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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 = 'BDBM50092521'   
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))
BDBM50092521
PNG
(3-((3-Fluoro-phenyl)-{[(3-fluoro-phenyl)-methoxyca...)
Show SMILES COC(=O)C12CN(C)CC(C(N(C)C1c1cccc(F)c1)c1cccc(F)c1)(C(=O)OC)C2=O |TLB:12:11:32:6.5.8,21:10:32:6.5.8,14:13:32:6.5.8|
Show InChI InChI=1S/C25H26F2N2O5/c1-28-13-24(22(31)33-3)19(15-7-5-9-17(26)11-15)29(2)20(16-8-6-10-18(27)12-16)25(14-28,21(24)30)23(32)34-4/h5-12,19-20H,13-14H2,1-4H3
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26n/an/an/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition against [3H]-diprenorphine human Opioid receptor kappa 1


J Med Chem 43: 3746-51 (2000)


BindingDB Entry DOI: 10.7270/Q2H41QPP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50092521
PNG
(3-((3-Fluoro-phenyl)-{[(3-fluoro-phenyl)-methoxyca...)
Show SMILES COC(=O)C12CN(C)CC(C(N(C)C1c1cccc(F)c1)c1cccc(F)c1)(C(=O)OC)C2=O |TLB:12:11:32:6.5.8,21:10:32:6.5.8,14:13:32:6.5.8|
Show InChI InChI=1S/C25H26F2N2O5/c1-28-13-24(22(31)33-3)19(15-7-5-9-17(26)11-15)29(2)20(16-8-6-10-18(27)12-16)25(14-28,21(24)30)23(32)34-4/h5-12,19-20H,13-14H2,1-4H3
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73.6n/an/an/an/an/an/an/an/a



Temple University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 312: 220-30 (2005)


Article DOI: 10.1124/jpet.104.073668
BindingDB Entry DOI: 10.7270/Q26T0K6G
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50092521
PNG
(3-((3-Fluoro-phenyl)-{[(3-fluoro-phenyl)-methoxyca...)
Show SMILES COC(=O)C12CN(C)CC(C(N(C)C1c1cccc(F)c1)c1cccc(F)c1)(C(=O)OC)C2=O |TLB:12:11:32:6.5.8,21:10:32:6.5.8,14:13:32:6.5.8|
Show InChI InChI=1S/C25H26F2N2O5/c1-28-13-24(22(31)33-3)19(15-7-5-9-17(26)11-15)29(2)20(16-8-6-10-18(27)12-16)25(14-28,21(24)30)23(32)34-4/h5-12,19-20H,13-14H2,1-4H3
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248n/an/an/an/an/an/an/an/a



Temple University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 312: 220-30 (2005)


Article DOI: 10.1124/jpet.104.073668
BindingDB Entry DOI: 10.7270/Q26T0K6G
More data for this
Ligand-Target Pair