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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM50159163'   
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


(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
Kappa-type opioid receptor


(Homo sapiens (Human))
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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PC sid
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n/an/an/an/a 280n/an/an/an/a



Holden Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 6111-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.050
BindingDB Entry DOI: 10.7270/Q23T9GZK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
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
PDB

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PC sid
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Article
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n/an/an/an/a 3.34n/an/an/an/a



Holden Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor assessed as inhibition of Galpha16-induced calcium flux


Bioorg Med Chem Lett 17: 6111-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.050
BindingDB Entry DOI: 10.7270/Q23T9GZK
More data for this
Ligand-Target Pair