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Compile Data Set for Download or QSAR

Found 1842 hits with Last Name = 'cho' and Initial = 'hp'   
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
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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1.40n/an/an/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from rat muscarinic M1 receptor expressed in CHO cells after 3 hrs


Bioorg Med Chem Lett 23: 223-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.132
BindingDB Entry DOI: 10.7270/Q2TM7CF9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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1.40n/an/an/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from rat muscarinic M1 receptor expressed in CHO cells after 3 hrs


Bioorg Med Chem Lett 23: 223-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.132
BindingDB Entry DOI: 10.7270/Q2TM7CF9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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1.5n/an/an/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic acetylcholine receptor subtype 5 expressed in CHO cell membranes by scintillation counting method


J Med Chem 57: 7804-10 (2014)


Article DOI: 10.1021/jm500995y
BindingDB Entry DOI: 10.7270/Q2ST7RFM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50240552
PNG
(CHEMBL195)
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1.60n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2479-2483 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.009
BindingDB Entry DOI: 10.7270/Q2VT1V7H
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50240548
PNG
(CHEMBL4059829)
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10n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2479-2483 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.009
BindingDB Entry DOI: 10.7270/Q2VT1V7H
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50263887
PNG
(1-(1'-(2-methylbenzyl)-1,4'-bipiperidin-4-yl)-1H-b...)
Show SMILES Cc1ccccc1CN1CCC(CC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C25H32N4O/c1-19-6-2-3-7-20(19)18-27-14-10-21(11-15-27)28-16-12-22(13-17-28)29-24-9-5-4-8-23(24)26-25(29)30/h2-9,21-22H,10-18H2,1H3,(H,26,30)
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600n/an/an/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from rat muscarinic M1 receptor expressed in CHO cells after 3 hrs


Bioorg Med Chem Lett 23: 223-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.132
BindingDB Entry DOI: 10.7270/Q2TM7CF9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50424114
PNG
(CHEMBL2315675)
Show SMILES Cc1ccccc1CN1CCC(CC1)N1CCC(C(F)C1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C25H31FN4O/c1-18-6-2-3-7-19(18)16-28-13-10-20(11-14-28)29-15-12-23(21(26)17-29)30-24-9-5-4-8-22(24)27-25(30)31/h2-9,20-21,23H,10-17H2,1H3,(H,27,31)
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1.35E+3n/an/an/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from rat muscarinic M1 receptor expressed in CHO cells after 3 hrs


Bioorg Med Chem Lett 23: 223-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.132
BindingDB Entry DOI: 10.7270/Q2TM7CF9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50424114
PNG
(CHEMBL2315675)
Show SMILES Cc1ccccc1CN1CCC(CC1)N1CCC(C(F)C1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C25H31FN4O/c1-18-6-2-3-7-19(18)16-28-13-10-20(11-14-28)29-15-12-23(21(26)17-29)30-24-9-5-4-8-22(24)27-25(30)31/h2-9,20-21,23H,10-17H2,1H3,(H,27,31)
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1.35E+3n/an/an/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from rat muscarinic M1 receptor expressed in CHO cells after 3 hrs


Bioorg Med Chem Lett 23: 223-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.132
BindingDB Entry DOI: 10.7270/Q2TM7CF9
More data for this
Ligand-Target Pair
Phospholipase D (PLD)


(Homo sapiens (Human))
BDBM36423
PNG
(4-Methyl-N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imi...)
Show SMILES Cc1ccc(cc1)C(=O)NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C22H26N4O2/c1-16-6-8-17(9-7-16)21(27)23-12-15-25-13-10-18(11-14-25)26-20-5-3-2-4-19(20)24-22(26)28/h2-9,18H,10-15H2,1H3,(H,23,27)(H,24,28)
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n/an/a 1.70n/an/an/an/an/a37



Vanderbilt University



Assay Description
Phopholipase D1(PLD)enzymatic inhibition assay using PLD1.d311


Nat Chem Biol 5: 108-17 (2009)


Article DOI: 10.1038/nchembio.140
BindingDB Entry DOI: 10.7270/Q2D50KBK
More data for this
Ligand-Target Pair
Phospholipase D (PLD)


(Homo sapiens (Human))
BDBM123744
PNG
(5-Fluoro-N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imi...)
Show SMILES Fc1ccc2[nH]c(cc2c1)C(=O)NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C23H24FN5O2/c24-16-5-6-18-15(13-16)14-20(26-18)22(30)25-9-12-28-10-7-17(8-11-28)29-21-4-2-1-3-19(21)27-23(29)31/h1-6,13-14,17,26H,7-12H2,(H,25,30)(H,27,31)
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n/an/a 9.5n/an/an/an/an/a37



Vanderbilt University



Assay Description
PLD in vitro enzymatic assay using phospholipase D1(PLD1).


Nat Chem Biol 5: 108-17 (2009)


Article DOI: 10.1038/nchembio.140
BindingDB Entry DOI: 10.7270/Q2D50KBK
More data for this
Ligand-Target Pair
Phospholipase D (PLD)


(Homo sapiens (Human))
BDBM50206160
PNG
(CHEMBL245621 | Halopemide | Halopemide, 8 | N-(2-(...)
Show SMILES Fc1ccc(cc1)C(=O)NCCN1CCC(CC1)n1c2ccc(Cl)cc2[nH]c1=O
Show InChI InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)
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n/an/a 11n/an/an/an/an/a37



Vanderbilt University



Assay Description
Phopholipase D1(PLD)enzymatic inhibition assay using PLD1.d311


Nat Chem Biol 5: 108-17 (2009)


Article DOI: 10.1038/nchembio.140
BindingDB Entry DOI: 10.7270/Q2D50KBK
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132797
PNG
(CHEMBL3634445)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(cc1F)N1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C20H13FN2O4/c1-11-8-9-27-17(11)18(24)22-16-7-6-12(10-15(16)21)23-19(25)13-4-2-3-5-14(13)20(23)26/h2-10H,1H3,(H,22,24)
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n/an/a 13n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132795
PNG
(CHEMBL3634447)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(cc1C)N1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C21H16N2O4/c1-12-9-10-27-18(12)19(24)22-17-8-7-14(11-13(17)2)23-20(25)15-5-3-4-6-16(15)21(23)26/h3-11H,1-2H3,(H,22,24)
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n/an/a 15n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132800
PNG
(CHEMBL3634442)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c2ccccc12
Show InChI InChI=1S/C25H18N2O4/c1-14-6-5-9-18-21(14)25(30)27(24(18)29)20-11-10-19(16-7-3-4-8-17(16)20)26-23(28)22-15(2)12-13-31-22/h3-13H,1-2H3,(H,26,28)
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n/an/a 16n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132789
PNG
(CHEMBL3634415)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(cc1)N1C(=O)c2cccc(C)c2C1=O
Show InChI InChI=1S/C21H16N2O4/c1-12-4-3-5-16-17(12)21(26)23(20(16)25)15-8-6-14(7-9-15)22-19(24)18-13(2)10-11-27-18/h3-11H,1-2H3,(H,22,24)
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n/an/a 16n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Phospholipase D (PLD)


(Homo sapiens (Human))
BDBM123744
PNG
(5-Fluoro-N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imi...)
Show SMILES Fc1ccc2[nH]c(cc2c1)C(=O)NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C23H24FN5O2/c24-16-5-6-18-15(13-16)14-20(26-18)22(30)25-9-12-28-10-7-17(8-11-28)29-21-4-2-1-3-19(21)27-23(29)31/h1-6,13-14,17,26H,7-12H2,(H,25,30)(H,27,31)
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n/an/a 17n/an/an/an/an/a37



Vanderbilt University



Assay Description
PLD in vitro enzymatic assay using phospholipase D2(PLD2).


Nat Chem Biol 5: 108-17 (2009)


Article DOI: 10.1038/nchembio.140
BindingDB Entry DOI: 10.7270/Q2D50KBK
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132712
PNG
(CHEMBL3632642)
Show SMILES COc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(Cl)c2C1=O
Show InChI InChI=1S/C21H15ClN2O5/c1-11-8-9-29-18(11)19(25)23-12-6-7-15(16(10-12)28-2)24-20(26)13-4-3-5-14(22)17(13)21(24)27/h3-10H,1-2H3,(H,23,25)
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n/an/a 18n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132798
PNG
(CHEMBL3634444)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c2ccccc12
Show InChI InChI=1S/C24H15FN2O4/c1-13-11-12-31-21(13)22(28)26-18-9-10-19(15-6-3-2-5-14(15)18)27-23(29)16-7-4-8-17(25)20(16)24(27)30/h2-12H,1H3,(H,26,28)
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n/an/a 19n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132801
PNG
(CHEMBL3634441)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c2ccccc12
Show InChI InChI=1S/C24H16N2O4/c1-14-12-13-30-21(14)22(27)25-19-10-11-20(16-7-3-2-6-15(16)19)26-23(28)17-8-4-5-9-18(17)24(26)29/h2-13H,1H3,(H,25,27)
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n/an/a 20n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132781
PNG
(CHEMBL3634423)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c(C)c1
Show InChI InChI=1S/C22H18N2O4/c1-12-5-4-6-16-18(12)22(27)24(21(16)26)17-8-7-15(11-14(17)3)23-20(25)19-13(2)9-10-28-19/h4-11H,1-3H3,(H,23,25)
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n/an/a 21n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132786
PNG
(CHEMBL3634418)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(F)c1
Show InChI InChI=1S/C20H13FN2O4/c1-11-8-9-27-17(11)18(24)22-12-6-7-16(15(21)10-12)23-19(25)13-4-2-3-5-14(13)20(23)26/h2-10H,1H3,(H,22,24)
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n/an/a 22n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132799
PNG
(CHEMBL3634443)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c2ccccc12
Show InChI InChI=1S/C24H15ClN2O4/c1-13-11-12-31-21(13)22(28)26-18-9-10-19(15-6-3-2-5-14(15)18)27-23(29)16-7-4-8-17(25)20(16)24(27)30/h2-12H,1H3,(H,26,28)
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n/an/a 22n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132785
PNG
(CHEMBL3634419)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c(F)c1
Show InChI InChI=1S/C21H15FN2O4/c1-11-4-3-5-14-17(11)21(27)24(20(14)26)16-7-6-13(10-15(16)22)23-19(25)18-12(2)8-9-28-18/h3-10H,1-2H3,(H,23,25)
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n/an/a 26n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132784
PNG
(CHEMBL3634420)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(F)c1
Show InChI InChI=1S/C20H12ClFN2O4/c1-10-7-8-28-17(10)18(25)23-11-5-6-15(14(22)9-11)24-19(26)12-3-2-4-13(21)16(12)20(24)27/h2-9H,1H3,(H,23,25)
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n/an/a 28n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132796
PNG
(CHEMBL3634446)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(cc1Cl)N1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C20H13ClN2O4/c1-11-8-9-27-17(11)18(24)22-16-7-6-12(10-15(16)21)23-19(25)13-4-2-3-5-14(13)20(23)26/h2-10H,1H3,(H,22,24)
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n/an/a 29n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132788
PNG
(CHEMBL3634416)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(cc1)N1C(=O)c2cccc(Cl)c2C1=O
Show InChI InChI=1S/C20H13ClN2O4/c1-11-9-10-27-17(11)18(24)22-12-5-7-13(8-6-12)23-19(25)14-3-2-4-15(21)16(14)20(23)26/h2-10H,1H3,(H,22,24)
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n/an/a 29n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Phospholipase D (PLD)


(Homo sapiens (Human))
BDBM123744
PNG
(5-Fluoro-N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imi...)
Show SMILES Fc1ccc2[nH]c(cc2c1)C(=O)NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C23H24FN5O2/c24-16-5-6-18-15(13-16)14-20(26-18)22(30)25-9-12-28-10-7-17(8-11-28)29-21-4-2-1-3-19(21)27-23(29)31/h1-6,13-14,17,26H,7-12H2,(H,25,30)(H,27,31)
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n/an/a 33n/an/an/an/an/a37



Vanderbilt University



Assay Description
Phopholipase D1(PLD)enzymatic inhibition assay using PLD1.d311


Nat Chem Biol 5: 108-17 (2009)


Article DOI: 10.1038/nchembio.140
BindingDB Entry DOI: 10.7270/Q2D50KBK
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132807
PNG
(CHEMBL3634435)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(nc1)N1C(=O)c2cccc(Cl)c2C1=O
Show InChI InChI=1S/C19H12ClN3O4/c1-10-7-8-27-16(10)17(24)22-11-5-6-14(21-9-11)23-18(25)12-3-2-4-13(20)15(12)19(23)26/h2-9H,1H3,(H,22,24)
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n/an/a 35n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132783
PNG
(CHEMBL3634421)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(F)c1
Show InChI InChI=1S/C20H12F2N2O4/c1-10-7-8-28-17(10)18(25)23-11-5-6-15(14(22)9-11)24-19(26)12-3-2-4-13(21)16(12)20(24)27/h2-9H,1H3,(H,23,25)
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n/an/a 35n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132787
PNG
(CHEMBL3634417)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(cc1)N1C(=O)c2cccc(F)c2C1=O
Show InChI InChI=1S/C20H13FN2O4/c1-11-9-10-27-17(11)18(24)22-12-5-7-13(8-6-12)23-19(25)14-3-2-4-15(21)16(14)20(23)26/h2-10H,1H3,(H,22,24)
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n/an/a 44n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Phospholipase D (PLD)


(Homo sapiens (Human))
BDBM36418
PNG
(3,4-Dichloro-N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d...)
Show SMILES Clc1ccc(cc1Cl)C(=O)NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C21H22Cl2N4O2/c22-16-6-5-14(13-17(16)23)20(28)24-9-12-26-10-7-15(8-11-26)27-19-4-2-1-3-18(19)25-21(27)29/h1-6,13,15H,7-12H2,(H,24,28)(H,25,29)
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n/an/a 46n/an/an/an/an/a37



Vanderbilt University



Assay Description
PLD in vitro enzymatic assay using phospholipase D1(PLD1).


Nat Chem Biol 5: 108-17 (2009)


Article DOI: 10.1038/nchembio.140
BindingDB Entry DOI: 10.7270/Q2D50KBK
More data for this
Ligand-Target Pair
Phospholipase D (PLD)


(Homo sapiens (Human))
BDBM50258182
PNG
((S)-N-(1-(4-(5-Chloro-2-oxo-2,3-dihydro-1H-benzo[d...)
Show SMILES C[C@@H](CN1CCC(CC1)n1c2ccc(Cl)cc2[nH]c1=O)NC(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C26H27ClN4O2/c1-17(28-25(32)20-7-6-18-4-2-3-5-19(18)14-20)16-30-12-10-22(11-13-30)31-24-9-8-21(27)15-23(24)29-26(31)33/h2-9,14-15,17,22H,10-13,16H2,1H3,(H,28,32)(H,29,33)/t17-/m0/s1
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n/an/a 46n/an/an/an/an/a37



Vanderbilt University



Assay Description
PLD in vitro enzymatic assay using phospholipase D1(PLD1).


Nat Chem Biol 5: 108-17 (2009)


Article DOI: 10.1038/nchembio.140
BindingDB Entry DOI: 10.7270/Q2D50KBK
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132774
PNG
(CHEMBL3634430)
Show SMILES COc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C21H16N2O5/c1-12-9-10-28-18(12)19(24)22-13-7-8-16(17(11-13)27-2)23-20(25)14-5-3-4-6-15(14)21(23)26/h3-11H,1-2H3,(H,22,24)
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n/an/a 47n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132790
PNG
(CHEMBL3634414)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(cc1)N1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C20H14N2O4/c1-12-10-11-26-17(12)18(23)21-13-6-8-14(9-7-13)22-19(24)15-4-2-3-5-16(15)20(22)25/h2-11H,1H3,(H,21,23)
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n/an/a 48n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132773
PNG
(CHEMBL3634431)
Show SMILES COc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(C)c2C1=O
Show InChI InChI=1S/C22H18N2O5/c1-12-5-4-6-15-18(12)22(27)24(21(15)26)16-8-7-14(11-17(16)28-3)23-20(25)19-13(2)9-10-29-19/h4-11H,1-3H3,(H,23,25)
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n/an/a 49n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132779
PNG
(CHEMBL3634425)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(C)c1
Show InChI InChI=1S/C21H15FN2O4/c1-11-8-9-28-18(11)19(25)23-13-6-7-16(12(2)10-13)24-20(26)14-4-3-5-15(22)17(14)21(24)27/h3-10H,1-2H3,(H,23,25)
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n/an/a 49n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132780
PNG
(CHEMBL3634424)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(C)c1
Show InChI InChI=1S/C21H15ClN2O4/c1-11-8-9-28-18(11)19(25)23-13-6-7-16(12(2)10-13)24-20(26)14-4-3-5-15(22)17(14)21(24)27/h3-10H,1-2H3,(H,23,25)
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n/an/a 49n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Phospholipase D (PLD)


(Homo sapiens (Human))
BDBM36419
PNG
(4-Chloro-N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imi...)
Show SMILES Clc1ccc(cc1)C(=O)NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-5-15(6-8-16)20(27)23-11-14-25-12-9-17(10-13-25)26-19-4-2-1-3-18(19)24-21(26)28/h1-8,17H,9-14H2,(H,23,27)(H,24,28)
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n/an/a 55n/an/an/an/an/a37



Vanderbilt University



Assay Description
PLD in vitro enzymatic assay using phospholipase D1(PLD1).


Nat Chem Biol 5: 108-17 (2009)


Article DOI: 10.1038/nchembio.140
BindingDB Entry DOI: 10.7270/Q2D50KBK
More data for this
Ligand-Target Pair
Phospholipase D (PLD)


(Homo sapiens (Human))
BDBM36428
PNG
(3,4,5-Trimethoxy-N-(2-(4-(2-oxo-2,3-dihydro-1H-ben...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C24H30N4O5/c1-31-20-14-16(15-21(32-2)22(20)33-3)23(29)25-10-13-27-11-8-17(9-12-27)28-19-7-5-4-6-18(19)26-24(28)30/h4-7,14-15,17H,8-13H2,1-3H3,(H,25,29)(H,26,30)
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n/an/a 59n/an/an/an/an/a37



Vanderbilt University



Assay Description
PLD in vitro enzymatic assay using phospholipase D1(PLD1).


Nat Chem Biol 5: 108-17 (2009)


Article DOI: 10.1038/nchembio.140
BindingDB Entry DOI: 10.7270/Q2D50KBK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50240536
PNG
(CHEMBL4088103)
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n/an/a 78n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2479-2483 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.009
BindingDB Entry DOI: 10.7270/Q2VT1V7H
More data for this
Ligand-Target Pair
Phospholipase D (PLD)


(Homo sapiens (Human))
BDBM36415
PNG
(4,5-Dibromo-N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]...)
Show SMILES Brc1cc(oc1Br)C(=O)NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C19H20Br2N4O3/c20-13-11-16(28-17(13)21)18(26)22-7-10-24-8-5-12(6-9-24)25-15-4-2-1-3-14(15)23-19(25)27/h1-4,11-12H,5-10H2,(H,22,26)(H,23,27)
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n/an/a 79n/an/an/an/an/a37



Vanderbilt University



Assay Description
PLD in vitro enzymatic assay using phospholipase D1(PLD1).


Nat Chem Biol 5: 108-17 (2009)


Article DOI: 10.1038/nchembio.140
BindingDB Entry DOI: 10.7270/Q2D50KBK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50240536
PNG
(CHEMBL4088103)
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n/an/a 80n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2479-2483 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.009
BindingDB Entry DOI: 10.7270/Q2VT1V7H
More data for this
Ligand-Target Pair
Phospholipase D (PLD)


(Homo sapiens (Human))
BDBM87245
PNG
(CHEMBL492797 | ML272 | N-(2-(4-(2-Oxo-2,3-dihydro-...)
Show SMILES O=C(NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H26N4O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31)
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n/an/a 81n/an/an/an/an/a37



Vanderbilt University



Assay Description
PLD in vitro enzymatic assay using phospholipase D1(PLD1).


Nat Chem Biol 5: 108-17 (2009)


Article DOI: 10.1038/nchembio.140
BindingDB Entry DOI: 10.7270/Q2D50KBK
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50439530
PNG
(CHEMBL2418364)
Show SMILES O=C(N1C[C@H]2CN(C[C@H]2C1)c1ccccn1)C12CC3CC(CC(C3)C1)C2 |r,TLB:1:16:19.18.23:21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16|
Show InChI InChI=1S/C22H29N3O/c26-21(22-8-15-5-16(9-22)7-17(6-15)10-22)25-13-18-11-24(12-19(18)14-25)20-3-1-2-4-23-20/h1-4,15-19H,5-14H2/t15?,16?,17?,18-,19+,22?
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n/an/a 85n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins


Bioorg Med Chem Lett 23: 5091-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.07.029
BindingDB Entry DOI: 10.7270/Q2KW5HG7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50439530
PNG
(CHEMBL2418364)
Show SMILES O=C(N1C[C@H]2CN(C[C@H]2C1)c1ccccn1)C12CC3CC(CC(C3)C1)C2 |r,TLB:1:16:19.18.23:21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16|
Show InChI InChI=1S/C22H29N3O/c26-21(22-8-15-5-16(9-22)7-17(6-15)10-22)25-13-18-11-24(12-19(18)14-25)20-3-1-2-4-23-20/h1-4,15-19H,5-14H2/t15?,16?,17?,18-,19+,22?
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PC sid
UniChem
Article
PubMed
n/an/a 85n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins


Bioorg Med Chem Lett 23: 5091-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.07.029
BindingDB Entry DOI: 10.7270/Q2KW5HG7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132782
PNG
(CHEMBL3634422)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(C)c1
Show InChI InChI=1S/C21H16N2O4/c1-12-9-10-27-18(12)19(24)22-14-7-8-17(13(2)11-14)23-20(25)15-5-3-4-6-16(15)21(23)26/h3-11H,1-2H3,(H,22,24)
PDB

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UniChem
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n/an/a 89n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50439544
PNG
(CHEMBL2418380)
Show SMILES Fc1cccc(n1)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)C12CC3CC(CC(C3)C1)C2 |r,TLB:15:17:20.19.24:22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17|
Show InChI InChI=1S/C22H28FN3O/c23-19-2-1-3-20(24-19)25-10-17-12-26(13-18(17)11-25)21(27)22-7-14-4-15(8-22)6-16(5-14)9-22/h1-3,14-18H,4-13H2/t14?,15?,16?,17-,18+,22?
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n/an/a 93n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins


Bioorg Med Chem Lett 23: 5091-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.07.029
BindingDB Entry DOI: 10.7270/Q2KW5HG7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50439544
PNG
(CHEMBL2418380)
Show SMILES Fc1cccc(n1)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)C12CC3CC(CC(C3)C1)C2 |r,TLB:15:17:20.19.24:22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17|
Show InChI InChI=1S/C22H28FN3O/c23-19-2-1-3-20(24-19)25-10-17-12-26(13-18(17)11-25)21(27)22-7-14-4-15(8-22)6-16(5-14)9-22/h1-3,14-18H,4-13H2/t14?,15?,16?,17-,18+,22?
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n/an/a 93n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins


Bioorg Med Chem Lett 23: 5091-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.07.029
BindingDB Entry DOI: 10.7270/Q2KW5HG7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50132808
PNG
(CHEMBL3634434)
Show SMILES Cc1ccoc1C(=O)Nc1ccc(nc1)N1C(=O)c2cccc(C)c2C1=O
Show InChI InChI=1S/C20H15N3O4/c1-11-4-3-5-14-16(11)20(26)23(19(14)25)15-7-6-13(10-21-15)22-18(24)17-12(2)8-9-27-17/h3-10H,1-2H3,(H,22,24)
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n/an/a 95n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR1 by calcium mobilization assay


Bioorg Med Chem Lett 25: 5107-10 (2015)


BindingDB Entry DOI: 10.7270/Q20C4XKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50436506
PNG
(CHEMBL2397347)
Show SMILES C[C@@H]1CN(CCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1C#N |r,TLB:7:9:12.11.16:14,THB:10:11:14:18.9.17,10:9:12.11.16:14,17:9:12:16.15.14,17:15:12:18.10.9,7:9:12:16.15.14|
Show InChI InChI=1S/C22H28N4O/c1-15-14-25(20-3-2-4-24-19(20)13-23)5-6-26(15)21(27)22-10-16-7-17(11-22)9-18(8-16)12-22/h2-4,15-18H,5-12,14H2,1H3/t15-,16?,17?,18?,22?/m1/s1
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n/an/a 98n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization


Bioorg Med Chem Lett 23: 3713-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.020
BindingDB Entry DOI: 10.7270/Q2Z60QGB
More data for this
Ligand-Target Pair
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