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Compile Data Set for Download or QSAR

Found 28 hits with Last Name = 'ekhlassi' and Initial = 'p'   
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
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372562
PNG
(CHEMBL255739)
Show SMILES CN(C)Cc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc1
Show InChI InChI=1S/C25H28N6O2/c1-16-12-17(2)31(29-16)23-14-22(27-25(28-23)21-11-6-18(3)33-21)26-24(32)13-19-7-9-20(10-8-19)15-30(4)5/h6-12,14H,13,15H2,1-5H3,(H,26,27,28,32)
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0.200n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372561
PNG
(CHEMBL255951)
Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)Cc2ccc(CN3CCOCC3)cc2)nc(n1)-c1ccc(C)o1
Show InChI InChI=1S/C27H30N6O3/c1-18-14-19(2)33(31-18)25-16-24(29-27(30-25)23-9-4-20(3)36-23)28-26(34)15-21-5-7-22(8-6-21)17-32-10-12-35-13-11-32/h4-9,14,16H,10-13,15,17H2,1-3H3,(H,28,29,30,34)
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0.800n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372573
PNG
(CHEMBL270655)
Show SMILES CCOc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccccn2)-n2nc(C)cc2C)cc1OC
Show InChI InChI=1S/C25H26N6O3/c1-5-34-20-10-9-18(13-21(20)33-4)14-24(32)27-22-15-23(31-17(3)12-16(2)30-31)29-25(28-22)19-8-6-7-11-26-19/h6-13,15H,5,14H2,1-4H3,(H,27,28,29,32)
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372576
PNG
(CHEMBL402071)
Show SMILES COc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccccn2)-n2nc(C)cc2C)cc1
Show InChI InChI=1S/C23H22N6O2/c1-15-12-16(2)29(28-15)21-14-20(26-23(27-21)19-6-4-5-11-24-19)25-22(30)13-17-7-9-18(31-3)10-8-17/h4-12,14H,13H2,1-3H3,(H,25,26,27,30)
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372575
PNG
(CHEMBL256382)
Show SMILES COc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccccn2)-c2nccs2)cc1
Show InChI InChI=1S/C21H17N5O2S/c1-28-15-7-5-14(6-8-15)12-19(27)25-18-13-17(21-23-10-11-29-21)24-20(26-18)16-4-2-3-9-22-16/h2-11,13H,12H2,1H3,(H,24,25,26,27)
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372574
PNG
(CHEMBL403525)
Show SMILES COc1cc(CC(=O)Nc2cc(nc(n2)-c2ccccn2)-n2nc(C)cc2C)cc(OC)c1
Show InChI InChI=1S/C24H24N6O3/c1-15-9-16(2)30(29-15)22-14-21(27-24(28-22)20-7-5-6-8-25-20)26-23(31)12-17-10-18(32-3)13-19(11-17)33-4/h5-11,13-14H,12H2,1-4H3,(H,26,27,28,31)
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372571
PNG
(CHEMBL270654)
Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)Cc2ccc(cc2)S(C)(=O)=O)nc(n1)-c1ccccn1
Show InChI InChI=1S/C23H22N6O3S/c1-15-12-16(2)29(28-15)21-14-20(26-23(27-21)19-6-4-5-11-24-19)25-22(30)13-17-7-9-18(10-8-17)33(3,31)32/h4-12,14H,13H2,1-3H3,(H,25,26,27,30)
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372569
PNG
(CHEMBL257670)
Show SMILES COc1cc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc(OC)c1
Show InChI InChI=1S/C24H25N5O4/c1-14-8-15(2)29(28-14)22-13-21(26-24(27-22)20-7-6-16(3)33-20)25-23(30)11-17-9-18(31-4)12-19(10-17)32-5/h6-10,12-13H,11H2,1-5H3,(H,25,26,27,30)
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2n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372570
PNG
(CHEMBL404193)
Show SMILES COc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc1OC
Show InChI InChI=1S/C24H25N5O4/c1-14-10-15(2)29(28-14)22-13-21(26-24(27-22)19-8-6-16(3)33-19)25-23(30)12-17-7-9-18(31-4)20(11-17)32-5/h6-11,13H,12H2,1-5H3,(H,25,26,27,30)
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2n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372563
PNG
(CHEMBL402398)
Show SMILES CN(C)c1ccc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc1
Show InChI InChI=1S/C24H26N6O2/c1-15-12-16(2)30(28-15)22-14-21(26-24(27-22)20-11-6-17(3)32-20)25-23(31)13-18-7-9-19(10-8-18)29(4)5/h6-12,14H,13H2,1-5H3,(H,25,26,27,31)
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2n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372566
PNG
(CHEMBL270880)
Show SMILES COc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc1F
Show InChI InChI=1S/C23H22FN5O3/c1-13-9-14(2)29(28-13)21-12-20(26-23(27-21)19-7-5-15(3)32-19)25-22(30)11-16-6-8-18(31-4)17(24)10-16/h5-10,12H,11H2,1-4H3,(H,25,26,27,30)
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3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372572
PNG
(CHEMBL429420)
Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)Cc2cc(C)cc(C)c2)nc(n1)-c1ccccn1
Show InChI InChI=1S/C24H24N6O/c1-15-9-16(2)11-19(10-15)13-23(31)26-21-14-22(30-18(4)12-17(3)29-30)28-24(27-21)20-7-5-6-8-25-20/h5-12,14H,13H2,1-4H3,(H,26,27,28,31)
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3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372565
PNG
(CHEMBL401865)
Show SMILES COc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc1C
Show InChI InChI=1S/C24H25N5O3/c1-14-10-18(7-9-19(14)31-5)12-23(30)25-21-13-22(29-16(3)11-15(2)28-29)27-24(26-21)20-8-6-17(4)32-20/h6-11,13H,12H2,1-5H3,(H,25,26,27,30)
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3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372560
PNG
(CHEMBL428072)
Show SMILES COc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc1
Show InChI InChI=1S/C23H23N5O3/c1-14-11-15(2)28(27-14)21-13-20(25-23(26-21)19-10-5-16(3)31-19)24-22(29)12-17-6-8-18(30-4)9-7-17/h5-11,13H,12H2,1-4H3,(H,24,25,26,29)
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4n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372567
PNG
(CHEMBL255569)
Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)Cc2ccc(F)c(F)c2)nc(n1)-c1ccc(C)o1
Show InChI InChI=1S/C22H19F2N5O2/c1-12-8-13(2)29(28-12)20-11-19(26-22(27-20)18-7-4-14(3)31-18)25-21(30)10-15-5-6-16(23)17(24)9-15/h4-9,11H,10H2,1-3H3,(H,25,26,27,30)
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5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372568
PNG
(CHEMBL271055)
Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)Cc2cc(F)cc(F)c2)nc(n1)-c1ccc(C)o1
Show InChI InChI=1S/C22H19F2N5O2/c1-12-6-13(2)29(28-12)20-11-19(26-22(27-20)18-5-4-14(3)31-18)25-21(30)9-15-7-16(23)10-17(24)8-15/h4-8,10-11H,9H2,1-3H3,(H,25,26,27,30)
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5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372564
PNG
(CHEMBL257417)
Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)Cc2ccc(NS(C)(=O)=O)cc2)nc(n1)-c1ccc(C)o1
Show InChI InChI=1S/C23H24N6O4S/c1-14-11-15(2)29(27-14)21-13-20(25-23(26-21)19-10-5-16(3)33-19)24-22(30)12-17-6-8-18(9-7-17)28-34(4,31)32/h5-11,13,28H,12H2,1-4H3,(H,24,25,26,30)
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5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372577
PNG
(CHEMBL409700)
Show SMILES COc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-c2nccs2)cc1
Show InChI InChI=1S/C21H18N4O3S/c1-13-3-8-17(28-13)20-23-16(21-22-9-10-29-21)12-18(25-20)24-19(26)11-14-4-6-15(27-2)7-5-14/h3-10,12H,11H2,1-2H3,(H,23,24,25,26)
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6n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372578
PNG
(CHEMBL272924)
Show SMILES COc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2cccn2)cc1
Show InChI InChI=1S/C21H19N5O3/c1-14-4-9-17(29-14)21-24-18(13-19(25-21)26-11-3-10-22-26)23-20(27)12-15-5-7-16(28-2)8-6-15/h3-11,13H,12H2,1-2H3,(H,23,24,25,27)
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10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372571
PNG
(CHEMBL270654)
Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)Cc2ccc(cc2)S(C)(=O)=O)nc(n1)-c1ccccn1
Show InChI InChI=1S/C23H22N6O3S/c1-15-12-16(2)29(28-15)21-14-20(26-23(27-21)19-6-4-5-11-24-19)25-22(30)13-17-7-9-18(10-8-17)33(3,31)32/h4-12,14H,13H2,1-3H3,(H,25,26,27,30)
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n/an/a 100n/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells by cAMP assay


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372574
PNG
(CHEMBL403525)
Show SMILES COc1cc(CC(=O)Nc2cc(nc(n2)-c2ccccn2)-n2nc(C)cc2C)cc(OC)c1
Show InChI InChI=1S/C24H24N6O3/c1-15-9-16(2)30(29-15)22-14-21(27-24(28-22)20-7-5-6-8-25-20)26-23(31)12-17-10-18(32-3)13-19(11-17)33-4/h5-11,13-14H,12H2,1-4H3,(H,26,27,28,31)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372576
PNG
(CHEMBL402071)
Show SMILES COc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccccn2)-n2nc(C)cc2C)cc1
Show InChI InChI=1S/C23H22N6O2/c1-15-12-16(2)29(28-15)21-14-20(26-23(27-21)19-6-4-5-11-24-19)25-22(30)13-17-7-9-18(31-3)10-8-17/h4-12,14H,13H2,1-3H3,(H,25,26,27,30)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50372569
PNG
(CHEMBL257670)
Show SMILES COc1cc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc(OC)c1
Show InChI InChI=1S/C24H25N5O4/c1-14-8-15(2)29(28-14)22-13-21(26-24(27-22)20-7-6-16(3)33-20)25-23(30)11-17-9-18(31-4)12-19(10-17)32-5/h6-10,12-13H,11H2,1-5H3,(H,25,26,27,30)
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n/an/a>3.00E+3n/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK cells assessed as effect on electric current by patch clamp assay


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372569
PNG
(CHEMBL257670)
Show SMILES COc1cc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc(OC)c1
Show InChI InChI=1S/C24H25N5O4/c1-14-8-15(2)29(28-14)22-13-21(26-24(27-22)20-7-6-16(3)33-20)25-23(30)11-17-9-18(31-4)12-19(10-17)32-5/h6-10,12-13H,11H2,1-5H3,(H,25,26,27,30)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50372569
PNG
(CHEMBL257670)
Show SMILES COc1cc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc(OC)c1
Show InChI InChI=1S/C24H25N5O4/c1-14-8-15(2)29(28-14)22-13-21(26-24(27-22)20-7-6-16(3)33-20)25-23(30)11-17-9-18(31-4)12-19(10-17)32-5/h6-10,12-13H,11H2,1-5H3,(H,25,26,27,30)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372573
PNG
(CHEMBL270655)
Show SMILES CCOc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccccn2)-n2nc(C)cc2C)cc1OC
Show InChI InChI=1S/C25H26N6O3/c1-5-34-20-10-9-18(13-21(20)33-4)14-24(32)27-22-15-23(31-17(3)12-16(2)30-31)29-25(28-22)19-8-6-7-11-26-19/h6-13,15H,5,14H2,1-4H3,(H,27,28,29,32)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372571
PNG
(CHEMBL270654)
Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)Cc2ccc(cc2)S(C)(=O)=O)nc(n1)-c1ccccn1
Show InChI InChI=1S/C23H22N6O3S/c1-15-12-16(2)29(28-15)21-14-20(26-23(27-21)19-6-4-5-11-24-19)25-22(30)13-17-7-9-18(10-8-17)33(3,31)32/h4-12,14H,13H2,1-3H3,(H,25,26,27,30)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372572
PNG
(CHEMBL429420)
Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)Cc2cc(C)cc(C)c2)nc(n1)-c1ccccn1
Show InChI InChI=1S/C24H24N6O/c1-15-9-16(2)11-19(10-15)13-23(31)26-21-14-22(30-18(4)12-17(3)29-30)28-24(27-21)20-7-5-6-8-25-20/h5-12,14H,13H2,1-4H3,(H,26,27,28,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair