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Compile Data Set for Download or QSAR

Found 144 hits Enz. Inhib. hit(s) with all data for entry = 50031549   
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
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315206
PNG
((R)-2-(6-fluoro-3-(1-(thiazol-2-yl)ethyl)-1H-inden...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2cc(F)ccc12)c1nccs1
Show InChI InChI=1S/C18H21FN2S/c1-12(18-20-7-9-22-18)17-13(6-8-21(2)3)10-14-11-15(19)4-5-16(14)17/h4-5,7,9,11-12H,6,8,10H2,1-3H3/t12-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315205
PNG
((R)-2-(6-fluoro-3-(1-(3-methoxypyrazin-2-yl)ethyl)...)
Show SMILES COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(F)ccc12
Show InChI InChI=1S/C20H24FN3O/c1-13(19-20(25-4)23-9-8-22-19)18-14(7-10-24(2)3)11-15-12-16(21)5-6-17(15)18/h5-6,8-9,12-13H,7,10-11H2,1-4H3/t13-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315198
PNG
(2-(6-fluoro-3-((3-methoxypyrazin-2-yl)methyl)-1H-i...)
Show SMILES COc1nccnc1CC1=C(CCN(C)C)Cc2cc(F)ccc12
Show InChI InChI=1S/C19H22FN3O/c1-23(2)9-6-13-10-14-11-15(20)4-5-16(14)17(13)12-18-19(24-3)22-8-7-21-18/h4-5,7-8,11H,6,9-10,12H2,1-3H3
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0.800n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315191
PNG
((R)-N,N-dimethyl-2-(3-(1-(thiazol-2-yl)ethyl)-1H-i...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1nccs1
Show InChI InChI=1S/C18H22N2S/c1-13(18-19-9-11-21-18)17-15(8-10-20(2)3)12-14-6-4-5-7-16(14)17/h4-7,9,11,13H,8,10,12H2,1-3H3/t13-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315190
PNG
((R)-2-(3-(1-(3-methoxypyrazin-2-yl)ethyl)-1H-inden...)
Show SMILES COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2ccccc12
Show InChI InChI=1S/C20H25N3O/c1-14(19-20(24-4)22-11-10-21-19)18-16(9-12-23(2)3)13-15-7-5-6-8-17(15)18/h5-8,10-11,14H,9,12-13H2,1-4H3/t14-/m1/s1
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50297308
PNG
((-)-Dimethyl-{2-[3-((R)-1-pyrazin-2-yl-ethyl)-1H-i...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1cnccn1
Show InChI InChI=1S/C19H23N3/c1-14(18-13-20-9-10-21-18)19-16(8-11-22(2)3)12-15-6-4-5-7-17(15)19/h4-7,9-10,13-14H,8,11-12H2,1-3H3/t14-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315204
PNG
((R)-2-(6-methoxy-3-(1-(3-methoxypyrazin-2-yl)ethyl...)
Show SMILES COc1ccc2C([C@@H](C)c3nccnc3OC)=C(CCN(C)C)Cc2c1
Show InChI InChI=1S/C21H27N3O2/c1-14(20-21(26-5)23-10-9-22-20)19-15(8-11-24(2)3)12-16-13-17(25-4)6-7-18(16)19/h6-7,9-10,13-14H,8,11-12H2,1-5H3/t14-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315196
PNG
(2-(6-fluoro-3-(pyrazin-2-ylmethyl)-1H-inden-2-yl)-...)
Show SMILES CN(C)CCC1=C(Cc2cnccn2)c2ccc(F)cc2C1
Show InChI InChI=1S/C18H20FN3/c1-22(2)8-5-13-9-14-10-15(19)3-4-17(14)18(13)11-16-12-20-6-7-21-16/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3
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1.40n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315195
PNG
(2-(6-chloro-3-(pyrazin-2-ylmethyl)-1H-inden-2-yl)-...)
Show SMILES CN(C)CCC1=C(Cc2cnccn2)c2ccc(Cl)cc2C1
Show InChI InChI=1S/C18H20ClN3/c1-22(2)8-5-13-9-14-10-15(19)3-4-17(14)18(13)11-16-12-20-6-7-21-16/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3
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1.40n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315197
PNG
(2-(6-chloro-3-((3-methoxypyrazin-2-yl)methyl)-1H-i...)
Show SMILES COc1nccnc1CC1=C(CCN(C)C)Cc2cc(Cl)ccc12
Show InChI InChI=1S/C19H22ClN3O/c1-23(2)9-6-13-10-14-11-15(20)4-5-16(14)17(13)12-18-19(24-3)22-8-7-21-18/h4-5,7-8,11H,6,9-10,12H2,1-3H3
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1.5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315200
PNG
(2-(6-fluoro-3-(pyridazin-3-ylmethyl)-1H-inden-2-yl...)
Show SMILES CN(C)CCC1=C(Cc2cccnn2)c2ccc(F)cc2C1
Show InChI InChI=1S/C18H20FN3/c1-22(2)9-7-13-10-14-11-15(19)5-6-17(14)18(13)12-16-4-3-8-20-21-16/h3-6,8,11H,7,9-10,12H2,1-2H3
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1.70n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315199
PNG
(2-(6-chloro-3-(pyridazin-3-ylmethyl)-1H-inden-2-yl...)
Show SMILES CN(C)CCC1=C(Cc2cccnn2)c2ccc(Cl)cc2C1
Show InChI InChI=1S/C18H20ClN3/c1-22(2)9-7-13-10-14-11-15(19)5-6-17(14)18(13)12-16-4-3-8-20-21-16/h3-6,8,11H,7,9-10,12H2,1-2H3
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2.10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315187
PNG
(2-(3-((3-methoxypyrazin-2-yl)methyl)-1H-inden-2-yl...)
Show SMILES COc1nccnc1CC1=C(CCN(C)C)Cc2ccccc12
Show InChI InChI=1S/C19H23N3O/c1-22(2)11-8-15-12-14-6-4-5-7-16(14)17(15)13-18-19(23-3)21-10-9-20-18/h4-7,9-10H,8,11-13H2,1-3H3
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2.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315207
PNG
((R)-N,N-dimethyl-2-(6-methyl-3-(1-(thiazol-2-yl)et...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2cc(C)ccc12)c1nccs1
Show InChI InChI=1S/C19H24N2S/c1-13-5-6-17-16(11-13)12-15(7-9-21(3)4)18(17)14(2)19-20-8-10-22-19/h5-6,8,10-11,14H,7,9,12H2,1-4H3/t14-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315208
PNG
((R)-2-(6-methoxy-3-(1-(thiazol-2-yl)ethyl)-1H-inde...)
Show SMILES COc1ccc2C([C@@H](C)c3nccs3)=C(CCN(C)C)Cc2c1
Show InChI InChI=1S/C19H24N2OS/c1-13(19-20-8-10-23-19)18-14(7-9-21(2)3)11-15-12-16(22-4)5-6-17(15)18/h5-6,8,10,12-13H,7,9,11H2,1-4H3/t13-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315203
PNG
((R)-2-(3-(1-(3-methoxypyrazin-2-yl)ethyl)-6-methyl...)
Show SMILES COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(C)ccc12
Show InChI InChI=1S/C21H27N3O/c1-14-6-7-18-17(12-14)13-16(8-11-24(3)4)19(18)15(2)20-21(25-5)23-10-9-22-20/h6-7,9-10,12,15H,8,11,13H2,1-5H3/t15-/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315202
PNG
((R)-2-(6-methoxy-3-(1-(pyrazin-2-yl)ethyl)-1H-inde...)
Show SMILES COc1ccc2C([C@@H](C)c3cnccn3)=C(CCN(C)C)Cc2c1
Show InChI InChI=1S/C20H25N3O/c1-14(19-13-21-8-9-22-19)20-15(7-10-23(2)3)11-16-12-17(24-4)5-6-18(16)20/h5-6,8-9,12-14H,7,10-11H2,1-4H3/t14-/m0/s1
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3.10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315192
PNG
((R)-N,N-dimethyl-2-(3-(1-(4-methylthiazol-2-yl)eth...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1nc(C)cs1
Show InChI InChI=1S/C19H24N2S/c1-13-12-22-19(20-13)14(2)18-16(9-10-21(3)4)11-15-7-5-6-8-17(15)18/h5-8,12,14H,9-11H2,1-4H3/t14-/m1/s1
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3.10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50297305
PNG
(CHEMBL559251 | Dimethyl-[2-(3-pyrazin-2ylmethyl-1H...)
Show SMILES CN(C)CCC1=C(Cc2cnccn2)c2ccccc2C1
Show InChI InChI=1S/C18H21N3/c1-21(2)10-7-15-11-14-5-3-4-6-17(14)18(15)12-16-13-19-8-9-20-16/h3-6,8-9,13H,7,10-12H2,1-2H3
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4n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315201
PNG
((R)-N,N-dimethyl-2-(6-methyl-3-(1-(pyrazin-2-yl)et...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2cc(C)ccc12)c1cnccn1
Show InChI InChI=1S/C20H25N3/c1-14-5-6-18-17(11-14)12-16(7-10-23(3)4)20(18)15(2)19-13-21-8-9-22-19/h5-6,8-9,11,13,15H,7,10,12H2,1-4H3/t15-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315188
PNG
(CHEMBL1090197 | N,N-dimethyl-2-(3-(pyridazin-3-ylm...)
Show SMILES CN(C)CCC1=C(Cc2cccnn2)c2ccccc2C1
Show InChI InChI=1S/C18H21N3/c1-21(2)11-9-15-12-14-6-3-4-8-17(14)18(15)13-16-7-5-10-19-20-16/h3-8,10H,9,11-13H2,1-2H3
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7.70n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315194
PNG
(2-(6-methoxy-3-(pyrazin-2-ylmethyl)-1H-inden-2-yl)...)
Show SMILES COc1ccc2C(Cc3cnccn3)=C(CCN(C)C)Cc2c1
Show InChI InChI=1S/C19H23N3O/c1-22(2)9-6-14-10-15-11-17(23-3)4-5-18(15)19(14)12-16-13-20-7-8-21-16/h4-5,7-8,11,13H,6,9-10,12H2,1-3H3
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8.90n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315193
PNG
(CHEMBL1092600 | N,N-dimethyl-2-(6-methyl-3-(pyrazi...)
Show SMILES CN(C)CCC1=C(Cc2cnccn2)c2ccc(C)cc2C1
Show InChI InChI=1S/C19H23N3/c1-14-4-5-18-16(10-14)11-15(6-9-22(2)3)19(18)12-17-13-20-7-8-21-17/h4-5,7-8,10,13H,6,9,11-12H2,1-3H3
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11.9n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315184
PNG
(CHEMBL1088882 | N,N-dimethyl-2-(3-((6-methylpyrazi...)
Show SMILES CN(C)CCC1=C(Cc2cncc(C)n2)c2ccccc2C1
Show InChI InChI=1S/C19H23N3/c1-14-12-20-13-17(21-14)11-19-16(8-9-22(2)3)10-15-6-4-5-7-18(15)19/h4-7,12-13H,8-11H2,1-3H3
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12n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315189
PNG
(CHEMBL1090198 | N,N-dimethyl-2-(3-(pyrimidin-2-ylm...)
Show SMILES CN(C)CCC1=C(Cc2ncccn2)c2ccccc2C1
Show InChI InChI=1S/C18H21N3/c1-21(2)11-8-15-12-14-6-3-4-7-16(14)17(15)13-18-19-9-5-10-20-18/h3-7,9-10H,8,11-13H2,1-2H3
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15n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315186
PNG
(CHEMBL1088899 | N,N-dimethyl-2-(3-((5-methylpyrazi...)
Show SMILES CN(C)CCC1=C(Cc2cnc(C)cn2)c2ccccc2C1
Show InChI InChI=1S/C19H23N3/c1-14-12-21-17(13-20-14)11-19-16(8-9-22(2)3)10-15-6-4-5-7-18(15)19/h4-7,12-13H,8-11H2,1-3H3
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35n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50315185
PNG
(CHEMBL1088898 | N,N-dimethyl-2-(3-((3-methylpyrazi...)
Show SMILES CN(C)CCC1=C(Cc2nccnc2C)c2ccccc2C1
Show InChI InChI=1S/C19H23N3/c1-14-19(21-10-9-20-14)13-18-16(8-11-22(2)3)12-15-6-4-5-7-17(15)18/h4-7,9-10H,8,11-13H2,1-3H3
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63n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315199
PNG
(2-(6-chloro-3-(pyridazin-3-ylmethyl)-1H-inden-2-yl...)
Show SMILES CN(C)CCC1=C(Cc2cccnn2)c2ccc(Cl)cc2C1
Show InChI InChI=1S/C18H20ClN3/c1-22(2)9-7-13-10-14-11-15(19)5-6-17(14)18(13)12-16-4-3-8-20-21-16/h3-6,8,11H,7,9-10,12H2,1-2H3
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380n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315193
PNG
(CHEMBL1092600 | N,N-dimethyl-2-(6-methyl-3-(pyrazi...)
Show SMILES CN(C)CCC1=C(Cc2cnccn2)c2ccc(C)cc2C1
Show InChI InChI=1S/C19H23N3/c1-14-4-5-18-16(10-14)11-15(6-9-22(2)3)19(18)12-17-13-20-7-8-21-17/h4-5,7-8,10,13H,6,9,11-12H2,1-3H3
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890n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315196
PNG
(2-(6-fluoro-3-(pyrazin-2-ylmethyl)-1H-inden-2-yl)-...)
Show SMILES CN(C)CCC1=C(Cc2cnccn2)c2ccc(F)cc2C1
Show InChI InChI=1S/C18H20FN3/c1-22(2)8-5-13-9-14-10-15(19)3-4-17(14)18(13)11-16-12-20-6-7-21-16/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3
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950n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315206
PNG
((R)-2-(6-fluoro-3-(1-(thiazol-2-yl)ethyl)-1H-inden...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2cc(F)ccc12)c1nccs1
Show InChI InChI=1S/C18H21FN2S/c1-12(18-20-7-9-22-18)17-13(6-8-21(2)3)10-14-11-15(19)4-5-16(14)17/h4-5,7,9,11-12H,6,8,10H2,1-3H3/t12-/m1/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315197
PNG
(2-(6-chloro-3-((3-methoxypyrazin-2-yl)methyl)-1H-i...)
Show SMILES COc1nccnc1CC1=C(CCN(C)C)Cc2cc(Cl)ccc12
Show InChI InChI=1S/C19H22ClN3O/c1-23(2)9-6-13-10-14-11-15(20)4-5-16(14)17(13)12-18-19(24-3)22-8-7-21-18/h4-5,7-8,11H,6,9-10,12H2,1-3H3
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1.30E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315195
PNG
(2-(6-chloro-3-(pyrazin-2-ylmethyl)-1H-inden-2-yl)-...)
Show SMILES CN(C)CCC1=C(Cc2cnccn2)c2ccc(Cl)cc2C1
Show InChI InChI=1S/C18H20ClN3/c1-22(2)8-5-13-9-14-10-15(19)3-4-17(14)18(13)11-16-12-20-6-7-21-16/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3
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1.40E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50315197
PNG
(2-(6-chloro-3-((3-methoxypyrazin-2-yl)methyl)-1H-i...)
Show SMILES COc1nccnc1CC1=C(CCN(C)C)Cc2cc(Cl)ccc12
Show InChI InChI=1S/C19H22ClN3O/c1-23(2)9-6-13-10-14-11-15(20)4-5-16(14)17(13)12-18-19(24-3)22-8-7-21-18/h4-5,7-8,11H,6,9-10,12H2,1-3H3
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2.00E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at M1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50315191
PNG
((R)-N,N-dimethyl-2-(3-(1-(thiazol-2-yl)ethyl)-1H-i...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1nccs1
Show InChI InChI=1S/C18H22N2S/c1-13(18-19-9-11-21-18)17-15(8-10-20(2)3)12-14-6-4-5-7-16(14)17/h4-7,9,11,13H,8,10,12H2,1-3H3/t13-/m1/s1
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2.40E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at M1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50297305
PNG
(CHEMBL559251 | Dimethyl-[2-(3-pyrazin-2ylmethyl-1H...)
Show SMILES CN(C)CCC1=C(Cc2cnccn2)c2ccccc2C1
Show InChI InChI=1S/C18H21N3/c1-21(2)10-7-15-11-14-5-3-4-6-17(14)18(15)12-16-13-19-8-9-20-16/h3-6,8-9,13H,7,10-12H2,1-2H3
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>3.00E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315184
PNG
(CHEMBL1088882 | N,N-dimethyl-2-(3-((6-methylpyrazi...)
Show SMILES CN(C)CCC1=C(Cc2cncc(C)n2)c2ccccc2C1
Show InChI InChI=1S/C19H23N3/c1-14-12-20-13-17(21-14)11-19-16(8-9-22(2)3)10-15-6-4-5-7-18(15)19/h4-7,12-13H,8-11H2,1-3H3
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>3.00E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315185
PNG
(CHEMBL1088898 | N,N-dimethyl-2-(3-((3-methylpyrazi...)
Show SMILES CN(C)CCC1=C(Cc2nccnc2C)c2ccccc2C1
Show InChI InChI=1S/C19H23N3/c1-14-19(21-10-9-20-14)13-18-16(8-11-22(2)3)12-15-6-4-5-7-17(15)18/h4-7,9-10H,8,11-13H2,1-3H3
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>3.00E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315186
PNG
(CHEMBL1088899 | N,N-dimethyl-2-(3-((5-methylpyrazi...)
Show SMILES CN(C)CCC1=C(Cc2cnc(C)cn2)c2ccccc2C1
Show InChI InChI=1S/C19H23N3/c1-14-12-21-17(13-20-14)11-19-16(8-9-22(2)3)10-15-6-4-5-7-18(15)19/h4-7,12-13H,8-11H2,1-3H3
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>3.00E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315187
PNG
(2-(3-((3-methoxypyrazin-2-yl)methyl)-1H-inden-2-yl...)
Show SMILES COc1nccnc1CC1=C(CCN(C)C)Cc2ccccc12
Show InChI InChI=1S/C19H23N3O/c1-22(2)11-8-15-12-14-6-4-5-7-16(14)17(15)13-18-19(23-3)21-10-9-20-18/h4-7,9-10H,8,11-13H2,1-3H3
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>3.00E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315188
PNG
(CHEMBL1090197 | N,N-dimethyl-2-(3-(pyridazin-3-ylm...)
Show SMILES CN(C)CCC1=C(Cc2cccnn2)c2ccccc2C1
Show InChI InChI=1S/C18H21N3/c1-21(2)11-9-15-12-14-6-3-4-8-17(14)18(15)13-16-7-5-10-19-20-16/h3-8,10H,9,11-13H2,1-2H3
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>3.00E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315189
PNG
(CHEMBL1090198 | N,N-dimethyl-2-(3-(pyrimidin-2-ylm...)
Show SMILES CN(C)CCC1=C(Cc2ncccn2)c2ccccc2C1
Show InChI InChI=1S/C18H21N3/c1-21(2)11-8-15-12-14-6-3-4-7-16(14)17(15)13-18-19-9-5-10-20-18/h3-7,9-10H,8,11-13H2,1-2H3
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>3.00E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50297308
PNG
((-)-Dimethyl-{2-[3-((R)-1-pyrazin-2-yl-ethyl)-1H-i...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1cnccn1
Show InChI InChI=1S/C19H23N3/c1-14(18-13-20-9-10-21-18)19-16(8-11-22(2)3)12-15-6-4-5-7-17(15)19/h4-7,9-10,13-14H,8,11-12H2,1-3H3/t14-/m0/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315190
PNG
((R)-2-(3-(1-(3-methoxypyrazin-2-yl)ethyl)-1H-inden...)
Show SMILES COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2ccccc12
Show InChI InChI=1S/C20H25N3O/c1-14(19-20(24-4)22-11-10-21-19)18-16(9-12-23(2)3)13-15-7-5-6-8-17(15)18/h5-8,10-11,14H,9,12-13H2,1-4H3/t14-/m1/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315191
PNG
((R)-N,N-dimethyl-2-(3-(1-(thiazol-2-yl)ethyl)-1H-i...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1nccs1
Show InChI InChI=1S/C18H22N2S/c1-13(18-19-9-11-21-18)17-15(8-10-20(2)3)12-14-6-4-5-7-16(14)17/h4-7,9,11,13H,8,10,12H2,1-3H3/t13-/m1/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315192
PNG
((R)-N,N-dimethyl-2-(3-(1-(4-methylthiazol-2-yl)eth...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1nc(C)cs1
Show InChI InChI=1S/C19H24N2S/c1-13-12-22-19(20-13)14(2)18-16(9-10-21(3)4)11-15-7-5-6-8-17(15)18/h5-8,12,14H,9-11H2,1-4H3/t14-/m1/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315198
PNG
(2-(6-fluoro-3-((3-methoxypyrazin-2-yl)methyl)-1H-i...)
Show SMILES COc1nccnc1CC1=C(CCN(C)C)Cc2cc(F)ccc12
Show InChI InChI=1S/C19H22FN3O/c1-23(2)9-6-13-10-14-11-15(20)4-5-16(14)17(13)12-18-19(24-3)22-8-7-21-18/h4-5,7-8,11H,6,9-10,12H2,1-3H3
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>3.00E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315208
PNG
((R)-2-(6-methoxy-3-(1-(thiazol-2-yl)ethyl)-1H-inde...)
Show SMILES COc1ccc2C([C@@H](C)c3nccs3)=C(CCN(C)C)Cc2c1
Show InChI InChI=1S/C19H24N2OS/c1-13(19-20-8-10-23-19)18-14(7-9-21(2)3)11-15-12-16(22-4)5-6-17(15)18/h5-6,8,10,12-13H,7,9,11H2,1-4H3/t13-/m1/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315207
PNG
((R)-N,N-dimethyl-2-(6-methyl-3-(1-(thiazol-2-yl)et...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2cc(C)ccc12)c1nccs1
Show InChI InChI=1S/C19H24N2S/c1-13-5-6-17-16(11-13)12-15(7-9-21(3)4)18(17)14(2)19-20-8-10-22-19/h5-6,8,10-11,14H,7,9,12H2,1-4H3/t14-/m1/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50315205
PNG
((R)-2-(6-fluoro-3-(1-(3-methoxypyrazin-2-yl)ethyl)...)
Show SMILES COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(F)ccc12
Show InChI InChI=1S/C20H24FN3O/c1-13(19-20(25-4)23-9-8-22-19)18-14(7-10-24(2)3)11-15-12-16(21)5-6-17(15)18/h5-6,8-9,12-13H,7,10-11H2,1-4H3/t13-/m1/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of dofetilide from human ERG


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
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