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PubMed code 25075762

Compile data set for download or QSAR
Found 4 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))
BDBM50044105
PNG
(CHEMBL3331547)
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](CC1=CC(=O)C(OC)=CC1=O)OC2=O)C(=O)OC |r,c:30,t:24|
Show InChI InChI=1S/C27H32O10/c1-13(28)36-21-10-17(24(32)35-5)26(2)7-6-16-25(33)37-15(12-27(16,3)23(26)22(21)31)8-14-9-19(30)20(34-4)11-18(14)29/h9,11,15-17,21,23H,6-8,10,12H2,1-5H3/t15-,16+,17+,21+,23+,26+,27+/m1/s1
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Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed CHO cells co-expressing Galphaq16 assessed as calcium mobilization by fluorescence assay


J. Nat. Prod. 77: 1817-24 (2014)


Article DOI: 10.1021/np5002048
BindingDB Entry DOI: 10.7270/Q2CJ8G3Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50044097
PNG
(CHEMBL3331546)
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](CC1=CC(=O)C(OC)=C(OC)C1=O)OC2=O)C(=O)OC |r,t:24,30|
Show InChI InChI=1S/C28H34O11/c1-13(29)38-19-11-17(25(33)37-6)27(2)8-7-16-26(34)39-15(12-28(16,3)24(27)21(19)32)9-14-10-18(30)22(35-4)23(36-5)20(14)31/h10,15-17,19,24H,7-9,11-12H2,1-6H3/t15-,16+,17+,19+,24+,27+,28+/m1/s1
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Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed CHO cells co-expressing Galphaq16 assessed as calcium mobilization by fluorescence assay


J. Nat. Prod. 77: 1817-24 (2014)


Article DOI: 10.1021/np5002048
BindingDB Entry DOI: 10.7270/Q2CJ8G3Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50044096
PNG
(CHEMBL3331545)
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](CC1=CC(=O)C=CC1=O)OC2=O)C(=O)OC |r,c:28,t:24|
Show InChI InChI=1S/C26H30O9/c1-13(27)34-20-11-18(23(31)33-4)25(2)8-7-17-24(32)35-16(12-26(17,3)22(25)21(20)30)10-14-9-15(28)5-6-19(14)29/h5-6,9,16-18,20,22H,7-8,10-12H2,1-4H3/t16-,17+,18+,20+,22+,25+,26+/m1/s1
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Article
PubMed
n/an/an/an/a 2.50E+3n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed CHO cells co-expressing Galphaq16 assessed as calcium mobilization by fluorescence assay


J. Nat. Prod. 77: 1817-24 (2014)


Article DOI: 10.1021/np5002048
BindingDB Entry DOI: 10.7270/Q2CJ8G3Q
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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CHEMBL
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Article
PubMed
n/an/an/an/a 1.70n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed CHO cells co-expressing Galphaq16 assessed as calcium mobilization by fluorescence assay


J. Nat. Prod. 77: 1817-24 (2014)


Article DOI: 10.1021/np5002048
BindingDB Entry DOI: 10.7270/Q2CJ8G3Q
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%