811)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1coc(c1)C(F)(F)F)C(=O)OC |r|
Show InChI InChI=1S/C21H14ClF2N3O/c22-16-6-2-4-8-19(16)27-20(28)15-11-14(23)9-10-18(15)26-21(27)25-12-13-5-1-3-7-17(13)24/h1-11H,12H2,(H,25,26)
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n/an/an/an/a 3.10n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034541
PNG
(CHEMBL3359793)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1ccsc1)C(=O)OC |r|
Show InChI InChI=1/C27H30O8S/c1-14(28)34-19-11-18(24(30)32-4)26(2)8-5-17-25(31)35-20(12-27(17,3)23(26)21(19)29)16-6-9-33-22(16)15-7-10-36-13-15/h6-7,9-10,13,17-20,23H,5,8,11-12H2,1-4H3/t17-,18-,19-,20-,23-,26-,27-/s2
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n/an/an/an/a 4.30n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50099649
PNG
(CHEMBL3359815)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1C#N)C(=O)OC |r|
Show InChI InChI=1S/C18H17N3O/c1-11-6-13-7-14-9-22-10-15(14)8-17(13)18(21-20-11)12-2-4-16(19)5-3-12/h2-5,7-8H,6,9-10,19H2,1H3
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n/an/an/an/a 9.40n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034539
PNG
(CHEMBL3359792)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1ccoc1)C(=O)OC |r|
Show InChI InChI=1/C27H30O9/c1-14(28)35-19-11-18(24(30)32-4)26(2)8-5-17-25(31)36-20(12-27(17,3)23(26)21(19)29)16-7-10-34-22(16)15-6-9-33-13-15/h6-7,9-10,13,17-20,23H,5,8,11-12H2,1-4H3/t17-,18-,19-,20-,23-,26-,27-/s2
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n/an/an/an/a 6.5n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034520
PNG
(CHEMBL3359279)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1ccc(cc1)C(F)(F)F)C(=O)OC |r|
Show InChI InChI=1/C30H31F3O8/c1-15(34)40-21-13-20(26(36)38-4)28(2)11-9-19-27(37)41-22(14-29(19,3)25(28)23(21)35)18-10-12-39-24(18)16-5-7-17(8-6-16)30(31,32)33/h5-8,10,12,19-22,25H,9,11,13-14H2,1-4H3/t19-,20-,21-,22-,25-,28-,29-/s2
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n/an/an/an/a 1.02E+3n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50216132
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-(2...)
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)c1ccoc1Br |r|
Show InChI InChI=1S/C23H27BrO8/c1-11(25)31-15-9-14(20(27)29-4)22(2)7-5-13-21(28)32-16(12-6-8-30-19(12)24)10-23(13,3)18(22)17(15)26/h6,8,13-16,18H,5,7,9-10H2,1-4H3/t13-,14-,15-,16-,18-,22-,23-/m0/s1
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n/an/an/an/a 0.0400n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034551
PNG
(CHEMBL3359802)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1C#CCCC)C(=O)OC |r|
Show InChI InChI=1/C28H34O8/c1-6-7-8-9-20-17(11-13-34-20)22-15-28(4)18(26(32)36-22)10-12-27(3)19(25(31)33-5)14-21(35-16(2)29)23(30)24(27)28/h11,13,18-19,21-22,24H,6-7,10,12,14-15H2,1-5H3/t18-,19-,21-,22-,24-,27-,28-/s2
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n/an/an/an/a 9.25E+3n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034522
PNG
(CHEMBL3359281)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1cccc(F)c1)C(=O)OC |r|
Show InChI InChI=1/C29H31FO8/c1-15(31)37-21-13-20(26(33)35-4)28(2)10-8-19-27(34)38-22(14-29(19,3)25(28)23(21)32)18-9-11-36-24(18)16-6-5-7-17(30)12-16/h5-7,9,11-12,19-22,25H,8,10,13-14H2,1-4H3/t19-,20-,21-,22-,25-,28-,29-/s2
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n/an/an/an/a 12n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034521
PNG
(CHEMBL3359280)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1-c1ccccc1F)C(=O)OC |r|
Show InChI InChI=1/C29H31FO8/c1-15(31)37-21-13-19(26(33)35-4)28(2)11-9-18-27(34)38-22(14-29(18,3)25(28)23(21)32)17-10-12-36-24(17)16-7-5-6-8-20(16)30/h5-8,10,12,18-19,21-22,25H,9,11,13-14H2,1-4H3/t18-,19-,21-,22-,25-,28-,29-/s2
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n/an/an/an/a 1.20n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034550
PNG
(CHEMBL3359801)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1C#Cc1ccccc1C(F)(F)F)C(=O)OC |r|
Show InChI InChI=1/C32H31F3O8/c1-17(36)42-24-15-22(28(38)40-4)30(2)13-11-21-29(39)43-25(16-31(21,3)27(30)26(24)37)19-12-14-41-23(19)10-9-18-7-5-6-8-20(18)32(33,34)35/h5-8,12,14,21-22,24-25,27H,11,13,15-16H2,1-4H3/t21-,22-,24-,25-,27-,30-,31-/s2
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n/an/an/an/a 430n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50034547
PNG
(CHEMBL3359798)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1C#CC)C(=O)OC |r|
Show InChI InChI=1/C26H30O8/c1-6-7-18-15(9-11-32-18)20-13-26(4)16(24(30)34-20)8-10-25(3)17(23(29)31-5)12-19(33-14(2)27)21(28)22(25)26/h9,11,16-17,19-20,22H,8,10,12-13H2,1-5H3/t16-,17-,19-,20-,22-,25-,26-/s2
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n/an/an/an/a 26n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50099653
PNG
(CHEMBL3359812)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1C(F)(F)F)C(=O)OC |r|
Show InChI InChI=1/C24H27F3O8/c1-11(28)34-15-9-14(20(30)32-4)22(2)7-5-13-21(31)35-16(10-23(13,3)18(22)17(15)29)12-6-8-33-19(12)24(25,26)27/h6,8,13-16,18H,5,7,9-10H2,1-4H3/t13-,14-,15-,16-,18-,22-,23-/s2
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n/an/an/an/a 31n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assa...


J Med Chem 57: 10464-75 (2014)


Article DOI: 10.1021/jm501521d
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%