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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50042698   
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
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50379862
PNG
(CHEMBL2011870)
Show SMILES COc1ccc(cc1)-c1nsc(NC(=O)[C@@H]2C[C@H]2C)c1C |r|
Show InChI InChI=1S/C16H18N2O2S/c1-9-8-13(9)15(19)17-16-10(2)14(18-21-16)11-4-6-12(20-3)7-5-11/h4-7,9,13H,8H2,1-3H3,(H,17,19)/t9-,13-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429654
PNG
(CHEMBL2334977)
Show SMILES COc1cccc(n1)-c1c(NC(=O)[C@@H]2C[C@H]2C)snc1-c1ccc2nn(C)cc2c1 |r|
Show InChI InChI=1S/C22H21N5O2S/c1-12-9-15(12)21(28)24-22-19(17-5-4-6-18(23-17)29-3)20(26-30-22)13-7-8-16-14(10-13)11-27(2)25-16/h4-8,10-12,15H,9H2,1-3H3,(H,24,28)/t12-,15-/m1/s1
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n/an/a 190n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429659
PNG
(CHEMBL2334972)
Show SMILES C[C@@H]1C[C@H]1C(=O)Nc1snc(c1-c1ccccn1)-c1ccc2nn(C)cc2c1 |r|
Show InChI InChI=1S/C21H19N5OS/c1-12-9-15(12)20(27)23-21-18(17-5-3-4-8-22-17)19(25-28-21)13-6-7-16-14(10-13)11-26(2)24-16/h3-8,10-12,15H,9H2,1-2H3,(H,23,27)/t12-,15-/m1/s1
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n/an/a 238n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429655
PNG
(CHEMBL2334976)
Show SMILES CCc1cccc(n1)-c1c(NC(=O)[C@@H]2C[C@H]2C)snc1-c1ccc2nn(C)cc2c1 |r|
Show InChI InChI=1S/C23H23N5OS/c1-4-16-6-5-7-19(24-16)20-21(14-8-9-18-15(11-14)12-28(3)26-18)27-30-23(20)25-22(29)17-10-13(17)2/h5-9,11-13,17H,4,10H2,1-3H3,(H,25,29)/t13-,17-/m1/s1
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n/an/a 279n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429642
PNG
(CHEMBL2334989)
Show SMILES CC(C)c1cccc(n1)-c1c(NC(=O)C2CC2)snc1-c1ccc2nn(C)cc2c1
Show InChI InChI=1S/C23H23N5OS/c1-13(2)17-5-4-6-19(24-17)20-21(27-30-23(20)25-22(29)14-7-8-14)15-9-10-18-16(11-15)12-28(3)26-18/h4-6,9-14H,7-8H2,1-3H3,(H,25,29)
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n/an/a 397n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429651
PNG
(CHEMBL2334980)
Show SMILES CCCc1cccc(n1)-c1c(NC(=O)[C@@H]2C[C@H]2C)snc1-c1ccc2nn(C)cc2c1 |r|
Show InChI InChI=1S/C24H25N5OS/c1-4-6-17-7-5-8-20(25-17)21-22(15-9-10-19-16(12-15)13-29(3)27-19)28-31-24(21)26-23(30)18-11-14(18)2/h5,7-10,12-14,18H,4,6,11H2,1-3H3,(H,26,30)/t14-,18-/m1/s1
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n/an/a 409n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429650
PNG
(CHEMBL2334981)
Show SMILES CC(C)c1cccc(n1)-c1c(NC(=O)[C@@H]2C[C@H]2C)snc1-c1ccc2nn(C)cc2c1 |r|
Show InChI InChI=1S/C24H25N5OS/c1-13(2)18-6-5-7-20(25-18)21-22(15-8-9-19-16(11-15)12-29(4)27-19)28-31-24(21)26-23(30)17-10-14(17)3/h5-9,11-14,17H,10H2,1-4H3,(H,26,30)/t14-,17-/m1/s1
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n/an/a 644n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429648
PNG
(CHEMBL2334983)
Show SMILES C[C@@H]1C[C@H]1C(=O)Nc1snc(c1-c1cccc(n1)C1CCC1)-c1ccc2nn(C)cc2c1 |r|
Show InChI InChI=1S/C25H25N5OS/c1-14-11-18(14)24(31)27-25-22(21-8-4-7-19(26-21)15-5-3-6-15)23(29-32-25)16-9-10-20-17(12-16)13-30(2)28-20/h4,7-10,12-15,18H,3,5-6,11H2,1-2H3,(H,27,31)/t14-,18-/m1/s1
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n/an/a 687n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429649
PNG
(CHEMBL2334982)
Show SMILES C[C@@H]1C[C@H]1C(=O)Nc1snc(c1-c1cccc(n1)C1CC1)-c1ccc2nn(C)cc2c1 |r|
Show InChI InChI=1S/C24H23N5OS/c1-13-10-17(13)23(30)26-24-21(20-5-3-4-18(25-20)14-6-7-14)22(28-31-24)15-8-9-19-16(11-15)12-29(2)27-19/h3-5,8-9,11-14,17H,6-7,10H2,1-2H3,(H,26,30)/t13-,17-/m1/s1
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n/an/a 735n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429647
PNG
(CHEMBL2334984)
Show SMILES C[C@@H]1C[C@H]1C(=O)Nc1snc(c1-c1cccc(n1)C1CCCC1)-c1ccc2nn(C)cc2c1 |r|
Show InChI InChI=1S/C26H27N5OS/c1-15-12-19(15)25(32)28-26-23(22-9-5-8-20(27-22)16-6-3-4-7-16)24(30-33-26)17-10-11-21-18(13-17)14-31(2)29-21/h5,8-11,13-16,19H,3-4,6-7,12H2,1-2H3,(H,28,32)/t15-,19-/m1/s1
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n/an/a 891n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429656
PNG
(CHEMBL2334975)
Show SMILES C[C@@H]1C[C@H]1C(=O)Nc1snc(c1-c1cccc(n1)C(F)F)-c1ccc2nn(C)cc2c1 |r|
Show InChI InChI=1S/C22H19F2N5OS/c1-11-8-14(11)21(30)26-22-18(16-4-3-5-17(25-16)20(23)24)19(28-31-22)12-6-7-15-13(9-12)10-29(2)27-15/h3-7,9-11,14,20H,8H2,1-2H3,(H,26,30)/t11-,14-/m1/s1
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n/an/a 1.02E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429657
PNG
(CHEMBL2334974)
Show SMILES C[C@@H]1C[C@H]1C(=O)Nc1snc(c1-c1cccc(CF)n1)-c1ccc2nn(C)cc2c1 |r|
Show InChI InChI=1S/C22H20FN5OS/c1-12-8-16(12)21(29)25-22-19(18-5-3-4-15(10-23)24-18)20(27-30-22)13-6-7-17-14(9-13)11-28(2)26-17/h3-7,9,11-12,16H,8,10H2,1-2H3,(H,25,29)/t12-,16-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429653
PNG
(CHEMBL2334978)
Show SMILES CNc1cccc(n1)-c1c(NC(=O)[C@@H]2C[C@H]2C)snc1-c1ccc2nn(C)cc2c1 |r|
Show InChI InChI=1S/C22H22N6OS/c1-12-9-15(12)21(29)25-22-19(17-5-4-6-18(23-2)24-17)20(27-30-22)13-7-8-16-14(10-13)11-28(3)26-16/h4-8,10-12,15H,9H2,1-3H3,(H,23,24)(H,25,29)/t12-,15-/m1/s1
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n/an/a 1.59E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429658
PNG
(CHEMBL2334973)
Show SMILES C[C@@H]1C[C@H]1C(=O)Nc1snc(c1-c1cccc(C)n1)-c1ccc2nn(C)cc2c1 |r|
Show InChI InChI=1S/C22H21N5OS/c1-12-9-16(12)21(28)24-22-19(18-6-4-5-13(2)23-18)20(26-29-22)14-7-8-17-15(10-14)11-27(3)25-17/h4-8,10-12,16H,9H2,1-3H3,(H,24,28)/t12-,16-/m1/s1
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n/an/a 2.21E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429645
PNG
(CHEMBL2334986)
Show SMILES CCc1cccc(n1)-c1c(NC(=O)[C@@H]2C[C@H]2C)snc1-c1ccc2n[nH]cc2c1 |r|
Show InChI InChI=1S/C22H21N5OS/c1-3-15-5-4-6-18(24-15)19-20(13-7-8-17-14(10-13)11-23-26-17)27-29-22(19)25-21(28)16-9-12(16)2/h4-8,10-12,16H,3,9H2,1-2H3,(H,23,26)(H,25,28)/t12-,16-/m1/s1
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n/an/a 3.11E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429644
PNG
(CHEMBL2334987)
Show SMILES CC(C)c1cccc(n1)-c1c(NC(=O)[C@@H]2C[C@H]2C)snc1-c1ccc2n[nH]cc2c1 |r|
Show InChI InChI=1S/C23H23N5OS/c1-12(2)17-5-4-6-19(25-17)20-21(14-7-8-18-15(10-14)11-24-27-18)28-30-23(20)26-22(29)16-9-13(16)3/h4-8,10-13,16H,9H2,1-3H3,(H,24,27)(H,26,29)/t13-,16-/m1/s1
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n/an/a 4.57E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429652
PNG
(CHEMBL2334979)
Show SMILES C[C@@H]1C[C@H]1C(=O)Nc1snc(c1-c1cccc(n1)N(C)C)-c1ccc2nn(C)cc2c1 |r|
Show InChI InChI=1S/C23H24N6OS/c1-13-10-16(13)22(30)25-23-20(18-6-5-7-19(24-18)28(2)3)21(27-31-23)14-8-9-17-15(11-14)12-29(4)26-17/h5-9,11-13,16H,10H2,1-4H3,(H,25,30)/t13-,16-/m1/s1
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n/an/a 9.54E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429646
PNG
(CHEMBL2334985)
Show SMILES CC[C@@H]1C[C@H]1C(=O)Nc1snc(c1-c1cccc(n1)N(C)C)-c1ccc2nn(C)cc2c1 |r|
Show InChI InChI=1S/C24H26N6OS/c1-5-14-12-17(14)23(31)26-24-21(19-7-6-8-20(25-19)29(2)3)22(28-32-24)15-9-10-18-16(11-15)13-30(4)27-18/h6-11,13-14,17H,5,12H2,1-4H3,(H,26,31)/t14-,17-/m1/s1
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n/an/a>1.25E+4n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50429643
PNG
(CHEMBL2334988)
Show SMILES C[C@@H]1C[C@H]1C(=O)Nc1snc(c1-c1cccc(n1)N(C)C)-c1ccc2n[nH]cc2c1 |r|
Show InChI InChI=1S/C22H22N6OS/c1-12-9-15(12)21(29)25-22-19(17-5-4-6-18(24-17)28(2)3)20(27-30-22)13-7-8-16-14(10-13)11-23-26-16/h4-8,10-12,15H,9H2,1-3H3,(H,23,26)(H,25,29)/t12-,15-/m1/s1
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n/an/a>1.25E+4n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in in...


Bioorg Med Chem Lett 23: 1249-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.009
BindingDB Entry DOI: 10.7270/Q2DJ5H0Z
More data for this
Ligand-Target Pair