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Compile Data Set for Download or QSAR

Found 1094 hits with Last Name = 'harting' and Initial = 'j'   
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
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149478
PNG
(US8975261, I-46)
Show SMILES Cc1nn(C)c(C)c1-c1cnc(C)nc1OC[C@H]1C[C@@H]1c1ccc2ccccc2n1
Show InChI InChI=1S/C24H25N5O/c1-14-23(15(2)29(4)28-14)20-12-25-16(3)26-24(20)30-13-18-11-19(18)22-10-9-17-7-5-6-8-21(17)27-22/h5-10,12,18-19H,11,13H2,1-4H3/t18-,19+/m1/s1
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0.00200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149477
PNG
(US8975261, I-42)
Show SMILES Cn1cc(cn1)-c1cc2ccncc2nc1OC[C@H]1C[C@@H]1c1ccc2ncccc2n1
Show InChI InChI=1S/C24H20N6O/c1-30-13-17(11-27-30)19-9-15-6-8-25-12-23(15)29-24(19)31-14-16-10-18(16)20-4-5-21-22(28-20)3-2-7-26-21/h2-9,11-13,16,18H,10,14H2,1H3/t16-,18+/m1/s1
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0.0400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149487
PNG
(US8975261, I-31)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)ncc1C1=CCC(O)CC1
Show InChI InChI=1S/C21H25N3O3/c1-13-22-11-19(14-3-5-16(25)6-4-14)21(24-13)27-12-15-9-18(15)20-8-7-17(26-2)10-23-20/h3,7-8,10-11,15-16,18,25H,4-6,9,12H2,1-2H3/t15-,16?,18+/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149485
PNG
(US8975261, I-36)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)c(C)nc1-c1cncc(OC)c1
Show InChI InChI=1S/C22H24N4O3/c1-13-14(2)26-22(21(25-13)15-7-18(28-4)10-23-9-15)29-12-16-8-19(16)20-6-5-17(27-3)11-24-20/h5-7,9-11,16,19H,8,12H2,1-4H3/t16-,19+/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149475
PNG
(US8975261, LL3)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc2cccnc2cc1-c1cnn(CCO)c1
Show InChI InChI=1S/C23H23N5O3/c1-30-17-4-5-20(25-12-17)18-9-15(18)14-31-23-19(16-11-26-28(13-16)7-8-29)10-22-21(27-23)3-2-6-24-22/h2-6,10-13,15,18,29H,7-9,14H2,1H3/t15-,18+/m1/s1
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0.230n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149476
PNG
(US8975261, MM4)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)ncc1-c1cnn(C)c1
Show InChI InChI=1S/C19H21N5O2/c1-12-20-9-17(14-7-22-24(2)10-14)19(23-12)26-11-13-6-16(13)18-5-4-15(25-3)8-21-18/h4-5,7-10,13,16H,6,11H2,1-3H3/t13-,16+/m1/s1
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0.25n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149486
PNG
(US8975261, I-39)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1ncc(C)cc1-c1cnn2CCCc12
Show InChI InChI=1S/C22H24N4O2/c1-14-8-18(19-12-25-26-7-3-4-21(19)26)22(24-10-14)28-13-15-9-17(15)20-6-5-16(27-2)11-23-20/h5-6,8,10-12,15,17H,3-4,7,9,13H2,1-2H3/t15-,17+/m1/s1
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0.340n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149479
PNG
(US8975261, TT1)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)ncc1\C=C\c1cccnc1
Show InChI InChI=1S/C22H22N4O2/c1-15-24-12-17(6-5-16-4-3-9-23-11-16)22(26-15)28-14-18-10-20(18)21-8-7-19(27-2)13-25-21/h3-9,11-13,18,20H,10,14H2,1-2H3/b6-5+/t18-,20+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149488
PNG
(US8975261, I-57)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)ncc1-c1csc(C)n1
Show InChI InChI=1S/C19H20N4O2S/c1-11-20-8-16(18-10-26-12(2)23-18)19(22-11)25-9-13-6-15(13)17-5-4-14(24-3)7-21-17/h4-5,7-8,10,13,15H,6,9H2,1-3H3/t13-,15+/m1/s1
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0.780n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149483
PNG
(US8975261, I-73)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)ncc1-c1ccc(C)nc1
Show InChI InChI=1S/C21H22N4O2/c1-13-4-5-15(9-22-13)19-11-23-14(2)25-21(19)27-12-16-8-18(16)20-7-6-17(26-3)10-24-20/h4-7,9-11,16,18H,8,12H2,1-3H3/t16-,18+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149480
PNG
(US8975261, RR4)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc2cccnc2cc1C1CCCN(C1)C(C)=O
Show InChI InChI=1S/C25H28N4O3/c1-16(30)29-10-4-5-17(14-29)21-12-24-23(6-3-9-26-24)28-25(21)32-15-18-11-20(18)22-8-7-19(31-2)13-27-22/h3,6-9,12-13,17-18,20H,4-5,10-11,14-15H2,1-2H3/t17?,18-,20+/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149482
PNG
(US8975261, I-54)
Show SMILES Cc1ncc(-c2cnn(C)c2)c(OC[C@H]2C[C@@H]2c2ccn(C)n2)n1
Show InChI InChI=1S/C17H20N6O/c1-11-18-8-15(13-7-19-23(3)9-13)17(20-11)24-10-12-6-14(12)16-4-5-22(2)21-16/h4-5,7-9,12,14H,6,10H2,1-3H3/t12-,14+/m1/s1
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3.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149484
PNG
(US8975261, I-55)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)ncc1-c1nnc(s1)C1CC1
Show InChI InChI=1S/C20H21N5O2S/c1-11-21-9-16(20-25-24-19(28-20)12-3-4-12)18(23-11)27-10-13-7-15(13)17-6-5-14(26-2)8-22-17/h5-6,8-9,12-13,15H,3-4,7,10H2,1-2H3/t13-,15+/m1/s1
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4.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM149481
PNG
(US8975261, SS1)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nc(C)ncc1CN1CCC(F)(F)C1
Show InChI InChI=1S/C20H24F2N4O2/c1-13-23-8-15(10-26-6-5-20(21,22)12-26)19(25-13)28-11-14-7-17(14)18-4-3-16(27-2)9-24-18/h3-4,8-9,14,17H,5-7,10-12H2,1-2H3/t14-,17+/m1/s1
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60.8n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8975261 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P5F
More data for this
Ligand-Target Pair
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)


Article DOI: 10.1016/j.bmcl.2016.01.021
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)


Article DOI: 10.1016/j.bmcl.2016.01.021
BindingDB Entry DOI: 10.7270/Q2NV9M4S
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM86708
PNG
(CAS_146714-97-8 | CHEMBL31354 | CHEMBL514874 | CHE...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
Show InChI InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
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n/an/a 0.370n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
In vitro affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in rat hippocampus


J Med Chem 43: 432-9 (2000)


Article DOI: 10.1021/jm991088y
BindingDB Entry DOI: 10.7270/Q2513XFN
More data for this
Ligand-Target Pair
Serotonin 1B/1D receptor


(Rattus norvegicus (Rat))
BDBM50084952
PNG
(4'-Carbamimidoyl-2'-methyl-biphenyl-4-carboxylic a...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)C(N)=N)cc1N1CCN(C)CC1
Show InChI InChI=1S/C27H31N5O2/c1-18-16-21(26(28)29)8-10-23(18)19-4-6-20(7-5-19)27(33)30-22-9-11-25(34-3)24(17-22)32-14-12-31(2)13-15-32/h4-11,16-17H,12-15H2,1-3H3,(H3,28,29)(H,30,33)
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n/an/a 0.5n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio binding assay


J Med Chem 43: 517-25 (2000)


Article DOI: 10.1021/jm990397l
BindingDB Entry DOI: 10.7270/Q2WM1CNB
More data for this
Ligand-Target Pair
Serotonin 1B/1D receptor


(Rattus norvegicus (Rat))
BDBM50084958
PNG
(2'-Methyl-4'-(5-methyl-[1,3,4]oxadiazol-2-yl)-biph...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2nnc(C)o2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C29H31N5O3/c1-19-17-23(29-32-31-20(2)37-29)9-11-25(19)21-5-7-22(8-6-21)28(35)30-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,30,35)
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n/an/a 0.930n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio binding assay


J Med Chem 43: 517-25 (2000)


Article DOI: 10.1021/jm990397l
BindingDB Entry DOI: 10.7270/Q2WM1CNB
More data for this
Ligand-Target Pair
Serotonin 1B/1D receptor


(Rattus norvegicus (Rat))
BDBM50084953
PNG
(2-Methyl-biphenyl-4,4'-dicarboxylic acid 4-amide 4...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)C(N)=O)cc1N1CCN(C)CC1
Show InChI InChI=1S/C27H30N4O3/c1-18-16-21(26(28)32)8-10-23(18)19-4-6-20(7-5-19)27(33)29-22-9-11-25(34-3)24(17-22)31-14-12-30(2)13-15-31/h4-11,16-17H,12-15H2,1-3H3,(H2,28,32)(H,29,33)
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n/an/a 1.30n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio binding assay


J Med Chem 43: 517-25 (2000)


Article DOI: 10.1021/jm990397l
BindingDB Entry DOI: 10.7270/Q2WM1CNB
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50084858
PNG
(CHEMBL137298 | Cyclohexanecarboxylic acid (2-{4-[2...)
Show SMILES FCCOc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
Show InChI InChI=1S/C26H35FN4O2/c27-13-21-33-24-11-5-4-10-23(24)30-18-15-29(16-19-30)17-20-31(25-12-6-7-14-28-25)26(32)22-8-2-1-3-9-22/h4-7,10-12,14,22H,1-3,8-9,13,15-21H2
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n/an/a 1.55n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
In vitro affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in rat hippocampus


J Med Chem 43: 432-9 (2000)


Article DOI: 10.1021/jm991088y
BindingDB Entry DOI: 10.7270/Q2513XFN
More data for this
Ligand-Target Pair
Serotonin 1B/1D receptor


(Rattus norvegicus (Rat))
BDBM79215
PNG
(CHEMBL15928 | GR 127935 | GR 127935 hydrochloride ...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)
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n/an/a 1.60n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1B receptor in rat frontal cortex using [125I]-iodocyanopindolol as radio-ligand.


J Med Chem 43: 1149-57 (2000)


Article DOI: 10.1021/jm9811054
BindingDB Entry DOI: 10.7270/Q2VD6XPX
More data for this
Ligand-Target Pair
Serotonin 1B/1D receptor


(Rattus norvegicus (Rat))
BDBM79215
PNG
(CHEMBL15928 | GR 127935 | GR 127935 hydrochloride ...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)
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University of Groningen

Curated by ChEMBL


Assay Description
Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio binding assay


J Med Chem 43: 517-25 (2000)


Article DOI: 10.1021/jm990397l
BindingDB Entry DOI: 10.7270/Q2WM1CNB
More data for this
Ligand-Target Pair
Serotonin 1B/1D receptor


(Rattus norvegicus (Rat))
BDBM50084959
PNG
(11'-Methyl-5-[[2'-methyl-4'-(5-methyl-1,2,4-oxadia...)
Show SMILES CN1CCC2(COc3cc4CCN(C(=O)c5ccc(cc5)-c5ccc(cc5C)-c5noc(C)n5)c4cc23)CC1
Show InChI InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3
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University of Groningen

Curated by ChEMBL


Assay Description
Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio binding assay


J Med Chem 43: 517-25 (2000)


Article DOI: 10.1021/jm990397l
BindingDB Entry DOI: 10.7270/Q2WM1CNB
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50084855
PNG
(CHEMBL423361 | Cyclohexanecarboxylic acid {2-[4-(2...)
Show SMILES Oc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
Show InChI InChI=1S/C24H32N4O2/c29-22-11-5-4-10-21(22)27-17-14-26(15-18-27)16-19-28(23-12-6-7-13-25-23)24(30)20-8-2-1-3-9-20/h4-7,10-13,20,29H,1-3,8-9,14-19H2
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n/an/a 2.10n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
In vitro affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in rat hippocampus


J Med Chem 43: 432-9 (2000)


Article DOI: 10.1021/jm991088y
BindingDB Entry DOI: 10.7270/Q2513XFN
More data for this
Ligand-Target Pair
Serotonin 1B/1D receptor


(Rattus norvegicus (Rat))
BDBM50086096
PNG
(2'-Methyl-4'-(5-methyl-[1,2,4]oxadiazol-3-yl)-biph...)
Show SMILES CN1CCC2(COc3ccc(NC(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)cc23)CC1
Show InChI InChI=1S/C30H30N4O3/c1-19-16-23(28-31-20(2)37-33-28)8-10-25(19)21-4-6-22(7-5-21)29(35)32-24-9-11-27-26(17-24)30(18-36-27)12-14-34(3)15-13-30/h4-11,16-17H,12-15,18H2,1-3H3,(H,32,35)
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Merck KGaA

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1B receptor in rat frontal cortex using [125I]-iodocyanopindolol as radio-ligand.


J Med Chem 43: 1149-57 (2000)


Article DOI: 10.1021/jm9811054
BindingDB Entry DOI: 10.7270/Q2VD6XPX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50084952
PNG
(4'-Carbamimidoyl-2'-methyl-biphenyl-4-carboxylic a...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)C(N)=N)cc1N1CCN(C)CC1
Show InChI InChI=1S/C27H31N5O2/c1-18-16-21(26(28)29)8-10-23(18)19-4-6-20(7-5-19)27(33)30-22-9-11-25(34-3)24(17-22)32-14-12-31(2)13-15-32/h4-11,16-17H,12-15H2,1-3H3,(H3,28,29)(H,30,33)
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n/an/a 3n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition affinity against 5-HT-1D receptor in bovine caudate nucleus using radio binding assay


J Med Chem 43: 517-25 (2000)


Article DOI: 10.1021/jm990397l
BindingDB Entry DOI: 10.7270/Q2WM1CNB
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM213143
PNG
(US9278960, 8-50 | US9636337, 8-50)
Show SMILES COc1ccc(cc1F)-c1cc(nc2cc(CCc3cnc(C)nc3)ccc12)C(N)=O
Show InChI InChI=1S/C24H21FN4O2/c1-14-27-12-16(13-28-14)4-3-15-5-7-18-19(11-22(24(26)30)29-21(18)9-15)17-6-8-23(31-2)20(25)10-17/h5-13H,3-4H2,1-2H3,(H2,26,30)
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n/an/a 4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9278960 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6BQW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM213143
PNG
(US9278960, 8-50 | US9636337, 8-50)
Show SMILES COc1ccc(cc1F)-c1cc(nc2cc(CCc3cnc(C)nc3)ccc12)C(N)=O
Show InChI InChI=1S/C24H21FN4O2/c1-14-27-12-16(13-28-14)4-3-15-5-7-18-19(11-22(24(26)30)29-21(18)9-15)17-6-8-23(31-2)20(25)10-17/h5-13H,3-4H2,1-2H3,(H2,26,30)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9636337 (2017)


Article DOI: 10.1021/jm021123s
BindingDB Entry DOI: 10.7270/Q2F191TK
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM213143
PNG
(US9278960, 8-50 | US9636337, 8-50)
Show SMILES COc1ccc(cc1F)-c1cc(nc2cc(CCc3cnc(C)nc3)ccc12)C(N)=O
Show InChI InChI=1S/C24H21FN4O2/c1-14-27-12-16(13-28-14)4-3-15-5-7-18-19(11-22(24(26)30)29-21(18)9-15)17-6-8-23(31-2)20(25)10-17/h5-13H,3-4H2,1-2H3,(H2,26,30)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9663506 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34H4
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM213110
PNG
(US9278960, 8-17 | US9278960, 8-18 | US9636337, 8-1...)
Show SMILES NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(cc2n1)C(O)Cc1cccnc1
Show InChI InChI=1S/C23H18FN3O2/c24-17-6-3-15(4-7-17)19-12-21(23(25)29)27-20-11-16(5-8-18(19)20)22(28)10-14-2-1-9-26-13-14/h1-9,11-13,22,28H,10H2,(H2,25,29)
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n/an/a 5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9278960 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6BQW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM213110
PNG
(US9278960, 8-17 | US9278960, 8-18 | US9636337, 8-1...)
Show SMILES NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(cc2n1)C(O)Cc1cccnc1
Show InChI InChI=1S/C23H18FN3O2/c24-17-6-3-15(4-7-17)19-12-21(23(25)29)27-20-11-16(5-8-18(19)20)22(28)10-14-2-1-9-26-13-14/h1-9,11-13,22,28H,10H2,(H2,25,29)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9663506 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34H4
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM212882
PNG
(US9278960, 2-29 | US9663506, Example 2-29)
Show SMILES Cc1ccc(cc1)-c1cc(nc2cc(CN3C(=O)CCC3=O)ccc12)C(N)=O
Show InChI InChI=1S/C22H19N3O3/c1-13-2-5-15(6-3-13)17-11-19(22(23)28)24-18-10-14(4-7-16(17)18)12-25-20(26)8-9-21(25)27/h2-7,10-11H,8-9,12H2,1H3,(H2,23,28)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9278960 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6BQW
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM213133
PNG
(US9278960, 8-40 | US9278960, 8-41 | US9636337, 8-4...)
Show SMILES COc1ccc(cc1)-c1cc(nc2cc(ccc12)C(C)Cc1cccnc1)C(N)=O
Show InChI InChI=1S/C25H23N3O2/c1-16(12-17-4-3-11-27-15-17)19-7-10-21-22(18-5-8-20(30-2)9-6-18)14-24(25(26)29)28-23(21)13-19/h3-11,13-16H,12H2,1-2H3,(H2,26,29)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9278960 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6BQW
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM213144
PNG
(US9278960, 8-51 | US9636337, 8-51)
Show SMILES COc1cc(F)c(c(F)c1)-c1cc(nc2cc(CCc3cnc(C)nc3)ccc12)C(N)=O
Show InChI InChI=1S/C24H20F2N4O2/c1-13-28-11-15(12-29-13)4-3-14-5-6-17-18(10-22(24(27)31)30-21(17)7-14)23-19(25)8-16(32-2)9-20(23)26/h5-12H,3-4H2,1-2H3,(H2,27,31)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9278960 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6BQW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM212882
PNG
(US9278960, 2-29 | US9663506, Example 2-29)
Show SMILES Cc1ccc(cc1)-c1cc(nc2cc(CN3C(=O)CCC3=O)ccc12)C(N)=O
Show InChI InChI=1S/C22H19N3O3/c1-13-2-5-15(6-3-13)17-11-19(22(23)28)24-18-10-14(4-7-16(17)18)12-25-20(26)8-9-21(25)27/h2-7,10-11H,8-9,12H2,1H3,(H2,23,28)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9636337 (2017)


Article DOI: 10.1021/jm021123s
BindingDB Entry DOI: 10.7270/Q2F191TK
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM212882
PNG
(US9278960, 2-29 | US9663506, Example 2-29)
Show SMILES Cc1ccc(cc1)-c1cc(nc2cc(CN3C(=O)CCC3=O)ccc12)C(N)=O
Show InChI InChI=1S/C22H19N3O3/c1-13-2-5-15(6-3-13)17-11-19(22(23)28)24-18-10-14(4-7-16(17)18)12-25-20(26)8-9-21(25)27/h2-7,10-11H,8-9,12H2,1H3,(H2,23,28)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9663506 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34H4
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM213133
PNG
(US9278960, 8-40 | US9278960, 8-41 | US9636337, 8-4...)
Show SMILES COc1ccc(cc1)-c1cc(nc2cc(ccc12)C(C)Cc1cccnc1)C(N)=O
Show InChI InChI=1S/C25H23N3O2/c1-16(12-17-4-3-11-27-15-17)19-7-10-21-22(18-5-8-20(30-2)9-6-18)14-24(25(26)29)28-23(21)13-19/h3-11,13-16H,12H2,1-2H3,(H2,26,29)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9663506 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34H4
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM213144
PNG
(US9278960, 8-51 | US9636337, 8-51)
Show SMILES COc1cc(F)c(c(F)c1)-c1cc(nc2cc(CCc3cnc(C)nc3)ccc12)C(N)=O
Show InChI InChI=1S/C24H20F2N4O2/c1-13-28-11-15(12-29-13)4-3-14-5-6-17-18(10-22(24(27)31)30-21(17)7-14)23-19(25)8-16(32-2)9-20(23)26/h5-12H,3-4H2,1-2H3,(H2,27,31)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9663506 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34H4
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM213110
PNG
(US9278960, 8-17 | US9278960, 8-18 | US9636337, 8-1...)
Show SMILES NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(cc2n1)C(O)Cc1cccnc1
Show InChI InChI=1S/C23H18FN3O2/c24-17-6-3-15(4-7-17)19-12-21(23(25)29)27-20-11-16(5-8-18(19)20)22(28)10-14-2-1-9-26-13-14/h1-9,11-13,22,28H,10H2,(H2,25,29)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9636337 (2017)


Article DOI: 10.1021/jm021123s
BindingDB Entry DOI: 10.7270/Q2F191TK
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM213110
PNG
(US9278960, 8-17 | US9278960, 8-18 | US9636337, 8-1...)
Show SMILES NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(cc2n1)C(O)Cc1cccnc1
Show InChI InChI=1S/C23H18FN3O2/c24-17-6-3-15(4-7-17)19-12-21(23(25)29)27-20-11-16(5-8-18(19)20)22(28)10-14-2-1-9-26-13-14/h1-9,11-13,22,28H,10H2,(H2,25,29)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9636337 (2017)


Article DOI: 10.1021/jm021123s
BindingDB Entry DOI: 10.7270/Q2F191TK
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM213133
PNG
(US9278960, 8-40 | US9278960, 8-41 | US9636337, 8-4...)
Show SMILES COc1ccc(cc1)-c1cc(nc2cc(ccc12)C(C)Cc1cccnc1)C(N)=O
Show InChI InChI=1S/C25H23N3O2/c1-16(12-17-4-3-11-27-15-17)19-7-10-21-22(18-5-8-20(30-2)9-6-18)14-24(25(26)29)28-23(21)13-19/h3-11,13-16H,12H2,1-2H3,(H2,26,29)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9636337 (2017)


Article DOI: 10.1021/jm021123s
BindingDB Entry DOI: 10.7270/Q2F191TK
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM213144
PNG
(US9278960, 8-51 | US9636337, 8-51)
Show SMILES COc1cc(F)c(c(F)c1)-c1cc(nc2cc(CCc3cnc(C)nc3)ccc12)C(N)=O
Show InChI InChI=1S/C24H20F2N4O2/c1-13-28-11-15(12-29-13)4-3-14-5-6-17-18(10-22(24(27)31)30-21(17)7-14)23-19(25)8-16(32-2)9-20(23)26/h5-12H,3-4H2,1-2H3,(H2,27,31)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9636337 (2017)


Article DOI: 10.1021/jm021123s
BindingDB Entry DOI: 10.7270/Q2F191TK
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM213110
PNG
(US9278960, 8-17 | US9278960, 8-18 | US9636337, 8-1...)
Show SMILES NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(cc2n1)C(O)Cc1cccnc1
Show InChI InChI=1S/C23H18FN3O2/c24-17-6-3-15(4-7-17)19-12-21(23(25)29)27-20-11-16(5-8-18(19)20)22(28)10-14-2-1-9-26-13-14/h1-9,11-13,22,28H,10H2,(H2,25,29)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9663506 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34H4
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM213110
PNG
(US9278960, 8-17 | US9278960, 8-18 | US9636337, 8-1...)
Show SMILES NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(cc2n1)C(O)Cc1cccnc1
Show InChI InChI=1S/C23H18FN3O2/c24-17-6-3-15(4-7-17)19-12-21(23(25)29)27-20-11-16(5-8-18(19)20)22(28)10-14-2-1-9-26-13-14/h1-9,11-13,22,28H,10H2,(H2,25,29)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9278960 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6BQW
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM213104
PNG
(US9278960, 8-10 | US9278960, 8-11)
Show SMILES COc1ccc(c(F)c1)-c1cc(nc2cc(ccc12)C(C)Cc1cnc(C)nc1)C(N)=O
Show InChI InChI=1S/C25H23FN4O2/c1-14(8-16-12-28-15(2)29-13-16)17-4-6-20-21(11-24(25(27)31)30-23(20)9-17)19-7-5-18(32-3)10-22(19)26/h4-7,9-14H,8H2,1-3H3,(H2,27,31)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9278960 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6BQW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM213126
PNG
(US9278960, 8-33 | US9636337, 8-33)
Show SMILES COc1ccc(c(F)c1)-c1cc(nc2cc(CCc3cnc(nc3)C#N)ccc12)C(N)=O
Show InChI InChI=1S/C24H18FN5O2/c1-32-16-5-7-17(20(25)9-16)19-10-22(24(27)31)30-21-8-14(4-6-18(19)21)2-3-15-12-28-23(11-26)29-13-15/h4-10,12-13H,2-3H2,1H3,(H2,27,31)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9663506 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34H4
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM213126
PNG
(US9278960, 8-33 | US9636337, 8-33)
Show SMILES COc1ccc(c(F)c1)-c1cc(nc2cc(CCc3cnc(nc3)C#N)ccc12)C(N)=O
Show InChI InChI=1S/C24H18FN5O2/c1-32-16-5-7-17(20(25)9-16)19-10-22(24(27)31)30-21-8-14(4-6-18(19)21)2-3-15-12-28-23(11-26)29-13-15/h4-10,12-13H,2-3H2,1H3,(H2,27,31)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9278960 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6BQW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM213122
PNG
(US9278960, 8-29 | US9636337, 8-29)
Show SMILES COc1ccc(c(F)c1)-c1cc(nc2cc(CCc3cnc(C)nc3)ccc12)C(N)=O
Show InChI InChI=1S/C24H21FN4O2/c1-14-27-12-16(13-28-14)4-3-15-5-7-19-20(11-23(24(26)30)29-22(19)9-15)18-8-6-17(31-2)10-21(18)25/h5-13H,3-4H2,1-2H3,(H2,26,30)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9663506 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34H4
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM213074
PNG
(US9278960, 6-21 | US9663506, Example 6-21)
Show SMILES Cn1cc(cn1)-c1cc(nc2cc(Cc3ccnc(c3)C(F)(F)F)ccc12)C(N)=O
Show InChI InChI=1S/C21H16F3N5O/c1-29-11-14(10-27-29)16-9-18(20(25)30)28-17-7-12(2-3-15(16)17)6-13-4-5-26-19(8-13)21(22,23)24/h2-5,7-11H,6H2,1H3,(H2,25,30)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9278960 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6BQW
More data for this
Ligand-Target Pair
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