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PubChem AID 2356

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
Delta-type opioid receptor


(Homo sapiens (human))
BDBM54811
PNG
(7-chloranyl-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidin...)
Show SMILES Clc1ncnc2n(-c3ccccc3)c(=S)sc12
Show InChI InChI=1S/C11H6ClN3S2/c12-9-8-10(14-6-13-9)15(11(16)17-8)7-4-2-1-3-5-7/h1-6H
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n/an/a 4.70E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics Source Affiliation: Sanford-Burnham Medical Research Institute Network: NIH Molecular Lib...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB808D
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM43416
PNG
(MLS000375336 | N-[1-(1-adamantyl)ethyl]-2-(4,5-dic...)
Show SMILES CC(NC(=O)Cn1ncc(Cl)c(Cl)c1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C18H23Cl2N3O2/c1-10(18-5-11-2-12(6-18)4-13(3-11)7-18)22-15(24)9-23-17(25)16(20)14(19)8-21-23/h8,10-13H,2-7,9H2,1H3,(H,22,24)
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n/an/a 6.48E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics Source Affiliation: Sanford-Burnham Medical Research Institute Network: NIH Molecular Lib...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB808D
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM54838
PNG
(5-chloranyl-2-ethylsulfonyl-N-[4-[methyl(phenyl)su...)
Show SMILES CCS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(cc1)S(=O)(=O)N(C)c1ccccc1
Show InChI InChI=1S/C20H19ClN4O5S2/c1-3-31(27,28)20-22-13-17(21)18(24-20)19(26)23-14-9-11-16(12-10-14)32(29,30)25(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,23,26)
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n/an/a 9.44E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics Source Affiliation: Sanford-Burnham Medical Research Institute Network: NIH Molecular Lib...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB808D
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM47164
PNG
((4,5-dibromo-6-oxopyridazin-1-yl)methyl 4-fluorobe...)
Show SMILES Fc1ccc(cc1)C(=O)OCn1ncc(Br)c(Br)c1=O
Show InChI InChI=1S/C12H7Br2FN2O3/c13-9-5-16-17(11(18)10(9)14)6-20-12(19)7-1-3-8(15)4-2-7/h1-5H,6H2
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n/an/a 1.03E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics Source Affiliation: Sanford-Burnham Medical Research Institute Network: NIH Molecular Lib...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB808D
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM54818
PNG
((7-chloro-4-nitro-benzofurazan-5-yl)-methyl-amine ...)
Show SMILES CNc1cc(Cl)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C7H5ClN4O3/c1-9-4-2-3(8)5-6(11-15-10-5)7(4)12(13)14/h2,9H,1H3
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n/an/a 1.04E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics Source Affiliation: Sanford-Burnham Medical Research Institute Network: NIH Molecular Lib...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB808D
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM54799
PNG
(2-(2,3,4,5,6-pentafluorophenyl)-1-benzopyran-4-one...)
Show SMILES Fc1c(F)c(F)c(c(F)c1F)-c1cc(=O)c2ccccc2o1
Show InChI InChI=1S/C15H5F5O2/c16-11-10(12(17)14(19)15(20)13(11)18)9-5-7(21)6-3-1-2-4-8(6)22-9/h1-5H
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n/an/a 1.07E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics Source Affiliation: Sanford-Burnham Medical Research Institute Network: NIH Molecular Lib...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB808D
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM54839
PNG
(2-benzylsulfonyl-5-chloro-N-(4-ethylphenyl)pyrimid...)
Show SMILES CCc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C20H18ClN3O3S/c1-2-14-8-10-16(11-9-14)23-19(25)18-17(21)12-22-20(24-18)28(26,27)13-15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H,23,25)
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n/an/a 1.19E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics Source Affiliation: Sanford-Burnham Medical Research Institute Network: NIH Molecular Lib...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB808D
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM54823
PNG
(4,5-bis(chloranyl)-2-[2-(2,3-dihydroindol-1-yl)-2-...)
Show SMILES Clc1cnn(CC(=O)N2CCc3ccccc23)c(=O)c1Cl
Show InChI InChI=1S/C14H11Cl2N3O2/c15-10-7-17-19(14(21)13(10)16)8-12(20)18-6-5-9-3-1-2-4-11(9)18/h1-4,7H,5-6,8H2
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n/an/a 1.47E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics Source Affiliation: Sanford-Burnham Medical Research Institute Network: NIH Molecular Lib...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB808D
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM54829
PNG
(2-(7-Chloro-4-nitro-benzo[1,2,5]oxadiazol-5-ylamin...)
Show SMILES [O-]c1ccccc1Nc1cc(Cl)c2[nH+]onc2c1[N+]([O-])=O
Show InChI InChI=1S/C12H7ClN4O4/c13-6-5-8(14-7-3-1-2-4-9(7)18)12(17(19)20)11-10(6)15-21-16-11/h1-5,14,18H
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n/an/a 1.47E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics Source Affiliation: Sanford-Burnham Medical Research Institute Network: NIH Molecular Lib...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB808D
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM54798
PNG
((5Z)-2-azanylidene-5-[(2-methyl-1H-indol-3-yl)meth...)
Show SMILES Cc1[nH]c2ccccc2c1\C=C1/SC(=N)N(C1=O)c1nccs1
Show InChI InChI=1S/C16H12N4OS2/c1-9-11(10-4-2-3-5-12(10)19-9)8-13-14(21)20(15(17)23-13)16-18-6-7-22-16/h2-8,17,19H,1H3/b13-8-,17-15?
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n/an/a 2.34E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics Source Affiliation: Sanford-Burnham Medical Research Institute Network: NIH Molecular Lib...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB808D
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM54834
PNG
((3-asaryl-1-methyl-propyl)-(3,3-diphenylpropyl)ami...)
Show SMILES COc1cc(OC)c(OC)cc1CCC(C)NCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H35NO3/c1-21(15-16-24-19-27(31-3)28(32-4)20-26(24)30-2)29-18-17-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,19-21,25,29H,15-18H2,1-4H3
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n/an/a 2.44E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics Source Affiliation: Sanford-Burnham Medical Research Institute Network: NIH Molecular Lib...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB808D
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM33119
PNG
(2-({7-[(1-methyl-1H-imidazol-2-yl)thio]-4-nitro-2,...)
Show SMILES CCC(=O)OCCNc1cc(Sc2nccn2C)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C15H16N6O5S/c1-3-11(22)25-7-5-16-9-8-10(27-15-17-4-6-20(15)2)12-13(19-26-18-12)14(9)21(23)24/h4,6,8,16H,3,5,7H2,1-2H3
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n/an/a 2.97E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics Source Affiliation: Sanford-Burnham Medical Research Institute Network: NIH Molecular Lib...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB808D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%