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Compile Data Set for Download or QSAR

Found 3326 hits with Last Name = 'burnett' and Initial = 'da'   
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
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306442
PNG
((6aS,13bS)-11-chloro-7-methyl-4-phenyl-6,6a,7,8,9,...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]2[C@@H]1CCc1c2cccc1-c1ccccc1 |r|
Show InChI InChI=1S/C25H24ClNO/c1-27-13-12-17-14-22(26)24(28)15-21(17)25-20-9-5-8-18(16-6-3-2-4-7-16)19(20)10-11-23(25)27/h2-9,14-15,23,25,28H,10-13H2,1H3/t23-,25+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting


Bioorg Med Chem Lett 20: 832-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.094
BindingDB Entry DOI: 10.7270/Q2FX79JH
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306314
PNG
((R)-N-(4-(7-chloro-8-hydroxy-3-methyl-2,3,4,5-tetr...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccc(CN(C2CCC2)C(C)=O)cc1 |r|
Show InChI InChI=1S/C24H29ClN2O2/c1-16(28)27(20-4-3-5-20)14-17-6-8-18(9-7-17)22-15-26(2)11-10-19-12-23(25)24(29)13-21(19)22/h6-9,12-13,20,22,29H,3-5,10-11,14-15H2,1-2H3/t22-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D1 receptor


Bioorg Med Chem Lett 20: 836-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.100
BindingDB Entry DOI: 10.7270/Q23N23HT
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50224406
PNG
(9-(4-chlorophenyl)-2,3-dihydro-3(R)-methyl-1H-pyri...)
Show SMILES C[C@@H]1CNc2c(O1)cnc1sc3c(ncn(-c4ccc(Cl)cc4)c3=O)c21
Show InChI InChI=1S/C18H13ClN4O2S/c1-9-6-20-14-12(25-9)7-21-17-13(14)15-16(26-17)18(24)23(8-22-15)11-4-2-10(19)3-5-11/h2-5,7-9,20H,6H2,1H3/t9-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane


J Med Chem 50: 5550-3 (2007)


Article DOI: 10.1021/jm070590c
BindingDB Entry DOI: 10.7270/Q2D50MQX
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306440
PNG
(11-chloro-12-hydroxy-7-methyl-6,6a,7,8,9,13b-hexah...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]2[C@@H]1CCc1c(\C=N\OCc3ccccc3)cccc21 |r|
Show InChI InChI=1S/C27H27ClN2O2/c1-30-13-12-19-14-24(28)26(31)15-23(19)27-22-9-5-8-20(21(22)10-11-25(27)30)16-29-32-17-18-6-3-2-4-7-18/h2-9,14-16,25,27,31H,10-13,17H2,1H3/b29-16+/t25-,27+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting


Bioorg Med Chem Lett 20: 832-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.094
BindingDB Entry DOI: 10.7270/Q2FX79JH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50345941
PNG
(9-(2-Methyl-allylamino)-3-p-tolyl-3H-pyrido[3',2':...)
Show SMILES CC(=C)CNc1ccnc2sc3c(ncn(-c4ccc(C)cc4)c3=O)c12
Show InChI InChI=1S/C20H18N4OS/c1-12(2)10-22-15-8-9-21-19-16(15)17-18(26-19)20(25)24(11-23-17)14-6-4-13(3)5-7-14/h4-9,11H,1,10H2,2-3H3,(H,21,22)
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0.200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at rat mGluR1


Bioorg Med Chem Lett 19: 3199-203 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.104
BindingDB Entry DOI: 10.7270/Q27081SJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50224407
PNG
(2,3-dihydro-9-(4-methoxyphenyl)-3(R)-methyl-1H-pyr...)
Show SMILES COc1ccc(cc1)-n1cnc2c(sc3ncc4O[C@H](C)CNc4c23)c1=O
Show InChI InChI=1S/C19H16N4O3S/c1-10-7-20-15-13(26-10)8-21-18-14(15)16-17(27-18)19(24)23(9-22-16)11-3-5-12(25-2)6-4-11/h3-6,8-10,20H,7H2,1-2H3/t10-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane


J Med Chem 50: 5550-3 (2007)


Article DOI: 10.1021/jm070590c
BindingDB Entry DOI: 10.7270/Q2D50MQX
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190709
PNG
(US9181236, 13)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCCC2)C(=N)N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r|
Show InChI InChI=1/C21H22F2N4O3S/c1-20(12-31(29,30)21(19(24)27-20)8-2-3-9-21)15-10-14(5-6-16(15)23)26-18(28)17-7-4-13(22)11-25-17/h4-7,10-11H,2-3,8-9,12H2,1H3,(H2,24,27)(H,26,28)/t20-/s2
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0.300 -55.3n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306452
PNG
((6aS,13bS)-11-chloro-7-methyl-4-(pyridin-4-yl)-6,6...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]2[C@@H]1CCc1c2cccc1-c1ccncc1 |r|
Show InChI InChI=1S/C24H23ClN2O/c1-27-12-9-16-13-21(25)23(28)14-20(16)24-19-4-2-3-17(15-7-10-26-11-8-15)18(19)5-6-22(24)27/h2-4,7-8,10-11,13-14,22,24,28H,5-6,9,12H2,1H3/t22-,24+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting


Bioorg Med Chem Lett 20: 832-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.094
BindingDB Entry DOI: 10.7270/Q2FX79JH
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190708
PNG
(US9181236, 12)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCCC2)C(=N)N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
Show InChI InChI=1/C21H22ClFN4O3S/c1-20(12-31(29,30)21(19(24)27-20)8-2-3-9-21)15-10-14(5-6-16(15)23)26-18(28)17-7-4-13(22)11-25-17/h4-7,10-11H,2-3,8-9,12H2,1H3,(H2,24,27)(H,26,28)/t20-/s2
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0.300 -55.3n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM249123
PNG
(US9453034, 42)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(C2)c2ccc(cc2)[N+]([O-])=O)C(=N)N1 |r|
Show InChI InChI=1/C26H25FN6O6S/c1-25(20-11-16(3-9-21(20)27)30-23(34)22-10-8-19(39-2)12-29-22)15-40(37,38)26(24(28)31-25)13-32(14-26)17-4-6-18(7-5-17)33(35)36/h3-12H,13-15H2,1-2H3,(H2,28,31)(H,30,34)/t25-/s2
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0.320 -55.1n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50224391
PNG
(9-(4-chlorophenyl)-2,3-dihydro-1H-pyrimido[4'',5''...)
Show SMILES Clc1ccc(cc1)-n1cnc2c(sc3ncc4OCCNc4c23)c1=O
Show InChI InChI=1S/C17H11ClN4O2S/c18-9-1-3-10(4-2-9)22-8-21-14-12-13-11(24-6-5-19-13)7-20-16(12)25-15(14)17(22)23/h1-4,7-8,19H,5-6H2
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0.400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane


J Med Chem 50: 5550-3 (2007)


Article DOI: 10.1021/jm070590c
BindingDB Entry DOI: 10.7270/Q2D50MQX
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50364723
PNG
(CHEMBL1951662)
Show SMILES CN(C)c1ccnc2sc3c(ccn(-c4ccc(Br)cc4)c3=O)c12
Show InChI InChI=1S/C18H14BrN3OS/c1-21(2)14-7-9-20-17-15(14)13-8-10-22(18(23)16(13)24-17)12-5-3-11(19)4-6-12/h3-10H,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at rat metabotropic glutamate receptor 1


Bioorg Med Chem Lett 22: 1575-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.131
BindingDB Entry DOI: 10.7270/Q2F19063
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190697
PNG
(US9181236, 1)
Show SMILES C[C@]1(CS(=O)(=O)C2(CC2)C(=N)N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
Show InChI InChI=1/C19H18ClFN4O3S/c1-18(10-29(27,28)19(6-7-19)17(22)25-18)13-8-12(3-4-14(13)21)24-16(26)15-5-2-11(20)9-23-15/h2-5,8-9H,6-7,10H2,1H3,(H2,22,25)(H,24,26)/t18-/s2
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0.400 -54.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM249091
PNG
(US9453034, 5)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
Show InChI InChI=1/C20H21ClFN5O3S/c1-19(11-31(29,30)20(18(23)26-19)9-27(2)10-20)14-7-13(4-5-15(14)22)25-17(28)16-6-3-12(21)8-24-16/h3-8H,9-11H2,1-2H3,(H2,23,26)(H,25,28)/t19-/s2
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0.400 -54.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50345942
PNG
(3-(4-Methoxy-phenyl)-9-(2-methyl-allylamino)-3H-py...)
Show SMILES COc1ccc(cc1)-n1cnc2c(sc3nccc(NCC(C)=C)c23)c1=O
Show InChI InChI=1S/C20H18N4O2S/c1-12(2)10-22-15-8-9-21-19-16(15)17-18(27-19)20(25)24(11-23-17)13-4-6-14(26-3)7-5-13/h4-9,11H,1,10H2,2-3H3,(H,21,22)
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0.400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at rat mGluR1


Bioorg Med Chem Lett 19: 3199-203 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.104
BindingDB Entry DOI: 10.7270/Q27081SJ
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306443
PNG
((6aS,13bS)-11-chloro-4-(3-fluorophenyl)-7-methyl-6...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]2[C@@H]1CCc1c2cccc1-c1cccc(F)c1 |r|
Show InChI InChI=1S/C25H23ClFNO/c1-28-11-10-16-13-22(26)24(29)14-21(16)25-20-7-3-6-18(19(20)8-9-23(25)28)15-4-2-5-17(27)12-15/h2-7,12-14,23,25,29H,8-11H2,1H3/t23-,25+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting


Bioorg Med Chem Lett 20: 832-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.094
BindingDB Entry DOI: 10.7270/Q2FX79JH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258901
PNG
(US9499502, 9b)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r|
Show InChI InChI=1/C20H20FN5O3S/c1-19(2)18(23)26-20(3,11-30(19,28)29)14-8-13(5-6-15(14)21)25-17(27)16-7-4-12(9-22)10-24-16/h4-8,10H,11H2,1-3H3,(H2,23,26)(H,25,27)/t20-/s2
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<0.5<-54.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306315
PNG
((R)-N-(4-(7-chloro-8-hydroxy-3-methyl-2,3,4,5-tetr...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccc(CN(C2CCC2)S(C)(=O)=O)cc1 |r|
Show InChI InChI=1S/C23H29ClN2O3S/c1-25-11-10-18-12-22(24)23(27)13-20(18)21(15-25)17-8-6-16(7-9-17)14-26(30(2,28)29)19-4-3-5-19/h6-9,12-13,19,21,27H,3-5,10-11,14-15H2,1-2H3/t21-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D1 receptor


Bioorg Med Chem Lett 20: 836-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.100
BindingDB Entry DOI: 10.7270/Q23N23HT
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM249100
PNG
(US9453034, 12b)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ncc(cc2C(F)F)C#N)ccc1F |r|
Show InChI InChI=1/C22H21F3N6O3S/c1-21(11-35(33,34)22(20(27)30-21)9-31(2)10-22)15-6-13(3-4-16(15)23)29-19(32)17-14(18(24)25)5-12(7-26)8-28-17/h3-6,8,18H,9-11H2,1-2H3,(H2,27,30)(H,29,32)/t21-/s2
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0.5 -54.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306322
PNG
(CHEMBL597909 | N-((6aS,13bR)-11-chloro-12-hydroxy-...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]2[C@@H]1CCc1cc(NS(C)(=O)=O)ccc21 |r|
Show InChI InChI=1S/C20H23ClN2O3S/c1-23-8-7-13-10-17(21)19(24)11-16(13)20-15-5-4-14(22-27(2,25)26)9-12(15)3-6-18(20)23/h4-5,9-11,18,20,22,24H,3,6-8H2,1-2H3/t18-,20+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D1 receptor


Bioorg Med Chem Lett 20: 836-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.100
BindingDB Entry DOI: 10.7270/Q23N23HT
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258899
PNG
(US9499502, 9)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F |r|
Show InChI InChI=1/C19H19Cl2FN4O3S/c1-18(2)17(23)26-19(3,9-30(18,28)29)12-7-11(4-5-14(12)22)25-16(27)15-13(21)6-10(20)8-24-15/h4-8H,9H2,1-3H3,(H2,23,26)(H,25,27)/t19-/s2
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<0.5<-54.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50224392
PNG
(9-(4-chlorophenyl)-2,3-dihydro-2(S)-methyl-1H-pyri...)
Show SMILES C[C@H]1COc2cnc3sc4c(ncn(-c5ccc(Cl)cc5)c4=O)c3c2N1
Show InChI InChI=1S/C18H13ClN4O2S/c1-9-7-25-12-6-20-17-13(14(12)22-9)15-16(26-17)18(24)23(8-21-15)11-4-2-10(19)3-5-11/h2-6,8-9,22H,7H2,1H3/t9-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane


J Med Chem 50: 5550-3 (2007)


Article DOI: 10.1021/jm070590c
BindingDB Entry DOI: 10.7270/Q2D50MQX
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50224395
PNG
(2,3-dihydro-9-(4-methylphenyl)-1H-pyrimido[4'',5''...)
Show SMILES Cc1ccc(cc1)-n1cnc2c(sc3ncc4OCCNc4c23)c1=O
Show InChI InChI=1S/C18H14N4O2S/c1-10-2-4-11(5-3-10)22-9-21-15-13-14-12(24-7-6-19-14)8-20-17(13)25-16(15)18(22)23/h2-5,8-9,19H,6-7H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane


J Med Chem 50: 5550-3 (2007)


Article DOI: 10.1021/jm070590c
BindingDB Entry DOI: 10.7270/Q2D50MQX
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306316
PNG
((R)-N-(4-(7-chloro-8-hydroxy-3-methyl-2,3,4,5-tetr...)
Show SMILES CN(Cc1ccc(cc1)[C@H]1CN(C)CCc2cc(Cl)c(O)cc12)S(C)(=O)=O |r|
Show InChI InChI=1S/C20H25ClN2O3S/c1-22-9-8-16-10-19(21)20(24)11-17(16)18(13-22)15-6-4-14(5-7-15)12-23(2)27(3,25)26/h4-7,10-11,18,24H,8-9,12-13H2,1-3H3/t18-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D1 receptor


Bioorg Med Chem Lett 20: 836-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.100
BindingDB Entry DOI: 10.7270/Q23N23HT
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190700
PNG
(US9181236, 4)
Show SMILES C[C@]1(CS(=O)(=O)C2(CC2)C(=N)N1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F |r|
Show InChI InChI=1/C19H17F3N4O3S/c1-18(9-30(28,29)19(4-5-19)17(23)26-18)12-7-11(2-3-13(12)21)25-16(27)15-14(22)6-10(20)8-24-15/h2-3,6-8H,4-5,9H2,1H3,(H2,23,26)(H,25,27)/t18-/s2
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0.5 -54.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50224400
PNG
(2,3-dihydro-3(R)-methyl-9-(4-methylphenyl)-1H-pyri...)
Show SMILES C[C@@H]1CNc2c(O1)cnc1sc3c(ncn(-c4ccc(C)cc4)c3=O)c21
Show InChI InChI=1S/C19H16N4O2S/c1-10-3-5-12(6-4-10)23-9-22-16-14-15-13(25-11(2)7-20-15)8-21-18(14)26-17(16)19(23)24/h3-6,8-9,11,20H,7H2,1-2H3/t11-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane


J Med Chem 50: 5550-3 (2007)


Article DOI: 10.1021/jm070590c
BindingDB Entry DOI: 10.7270/Q2D50MQX
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306444
PNG
(3-((6aS,13bS)-11-chloro-12-hydroxy-7-methyl-6,6a,7...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]2[C@@H]1CCc1c2cccc1-c1cccc(c1)C#N |r|
Show InChI InChI=1S/C26H23ClN2O/c1-29-11-10-18-13-23(27)25(30)14-22(18)26-21-7-3-6-19(20(21)8-9-24(26)29)17-5-2-4-16(12-17)15-28/h2-7,12-14,24,26,30H,8-11H2,1H3/t24-,26+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting


Bioorg Med Chem Lett 20: 832-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.094
BindingDB Entry DOI: 10.7270/Q2FX79JH
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306317
PNG
((R)-N-(4-(7-chloro-8-hydroxy-3-methyl-2,3,4,5-tetr...)
Show SMILES CN(Cc1ccc(cc1)[C@H]1CN(C)CCc2cc(Cl)c(O)cc12)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C25H27ClN2O3S/c1-27-13-12-20-14-24(26)25(29)15-22(20)23(17-27)19-10-8-18(9-11-19)16-28(2)32(30,31)21-6-4-3-5-7-21/h3-11,14-15,23,29H,12-13,16-17H2,1-2H3/t23-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D1 receptor


Bioorg Med Chem Lett 20: 836-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.100
BindingDB Entry DOI: 10.7270/Q23N23HT
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM249121
PNG
(US9453034, 40)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(Cc3ccccc3)C2)C(=N)N1 |r|
Show InChI InChI=1/C27H28FN5O4S/c1-26(21-12-19(8-10-22(21)28)31-24(34)23-11-9-20(37-2)13-30-23)17-38(35,36)27(25(29)32-26)15-33(16-27)14-18-6-4-3-5-7-18/h3-13H,14-17H2,1-2H3,(H2,29,32)(H,31,34)/t26-/s2
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0.600 -53.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306445
PNG
((6aS,13bS)-11-chloro-7-methyl-4-(3-nitrophenyl)-6,...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]2[C@@H]1CCc1c2cccc1-c1cccc(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C25H23ClN2O3/c1-27-11-10-16-13-22(26)24(29)14-21(16)25-20-7-3-6-18(19(20)8-9-23(25)27)15-4-2-5-17(12-15)28(30)31/h2-7,12-14,23,25,29H,8-11H2,1H3/t23-,25+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting


Bioorg Med Chem Lett 20: 832-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.094
BindingDB Entry DOI: 10.7270/Q2FX79JH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258902
PNG
(US9499502, 9c)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r|
Show InChI InChI=1/C20H21F3N4O4S/c1-19(2)17(24)27-20(3,10-32(19,29)30)13-8-11(4-6-14(13)21)26-16(28)15-7-5-12(9-25-15)31-18(22)23/h4-9,18H,10H2,1-3H3,(H2,24,27)(H,26,28)/t20-/s2
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0.600 -53.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50345947
PNG
(3-(4-Chloro-phenyl)-9-prop-2-ynylamino-3H-pyrido[3...)
Show SMILES Clc1ccc(cc1)-n1cnc2c(sc3nccc(NCC#C)c23)c1=O
Show InChI InChI=1S/C18H11ClN4OS/c1-2-8-20-13-7-9-21-17-14(13)15-16(25-17)18(24)23(10-22-15)12-5-3-11(19)4-6-12/h1,3-7,9-10H,8H2,(H,20,21)
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at rat mGluR1


Bioorg Med Chem Lett 19: 3199-203 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.104
BindingDB Entry DOI: 10.7270/Q27081SJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258897
PNG
(US9499502, 7)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ncc(Cl)cc2F)ccc1F |r|
Show InChI InChI=1/C19H19ClF2N4O3S/c1-18(2)17(23)26-19(3,9-30(18,28)29)12-7-11(4-5-13(12)21)25-16(27)15-14(22)6-10(20)8-24-15/h4-8H,9H2,1-3H3,(H2,23,26)(H,25,27)/t19-/s2
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0.600 -53.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306453
PNG
((6aS,13bS)-11-chloro-4-(1H-indol-5-yl)-7-methyl-6,...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]2[C@@H]1CCc1c2cccc1-c1ccc2[nH]ccc2c1 |r|
Show InChI InChI=1S/C27H25ClN2O/c1-30-12-10-17-14-23(28)26(31)15-22(17)27-21-4-2-3-19(20(21)6-8-25(27)30)16-5-7-24-18(13-16)9-11-29-24/h2-5,7,9,11,13-15,25,27,29,31H,6,8,10,12H2,1H3/t25-,27+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting


Bioorg Med Chem Lett 20: 832-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.094
BindingDB Entry DOI: 10.7270/Q2FX79JH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258909
PNG
(US9499502, 9j)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F |r|
Show InChI InChI=1/C18H20F3N5O3S/c1-17(2)15(22)24-18(3,9-30(17,28)29)11-8-10(4-5-12(11)19)23-14(27)13-6-7-26(25-13)16(20)21/h4-8,16H,9H2,1-3H3,(H2,22,24)(H,23,27)/t18-/s2
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0.600 -53.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190711
PNG
(US9181236, 15)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CCCC2)C(=N)N1 |r|
Show InChI InChI=1/C22H25FN4O4S/c1-21(13-32(29,30)22(20(24)27-21)9-3-4-10-22)16-11-14(5-7-17(16)23)26-19(28)18-8-6-15(31-2)12-25-18/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H2,24,27)(H,26,28)/t21-/s2
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0.600 -53.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306435
PNG
((6aS,13bS)-11-chloro-7-methyl-6,6a,7,8,9,13b-hexah...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]2[C@@H]1CCc1c(O)cccc21 |r|
Show InChI InChI=1S/C19H20ClNO2/c1-21-8-7-11-9-15(20)18(23)10-14(11)19-13-3-2-4-17(22)12(13)5-6-16(19)21/h2-4,9-10,16,19,22-23H,5-8H2,1H3/t16-,19+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting


Bioorg Med Chem Lett 20: 832-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.094
BindingDB Entry DOI: 10.7270/Q2FX79JH
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306450
PNG
((6aS,13bS)-11-chloro-4-(4-(hydroxymethyl)phenyl)-7...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]2[C@@H]1CCc1c2cccc1-c1ccc(CO)cc1 |r|
Show InChI InChI=1S/C26H26ClNO2/c1-28-12-11-18-13-23(27)25(30)14-22(18)26-21-4-2-3-19(20(21)9-10-24(26)28)17-7-5-16(15-29)6-8-17/h2-8,13-14,24,26,29-30H,9-12,15H2,1H3/t24-,26+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting


Bioorg Med Chem Lett 20: 832-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.094
BindingDB Entry DOI: 10.7270/Q2FX79JH
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306449
PNG
((6aS,13bS)-11-chloro-4-(4-(dimethylamino)phenyl)-7...)
Show SMILES CN(C)c1ccc(cc1)-c1cccc2[C@H]3[C@H](CCc12)N(C)CCc1cc(Cl)c(O)cc31 |r|
Show InChI InChI=1S/C27H29ClN2O/c1-29(2)19-9-7-17(8-10-19)20-5-4-6-22-21(20)11-12-25-27(22)23-16-26(31)24(28)15-18(23)13-14-30(25)3/h4-10,15-16,25,27,31H,11-14H2,1-3H3/t25-,27+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting


Bioorg Med Chem Lett 20: 832-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.094
BindingDB Entry DOI: 10.7270/Q2FX79JH
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306448
PNG
((6aS,13bS)-11-chloro-4-(4-methoxyphenyl)-7-methyl-...)
Show SMILES COc1ccc(cc1)-c1cccc2[C@H]3[C@H](CCc12)N(C)CCc1cc(Cl)c(O)cc31 |r|
Show InChI InChI=1S/C26H26ClNO2/c1-28-13-12-17-14-23(27)25(29)15-22(17)26-21-5-3-4-19(20(21)10-11-24(26)28)16-6-8-18(30-2)9-7-16/h3-9,14-15,24,26,29H,10-13H2,1-2H3/t24-,26+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting


Bioorg Med Chem Lett 20: 832-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.094
BindingDB Entry DOI: 10.7270/Q2FX79JH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258904
PNG
(US9499502, 9e)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2cnc(cn2)C(F)(F)F)ccc1F |r|
Show InChI InChI=1/C19H19F4N5O3S/c1-17(2)16(24)28-18(3,9-32(17,30)31)11-6-10(4-5-12(11)20)27-15(29)13-7-26-14(8-25-13)19(21,22)23/h4-8H,9H2,1-3H3,(H2,24,28)(H,27,29)/t18-/s2
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0.700 -53.1n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258896
PNG
(US9499502, 6)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2ccc(cn2)C(F)(F)F)ccc1F |r|
Show InChI InChI=1/C20H20F4N4O3S/c1-18(2)17(25)28-19(3,10-32(18,30)31)13-8-12(5-6-14(13)21)27-16(29)15-7-4-11(9-26-15)20(22,23)24/h4-9H,10H2,1-3H3,(H2,25,28)(H,27,29)/t19-/s2
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0.700 -53.1n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258893
PNG
(US9499502, 3)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(=N)N1 |r|
Show InChI InChI=1/C19H22FN5O4S/c1-18(2)17(21)25-19(3,10-30(18,27)28)12-7-11(5-6-13(12)20)24-16(26)14-8-23-15(29-4)9-22-14/h5-9H,10H2,1-4H3,(H2,21,25)(H,24,26)/t19-/s2
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0.700 -53.1n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50345934
PNG
(9-Allylamino-3-(4-bromo-phenyl)-3H-pyrido[3',2':4,...)
Show SMILES Brc1ccc(cc1)-n1cnc2c(sc3nccc(NCC=C)c23)c1=O
Show InChI InChI=1S/C18H13BrN4OS/c1-2-8-20-13-7-9-21-17-14(13)15-16(25-17)18(24)23(10-22-15)12-5-3-11(19)4-6-12/h2-7,9-10H,1,8H2,(H,20,21)
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0.700n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at rat mGluR1


Bioorg Med Chem Lett 19: 3199-203 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.104
BindingDB Entry DOI: 10.7270/Q27081SJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50345950
PNG
(3-(4-Bromo-phenyl)-9-prop-2-ynylamino-3H-pyrido[3'...)
Show SMILES Brc1ccc(cc1)-n1cnc2c(sc3nccc(NCC#C)c23)c1=O
Show InChI InChI=1S/C18H11BrN4OS/c1-2-8-20-13-7-9-21-17-14(13)15-16(25-17)18(24)23(10-22-15)12-5-3-11(19)4-6-12/h1,3-7,9-10H,8H2,(H,20,21)
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0.700n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at rat mGluR1


Bioorg Med Chem Lett 19: 3199-203 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.104
BindingDB Entry DOI: 10.7270/Q27081SJ
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306325
PNG
(1-((6aS,13bR)-11-chloro-12-hydroxy-7-methyl-6,6a,7...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]2[C@@H]1CCc1cc(NC(=O)Nc3c(Cl)cccc3Cl)ccc21 |r|
Show InChI InChI=1S/C26H24Cl3N3O2/c1-32-10-9-15-12-21(29)23(33)13-18(15)24-17-7-6-16(11-14(17)5-8-22(24)32)30-26(34)31-25-19(27)3-2-4-20(25)28/h2-4,6-7,11-13,22,24,33H,5,8-10H2,1H3,(H2,30,31,34)/t22-,24+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D1 receptor


Bioorg Med Chem Lett 20: 836-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.100
BindingDB Entry DOI: 10.7270/Q23N23HT
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306323
PNG
(CHEMBL600986 | N-((6aS,13bR)-11-chloro-12-hydroxy-...)
Show SMILES CCS(=O)(=O)Nc1ccc2[C@H]3[C@H](CCc2c1)N(C)CCc1cc(Cl)c(O)cc31 |r|
Show InChI InChI=1S/C21H25ClN2O3S/c1-3-28(26,27)23-15-5-6-16-13(10-15)4-7-19-21(16)17-12-20(25)18(22)11-14(17)8-9-24(19)2/h5-6,10-12,19,21,23,25H,3-4,7-9H2,1-2H3/t19-,21+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D1 receptor


Bioorg Med Chem Lett 20: 836-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.100
BindingDB Entry DOI: 10.7270/Q23N23HT
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50306319
PNG
((R)-5-(4-((benzyl(2,4-difluorophenyl)amino)methyl)...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccc(CN(Cc2ccccc2)c2ccc(F)cc2F)cc1 |r|
Show InChI InChI=1S/C31H29ClF2N2O/c1-35-14-13-24-15-28(32)31(37)17-26(24)27(20-35)23-9-7-22(8-10-23)19-36(18-21-5-3-2-4-6-21)30-12-11-25(33)16-29(30)34/h2-12,15-17,27,37H,13-14,18-20H2,1H3/t27-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D1 receptor


Bioorg Med Chem Lett 20: 836-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.100
BindingDB Entry DOI: 10.7270/Q23N23HT
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM249099
PNG
(US9453034, 12a)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ncc(cc2C2CC2)C#N)ccc1F |r|
Show InChI InChI=1/C24H25FN6O3S/c1-23(13-35(33,34)24(22(27)30-23)11-31(2)12-24)18-8-16(5-6-19(18)25)29-21(32)20-17(15-3-4-15)7-14(9-26)10-28-20/h5-8,10,15H,3-4,11-13H2,1-2H3,(H2,27,30)(H,29,32)/t23-/s2
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0.800 -52.8n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190714
PNG
(US9181236, 18)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCCC2)C(=N)N1)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F |r|
Show InChI InChI=1/C21H21Cl2FN4O3S/c1-20(11-32(30,31)21(19(25)28-20)6-2-3-7-21)14-9-13(4-5-16(14)24)27-18(29)17-15(23)8-12(22)10-26-17/h4-5,8-10H,2-3,6-7,11H2,1H3,(H2,25,28)(H,27,29)/t20-/s2
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0.800 -52.8n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
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