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Compile Data Set for Download or QSAR

Found 95 hits with Last Name = 'reif' and Initial = 'aj'   
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
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50145198
PNG
(CHEMBL3765778)
Show SMILES Cc1ccc(cc1-c1ccc2n(CC(C)(C)C)c(=O)n(C)c2n1)C(C)(C)O
Show InChI InChI=1S/C22H29N3O2/c1-14-8-9-15(22(5,6)27)12-16(14)17-10-11-18-19(23-17)24(7)20(26)25(18)13-21(2,3)4/h8-12,27H,13H2,1-7H3
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1.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of 5-HT2B receptor (unknown origin)


Bioorg Med Chem Lett 26: 1260-4 (2016)


BindingDB Entry DOI: 10.7270/Q2NV9M4S
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50145198
PNG
(CHEMBL3765778)
Show SMILES Cc1ccc(cc1-c1ccc2n(CC(C)(C)C)c(=O)n(C)c2n1)C(C)(C)O
Show InChI InChI=1S/C22H29N3O2/c1-14-8-9-15(22(5,6)27)12-16(14)17-10-11-18-19(23-17)24(7)20(26)25(18)13-21(2,3)4/h8-12,27H,13H2,1-7H3
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2.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of platelet-activating factor receptor (unknown origin)


Bioorg Med Chem Lett 26: 1260-4 (2016)


BindingDB Entry DOI: 10.7270/Q2NV9M4S
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase 1 mutant (R132G)


(Homo sapiens (Human))
BDBM195601
PNG
(GSK321)
Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1 |r|
Show InChI InChI=1/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18+/s2
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n/an/a 2.90n/an/an/an/an/a25



Albert Einstein College of Medicine



Assay Description
RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid synthase


(Homo sapiens (Human))
BDBM128366
PNG
(US8802864, 132)
Show SMILES Fc1cc(ccc1-n1c(C[C@@H]2CCN(C2)C(=O)C2CC2)n[nH]c1=O)-c1ccc2cnccc2c1 |r,wU:10.10,(-3.05,-4.92,;-2.28,-3.59,;-.74,-3.59,;.03,-2.25,;-.74,-.92,;-2.28,-.92,;-3.05,-2.25,;-4.59,-2.25,;-5.5,-1.01,;-5.1,.48,;-3.61,.88,;-2.36,-.03,;-1.12,.88,;-1.59,2.34,;-3.13,2.34,;-.5,3.43,;-.9,4.92,;.98,3.03,;2.07,1.95,;2.47,3.43,;-6.96,-1.48,;-6.96,-3.02,;-5.5,-3.5,;-4.73,-4.83,;1.57,-2.25,;2.34,-3.59,;3.88,-3.59,;4.65,-2.25,;6.19,-2.25,;6.96,-.92,;6.19,.41,;4.65,.41,;3.88,-.92,;2.34,-.92,)|
Show InChI InChI=1S/C26H24FN5O2/c27-22-13-19(18-3-4-21-14-28-9-7-20(21)12-18)5-6-23(22)32-24(29-30-26(32)34)11-16-8-10-31(15-16)25(33)17-1-2-17/h3-7,9,12-14,16-17H,1-2,8,10-11,15H2,(H,30,34)/t16-/m0/s1
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n/an/a 3n/an/an/an/a7.0n/a



GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))
BDBM195601
PNG
(GSK321)
Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1 |r|
Show InChI InChI=1/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18+/s2
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n/an/a 3.80n/an/an/an/an/a25



Albert Einstein College of Medicine



Assay Description
RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
IDH1 R132H


(Homo sapiens (Human))
BDBM195601
PNG
(GSK321)
Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1 |r|
Show InChI InChI=1/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18+/s2
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n/an/a 4.60n/an/an/an/an/a25



Albert Einstein College of Medicine



Assay Description
RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid synthase


(Homo sapiens (Human))
BDBM128362
PNG
(US8802864, 42)
Show SMILES Cc1cc(ccc1-n1c(C[C@@H]2CCN(C2)C(=O)C2CC2)n[nH]c1=O)-c1ccc2cc[nH]c2c1 |r,wU:10.10,(-2.73,-4.92,;-1.96,-3.59,;-.42,-3.59,;.35,-2.25,;-.42,-.92,;-1.96,-.92,;-2.73,-2.25,;-4.27,-2.25,;-5.17,-1.01,;-4.78,.48,;-3.29,.88,;-2.04,-.03,;-.8,.88,;-1.27,2.34,;-2.81,2.34,;-.18,3.43,;-.58,4.92,;1.3,3.03,;2.39,1.95,;2.79,3.43,;-6.64,-1.48,;-6.64,-3.02,;-5.17,-3.5,;-4.4,-4.83,;1.89,-2.25,;2.66,-3.59,;4.2,-3.59,;4.97,-2.25,;6.48,-1.93,;6.64,-.4,;5.23,.23,;4.2,-.92,;2.66,-.92,)|
Show InChI InChI=1S/C26H27N5O2/c1-16-12-20(21-5-2-18-8-10-27-22(18)14-21)6-7-23(16)31-24(28-29-26(31)33)13-17-9-11-30(15-17)25(32)19-3-4-19/h2,5-8,10,12,14,17,19,27H,3-4,9,11,13,15H2,1H3,(H,29,33)/t17-/m0/s1
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n/an/a 5n/an/an/an/a7.0n/a



GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM128359
PNG
(US8802864, 14)
Show SMILES O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(cc2)-c2ccc3ccoc3c2)C1 |r|
Show InChI InChI=1S/C25H24N4O3/c30-24(19-2-3-19)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-7-5-17(6-8-21)20-4-1-18-10-12-32-22(18)14-20/h1,4-8,10,12,14,16,19H,2-3,9,11,13,15H2,(H,27,31)/t16-/m0/s1
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n/an/a 6n/an/an/an/a7.0n/a



GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM119133
PNG
((S)-4-(4-(Benzofuran-5-yl)phenyl)-3-((1-(cycloprop...)
Show SMILES O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(cc2)-c2ccc3occc3c2)C1 |r|
Show InChI InChI=1S/C25H24N4O3/c30-24(18-1-2-18)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-6-3-17(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16,18H,1-2,9,11,13,15H2,(H,27,31)/t16-/m0/s1
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n/an/a 10n/an/an/an/a7.0n/a



GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid synthase


(Homo sapiens (Human))
BDBM128360
PNG
(US8802864, 23)
Show SMILES Cn1cnc2cc(ccc12)-c1ccc(cc1)-n1c(C[C@@H]2CCN(C2)C(=O)C2CC2)n[nH]c1=O |r|
Show InChI InChI=1S/C25H26N6O2/c1-29-15-26-21-13-19(6-9-22(21)29)17-4-7-20(8-5-17)31-23(27-28-25(31)33)12-16-10-11-30(14-16)24(32)18-2-3-18/h4-9,13,15-16,18H,2-3,10-12,14H2,1H3,(H,28,33)/t16-/m0/s1
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n/an/a 13n/an/an/an/a7.0n/a



GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM128363
PNG
(US8802864, 67)
Show SMILES O=C(C1CC1)N1CC(Cc2n[nH]c(=O)n2-c2ccc(cc2)-c2ccc3cc[nH]c3c2)C1
Show InChI InChI=1S/C24H23N5O2/c30-23(18-2-3-18)28-13-15(14-28)11-22-26-27-24(31)29(22)20-7-5-16(6-8-20)19-4-1-17-9-10-25-21(17)12-19/h1,4-10,12,15,18,25H,2-3,11,13-14H2,(H,27,31)
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n/an/a 16n/an/an/an/a7.0n/a



GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM128358
PNG
(US8802864, 7)
Show SMILES Cn1nc(C[C@@H]2CCN(C2)C(=O)C2CC2)n(-c2ccc(cc2)-c2ccc3occc3c2)c1=O |r|
Show InChI InChI=1S/C26H26N4O3/c1-28-26(32)30(24(27-28)14-17-10-12-29(16-17)25(31)19-2-3-19)22-7-4-18(5-8-22)20-6-9-23-21(15-20)11-13-33-23/h4-9,11,13,15,17,19H,2-3,10,12,14,16H2,1H3/t17-/m0/s1
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GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM128365
PNG
(US8802864, 116)
Show SMILES COc1ccc(cc1)-c1ccc(c(F)c1)-n1c(C[C@@H]2CCN(C2)C(=O)C2CC2)n[nH]c1=O |r,wU:18.19,(6.96,-3.59,;6.19,-2.25,;4.65,-2.25,;3.88,-3.59,;2.34,-3.59,;1.57,-2.25,;2.34,-.92,;3.88,-.92,;.03,-2.25,;-.74,-.92,;-2.28,-.92,;-3.05,-2.25,;-2.28,-3.59,;-3.05,-4.92,;-.74,-3.59,;-4.59,-2.25,;-5.5,-1.01,;-5.1,.48,;-3.61,.88,;-2.36,-.03,;-1.12,.88,;-1.59,2.34,;-3.13,2.34,;-.5,3.43,;-.9,4.92,;.98,3.03,;2.07,1.95,;2.47,3.43,;-6.96,-1.48,;-6.96,-3.02,;-5.5,-3.5,;-4.73,-4.83,)|
Show InChI InChI=1S/C24H25FN4O3/c1-32-19-7-4-16(5-8-19)18-6-9-21(20(25)13-18)29-22(26-27-24(29)31)12-15-10-11-28(14-15)23(30)17-2-3-17/h4-9,13,15,17H,2-3,10-12,14H2,1H3,(H,27,31)/t15-/m0/s1
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n/an/a 40n/an/an/an/a7.0n/a



GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM195601
PNG
(GSK321)
Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1 |r|
Show InChI InChI=1/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18+/s2
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Albert Einstein College of Medicine



Assay Description
For WT IDH1 and IDH2, reactions were conducted at room temperature in 384-well Greiner black microtiter plates in a total volume of 10 μL of ass...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid synthase


(Homo sapiens (Human))
BDBM128357
PNG
(US8802864, 4)
Show SMILES O=C(C1CC1)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(cc2)-c2ccc(cc2)C#N)C1
Show InChI InChI=1S/C24H23N5O2/c25-14-16-1-3-18(4-2-16)19-7-9-21(10-8-19)29-22(26-27-24(29)31)13-17-11-12-28(15-17)23(30)20-5-6-20/h1-4,7-10,17,20H,5-6,11-13,15H2,(H,27,31)
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n/an/a 126n/an/an/an/a7.0n/a



GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM128361
PNG
(US8802864, 38)
Show SMILES O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(cc2)-c2ccc3OCOc3c2)C1 |r|
Show InChI InChI=1S/C24H24N4O4/c29-23(17-1-2-17)27-10-9-15(13-27)11-22-25-26-24(30)28(22)19-6-3-16(4-7-19)18-5-8-20-21(12-18)32-14-31-20/h3-8,12,15,17H,1-2,9-11,13-14H2,(H,26,30)/t15-/m0/s1
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GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM128364
PNG
(US8802864, 95)
Show SMILES CN(C)Cc1ccc(cc1)-c1ccc(cc1)-n1c(C[C@@H]2CCN(C2)C(=O)C2CC2)n[nH]c1=O |r|
Show InChI InChI=1S/C26H31N5O2/c1-29(2)16-18-3-5-20(6-4-18)21-9-11-23(12-10-21)31-24(27-28-26(31)33)15-19-13-14-30(17-19)25(32)22-7-8-22/h3-6,9-12,19,22H,7-8,13-17H2,1-2H3,(H,28,33)/t19-/m0/s1
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n/an/a 200n/an/an/an/a7.0n/a



GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM128367
PNG
(US8802864, 158)
Show SMILES CC(=O)Nc1ccc(cc1)-c1ccc(c(F)c1)-n1c(C[C@@H]2CCN(C2)C(=O)C2CC2)n[nH]c1=O |r,wU:20.21,(7.73,-3.74,;6.19,-3.74,;5.42,-5.07,;5.42,-2.41,;3.88,-2.41,;3.11,-3.74,;1.57,-3.74,;.8,-2.41,;1.57,-1.07,;3.11,-1.07,;-.74,-2.41,;-1.51,-1.07,;-3.05,-1.07,;-3.82,-2.41,;-3.05,-3.74,;-3.82,-5.07,;-1.51,-3.74,;-5.36,-2.41,;-6.27,-1.16,;-5.5,.17,;-4.16,.94,;-2.92,.04,;-1.67,.94,;-2.15,2.41,;-3.69,2.41,;-1.38,3.74,;-2.15,5.07,;.16,3.74,;1.5,2.97,;1.5,4.51,;-7.73,-1.64,;-7.73,-3.18,;-6.27,-3.65,;-5.5,-4.99,)|
Show InChI InChI=1S/C25H26FN5O3/c1-15(32)27-20-7-4-17(5-8-20)19-6-9-22(21(26)13-19)31-23(28-29-25(31)34)12-16-10-11-30(14-16)24(33)18-2-3-18/h4-9,13,16,18H,2-3,10-12,14H2,1H3,(H,27,32)(H,29,34)/t16-/m0/s1
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n/an/a 398n/an/an/an/a7.0n/a



GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase 2 (IDH2)


(Homo sapiens (Human))
BDBM195601
PNG
(GSK321)
Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1 |r|
Show InChI InChI=1/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18+/s2
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n/an/a 496n/an/an/an/an/a25



Albert Einstein College of Medicine



Assay Description
For WT IDH1 and IDH2, reactions were conducted at room temperature in 384-well Greiner black microtiter plates in a total volume of 10 μL of ass...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase 2 mutant (R172S)


(Homo sapiens (Human))
BDBM195601
PNG
(GSK321)
Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1 |r|
Show InChI InChI=1/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18+/s2
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n/an/a 1.03E+3n/an/an/an/an/a25



Albert Einstein College of Medicine



Assay Description
RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase 2 mutant (R140Q)


(Homo sapiens (Human))
BDBM195601
PNG
(GSK321)
Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1 |r|
Show InChI InChI=1/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18+/s2
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n/an/a 1.36E+3n/an/an/an/an/a25



Albert Einstein College of Medicine



Assay Description
RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))
BDBM195602
PNG
(GSK990)
Show SMILES Cc1cccc(NC(=O)c2nn(Cc3c[nH]cn3)c3CCN(Cc23)C(=O)c2ccc[nH]2)c1
Show InChI InChI=1S/C23H23N7O2/c1-15-4-2-5-16(10-15)27-22(31)21-18-13-29(23(32)19-6-3-8-25-19)9-7-20(18)30(28-21)12-17-11-24-14-26-17/h2-6,8,10-11,14,25H,7,9,12-13H2,1H3,(H,24,26)(H,27,31)
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n/an/a 4.50E+3n/an/an/an/an/a25



Albert Einstein College of Medicine



Assay Description
RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM195602
PNG
(GSK990)
Show SMILES Cc1cccc(NC(=O)c2nn(Cc3c[nH]cn3)c3CCN(Cc23)C(=O)c2ccc[nH]2)c1
Show InChI InChI=1S/C23H23N7O2/c1-15-4-2-5-16(10-15)27-22(31)21-18-13-29(23(32)19-6-3-8-25-19)9-7-20(18)30(28-21)12-17-11-24-14-26-17/h2-6,8,10-11,14,25H,7,9,12-13H2,1H3,(H,24,26)(H,27,31)
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n/an/a 1.09E+4n/an/an/an/an/a25



Albert Einstein College of Medicine



Assay Description
RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase 1 mutant (R132G)


(Homo sapiens (Human))
BDBM195602
PNG
(GSK990)
Show SMILES Cc1cccc(NC(=O)c2nn(Cc3c[nH]cn3)c3CCN(Cc23)C(=O)c2ccc[nH]2)c1
Show InChI InChI=1S/C23H23N7O2/c1-15-4-2-5-16(10-15)27-22(31)21-18-13-29(23(32)19-6-3-8-25-19)9-7-20(18)30(28-21)12-17-11-24-14-26-17/h2-6,8,10-11,14,25H,7,9,12-13H2,1H3,(H,24,26)(H,27,31)
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n/an/a 2.33E+4n/an/an/an/an/a25



Albert Einstein College of Medicine



Assay Description
RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase 2 (IDH2)


(Homo sapiens (Human))
BDBM195602
PNG
(GSK990)
Show SMILES Cc1cccc(NC(=O)c2nn(Cc3c[nH]cn3)c3CCN(Cc23)C(=O)c2ccc[nH]2)c1
Show InChI InChI=1S/C23H23N7O2/c1-15-4-2-5-16(10-15)27-22(31)21-18-13-29(23(32)19-6-3-8-25-19)9-7-20(18)30(28-21)12-17-11-24-14-26-17/h2-6,8,10-11,14,25H,7,9,12-13H2,1H3,(H,24,26)(H,27,31)
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n/an/a>1.00E+5n/an/an/an/an/a25



Albert Einstein College of Medicine



Assay Description
For WT IDH1 and IDH2, reactions were conducted at room temperature in 384-well Greiner black microtiter plates in a total volume of 10 μL of ass...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase 2 mutant (R140Q)


(Homo sapiens (Human))
BDBM195602
PNG
(GSK990)
Show SMILES Cc1cccc(NC(=O)c2nn(Cc3c[nH]cn3)c3CCN(Cc23)C(=O)c2ccc[nH]2)c1
Show InChI InChI=1S/C23H23N7O2/c1-15-4-2-5-16(10-15)27-22(31)21-18-13-29(23(32)19-6-3-8-25-19)9-7-20(18)30(28-21)12-17-11-24-14-26-17/h2-6,8,10-11,14,25H,7,9,12-13H2,1H3,(H,24,26)(H,27,31)
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n/an/a>1.00E+5n/an/an/an/an/a25



Albert Einstein College of Medicine



Assay Description
RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase 2 mutant (R172S)


(Homo sapiens (Human))
BDBM195602
PNG
(GSK990)
Show SMILES Cc1cccc(NC(=O)c2nn(Cc3c[nH]cn3)c3CCN(Cc23)C(=O)c2ccc[nH]2)c1
Show InChI InChI=1S/C23H23N7O2/c1-15-4-2-5-16(10-15)27-22(31)21-18-13-29(23(32)19-6-3-8-25-19)9-7-20(18)30(28-21)12-17-11-24-14-26-17/h2-6,8,10-11,14,25H,7,9,12-13H2,1H3,(H,24,26)(H,27,31)
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n/an/a>1.00E+5n/an/an/an/an/a25



Albert Einstein College of Medicine



Assay Description
RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM195602
PNG
(GSK990)
Show SMILES Cc1cccc(NC(=O)c2nn(Cc3c[nH]cn3)c3CCN(Cc23)C(=O)c2ccc[nH]2)c1
Show InChI InChI=1S/C23H23N7O2/c1-15-4-2-5-16(10-15)27-22(31)21-18-13-29(23(32)19-6-3-8-25-19)9-7-20(18)30(28-21)12-17-11-24-14-26-17/h2-6,8,10-11,14,25H,7,9,12-13H2,1H3,(H,24,26)(H,27,31)
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Albert Einstein College of Medicine



Assay Description
For WT IDH1 and IDH2, reactions were conducted at room temperature in 384-well Greiner black microtiter plates in a total volume of 10 μL of ass...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM222989
PNG
(US9315518, 25-5)
Show SMILES CN1c2nc(ccc2N(CC2CC2(F)F)S1(=O)=O)C1CCCNC1
Show InChI InChI=1/C15H20F2N4O2S/c1-20-14-13(5-4-12(19-14)10-3-2-6-18-8-10)21(24(20,22)23)9-11-7-15(11,16)17/h4-5,10-11,18H,2-3,6-9H2,1H3
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n/an/an/an/a 359n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the present invention may be tested in a fluorescence laser imaging plate reader (FLIPR) based assay. This assay is a common functio...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM222990
PNG
(US9315518, 34-3)
Show SMILES CC1C(C1C(C)(C)O)c1ccc2N(CC3CC3(F)F)S(=O)(=O)N(C)c2n1
Show InChI InChI=1/C17H23F2N3O3S/c1-9-13(14(9)16(2,3)23)11-5-6-12-15(20-11)21(4)26(24,25)22(12)8-10-7-17(10,18)19/h5-6,9-10,13-14,23H,7-8H2,1-4H3
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n/an/an/an/a 14.4n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the present invention may be tested in a fluorescence laser imaging plate reader (FLIPR) based assay. This assay is a common functio...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM222991
PNG
(US9315518, 38-5)
Show SMILES Cn1cnc(c1)C(=O)NCCCCc1ccc2n(CC(C)(C)C)c(=O)n(C)c2n1
Show InChI InChI=1S/C21H30N6O2/c1-21(2,3)13-27-17-10-9-15(24-18(17)26(5)20(27)29)8-6-7-11-22-19(28)16-12-25(4)14-23-16/h9-10,12,14H,6-8,11,13H2,1-5H3,(H,22,28)
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n/an/an/an/a 1.18E+3n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the present invention may be tested in a fluorescence laser imaging plate reader (FLIPR) based assay. This assay is a common functio...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM222972
PNG
(US9315518, 2-7 | US9315518, 5-2)
Show SMILES Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)C1=CC2CCC1CN2C(=O)c1ccon1 |t:18|
Show InChI InChI=1/C23H27N5O3/c1-23(2,3)13-28-19-8-7-17(24-20(19)26(4)22(28)30)16-11-15-6-5-14(16)12-27(15)21(29)18-9-10-31-25-18/h7-11,14-15H,5-6,12-13H2,1-4H3
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n/an/an/an/a 9.08n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The stimulation of [35S]-GTPγS binding is a common functional assay to monitor Gαi-coupled receptor in native and recombinant receptor memb...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM222967
PNG
(US9315518, 2-8)
Show SMILES Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)C1=CC2CCC1CN2C(=O)c1csnn1 |t:18|
Show InChI InChI=1/C22H26N6O2S/c1-22(2,3)12-28-18-8-7-16(23-19(18)26(4)21(28)30)15-9-14-6-5-13(15)10-27(14)20(29)17-11-31-25-24-17/h7-9,11,13-14H,5-6,10,12H2,1-4H3
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n/an/an/an/a 69.3n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The stimulation of [35S]-GTPγS binding is a common functional assay to monitor Gαi-coupled receptor in native and recombinant receptor memb...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM222968
PNG
(US9315518, 2-9)
Show SMILES Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)C1=CC2CCC1CN2C(=O)c1cccnc1 |t:18|
Show InChI InChI=1/C25H29N5O2/c1-25(2,3)15-30-21-10-9-20(27-22(21)28(4)24(30)32)19-12-18-8-7-17(19)14-29(18)23(31)16-6-5-11-26-13-16/h5-6,9-13,17-18H,7-8,14-15H2,1-4H3
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n/an/an/an/a 299n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The stimulation of [35S]-GTPγS binding is a common functional assay to monitor Gαi-coupled receptor in native and recombinant receptor memb...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM222969
PNG
(US9315518, 2-16)
Show SMILES Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)C1=CC2CCC1CN2C(=O)C1CC1 |t:18|
Show InChI InChI=1/C23H30N4O2/c1-23(2,3)13-27-19-10-9-18(24-20(19)25(4)22(27)29)17-11-16-8-7-15(17)12-26(16)21(28)14-5-6-14/h9-11,14-16H,5-8,12-13H2,1-4H3
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n/an/an/an/a 215n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The stimulation of [35S]-GTPγS binding is a common functional assay to monitor Gαi-coupled receptor in native and recombinant receptor memb...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM222970
PNG
(US9315518, 2-22)
Show SMILES Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)C1=CC2CCC1CN2C(=O)Cn1cncn1 |t:18|
Show InChI InChI=1/C23H29N7O2/c1-23(2,3)12-30-19-8-7-18(26-21(19)27(4)22(30)32)17-9-16-6-5-15(17)10-29(16)20(31)11-28-14-24-13-25-28/h7-9,13-16H,5-6,10-12H2,1-4H3
PDB

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n/an/an/an/a 115n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The stimulation of [35S]-GTPγS binding is a common functional assay to monitor Gαi-coupled receptor in native and recombinant receptor memb...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM222971
PNG
(US9315518, 2-34)
Show SMILES Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)C1=CC2CCC1CN2C(=O)c1ncco1 |t:18|
Show InChI InChI=1/C23H27N5O3/c1-23(2,3)13-28-18-8-7-17(25-19(18)26(4)22(28)30)16-11-15-6-5-14(16)12-27(15)21(29)20-24-9-10-31-20/h7-11,14-15H,5-6,12-13H2,1-4H3
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n/an/an/an/a 17.9n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The stimulation of [35S]-GTPγS binding is a common functional assay to monitor Gαi-coupled receptor in native and recombinant receptor memb...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM222973
PNG
(US9315518, 6-4)
Show SMILES Cn1c2nc(ccc2n(CC2CC2(F)F)c1=O)C1=CC2CCC1CN2C(=O)c1ccon1 |t:20|
Show InChI InChI=1/C22H21F2N5O3/c1-27-19-18(29(21(27)31)11-13-9-22(13,23)24)5-4-16(25-19)15-8-14-3-2-12(15)10-28(14)20(30)17-6-7-32-26-17/h4-8,12-14H,2-3,9-11H2,1H3
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n/an/an/an/a 26.6n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The stimulation of [35S]-GTPγS binding is a common functional assay to monitor Gαi-coupled receptor in native and recombinant receptor memb...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM222975
PNG
(US9315518, 8-9)
Show SMILES Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)C1=CC2CN(CC2C1)C(=O)CO |t:18|
Show InChI InChI=1/C21H28N4O3/c1-21(2,3)12-25-17-6-5-16(22-19(17)23(4)20(25)28)13-7-14-9-24(18(27)11-26)10-15(14)8-13/h5-7,14-15,26H,8-12H2,1-4H3
PDB

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n/an/an/an/a 2.82E+3n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The stimulation of [35S]-GTPγS binding is a common functional assay to monitor Gαi-coupled receptor in native and recombinant receptor memb...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM222976
PNG
(US9315518, 8-14)
Show SMILES Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)C1=CC2CN(CC2C1)C(=O)C1(O)CCC1 |t:18|
Show InChI InChI=1/C24H32N4O3/c1-23(2,3)14-28-19-7-6-18(25-20(19)26(4)22(28)30)15-10-16-12-27(13-17(16)11-15)21(29)24(31)8-5-9-24/h6-7,10,16-17,31H,5,8-9,11-14H2,1-4H3
PDB

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n/an/an/an/a 51.4n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The stimulation of [35S]-GTPγS binding is a common functional assay to monitor Gαi-coupled receptor in native and recombinant receptor memb...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM222977
PNG
(US9315518, 8-38)
Show SMILES Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)C1=CC2CN(CC2C1)C(=O)c1ncco1 |t:18|
Show InChI InChI=1/C23H27N5O3/c1-23(2,3)13-28-18-6-5-17(25-19(18)26(4)22(28)30)14-9-15-11-27(12-16(15)10-14)21(29)20-24-7-8-31-20/h5-9,15-16H,10-13H2,1-4H3
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n/an/an/an/a 54.7n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The stimulation of [35S]-GTPγS binding is a common functional assay to monitor Gαi-coupled receptor in native and recombinant receptor memb...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM222979
PNG
(US9315518, 14-6)
Show SMILES Cn1c2nc(ccc2n(CC2CC2(F)F)c1=O)C1=CC2CN(CC2C1)C(=O)c1ncco1 |t:20|
Show InChI InChI=1/C22H21F2N5O3/c1-27-18-17(29(21(27)31)11-15-8-22(15,23)24)3-2-16(26-18)12-6-13-9-28(10-14(13)7-12)20(30)19-25-4-5-32-19/h2-6,13-15H,7-11H2,1H3
PDB

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n/an/an/an/a 248n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The stimulation of [35S]-GTPγS binding is a common functional assay to monitor Gαi-coupled receptor in native and recombinant receptor memb...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM222984
PNG
(US9315518, 18-200)
Show SMILES Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)C1CCC(C)(C)C(C1)NC(=O)c1cnsn1
Show InChI InChI=1/C23H32N6O2S/c1-22(2,3)13-29-17-8-7-15(25-19(17)28(6)21(29)31)14-9-10-23(4,5)18(11-14)26-20(30)16-12-24-32-27-16/h7-8,12,14,18H,9-11,13H2,1-6H3,(H,26,30)
PDB

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n/an/an/an/a 44.0n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The stimulation of [35S]-GTPγS binding is a common functional assay to monitor Gαi-coupled receptor in native and recombinant receptor memb...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM222987
PNG
(US9315518, 24-7)
Show SMILES CN1c2nc(ccc2N(CC2CC2(F)F)S1(=O)=O)C1=CC2CN(CC2C1)C(=O)C(C)(C)O |t:21|
Show InChI InChI=1/C21H26F2N4O4S/c1-20(2,29)19(28)26-9-13-6-12(7-14(13)10-26)16-4-5-17-18(24-16)25(3)32(30,31)27(17)11-15-8-21(15,22)23/h4-6,13-15,29H,7-11H2,1-3H3
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n/an/an/an/a 88.6n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The stimulation of [35S]-GTPγS binding is a common functional assay to monitor Gαi-coupled receptor in native and recombinant receptor memb...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM222990
PNG
(US9315518, 34-3)
Show SMILES CC1C(C1C(C)(C)O)c1ccc2N(CC3CC3(F)F)S(=O)(=O)N(C)c2n1
Show InChI InChI=1/C17H23F2N3O3S/c1-9-13(14(9)16(2,3)23)11-5-6-12-15(20-11)21(4)26(24,25)22(12)8-10-7-17(10,18)19/h5-6,9-10,13-14,23H,7-8H2,1-4H3
PDB

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n/an/an/an/a 40.6n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The stimulation of [35S]-GTPγS binding is a common functional assay to monitor Gαi-coupled receptor in native and recombinant receptor memb...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM222972
PNG
(US9315518, 2-7 | US9315518, 5-2)
Show SMILES Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)C1=CC2CCC1CN2C(=O)c1ccon1 |t:18|
Show InChI InChI=1/C23H27N5O3/c1-23(2,3)13-28-19-8-7-17(24-20(19)26(4)22(28)30)16-11-15-6-5-14(16)12-27(15)21(29)18-9-10-31-25-18/h7-11,14-15H,5-6,12-13H2,1-4H3
PDB

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n/an/an/an/a 16.0n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the present invention may be tested in a fluorescence laser imaging plate reader (FLIPR) based assay. This assay is a common functio...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM222967
PNG
(US9315518, 2-8)
Show SMILES Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)C1=CC2CCC1CN2C(=O)c1csnn1 |t:18|
Show InChI InChI=1/C22H26N6O2S/c1-22(2,3)12-28-18-8-7-16(23-19(18)26(4)21(28)30)15-9-14-6-5-13(15)10-27(14)20(29)17-11-31-25-24-17/h7-9,11,13-14H,5-6,10,12H2,1-4H3
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n/an/an/an/a 28.1n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the present invention may be tested in a fluorescence laser imaging plate reader (FLIPR) based assay. This assay is a common functio...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM222968
PNG
(US9315518, 2-9)
Show SMILES Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)C1=CC2CCC1CN2C(=O)c1cccnc1 |t:18|
Show InChI InChI=1/C25H29N5O2/c1-25(2,3)15-30-21-10-9-20(27-22(21)28(4)24(30)32)19-12-18-8-7-17(19)14-29(18)23(31)16-6-5-11-26-13-16/h5-6,9-13,17-18H,7-8,14-15H2,1-4H3
PDB

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n/an/an/an/a 100n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the present invention may be tested in a fluorescence laser imaging plate reader (FLIPR) based assay. This assay is a common functio...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM222969
PNG
(US9315518, 2-16)
Show SMILES Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)C1=CC2CCC1CN2C(=O)C1CC1 |t:18|
Show InChI InChI=1/C23H30N4O2/c1-23(2,3)13-27-19-10-9-18(24-20(19)25(4)22(27)29)17-11-16-8-7-15(17)12-26(16)21(28)14-5-6-14/h9-11,14-16H,5-8,12-13H2,1-4H3
PDB

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n/an/an/an/a 64.1n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the present invention may be tested in a fluorescence laser imaging plate reader (FLIPR) based assay. This assay is a common functio...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM222970
PNG
(US9315518, 2-22)
Show SMILES Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)C1=CC2CCC1CN2C(=O)Cn1cncn1 |t:18|
Show InChI InChI=1/C23H29N7O2/c1-23(2,3)12-30-19-8-7-18(26-21(19)27(4)22(30)32)17-9-16-6-5-15(17)10-29(16)20(31)11-28-14-24-13-25-28/h7-9,13-16H,5-6,10-12H2,1-4H3
PDB

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n/an/an/an/a 56.1n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the present invention may be tested in a fluorescence laser imaging plate reader (FLIPR) based assay. This assay is a common functio...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
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