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Compile Data Set for Download or QSAR

Found 863 hits with Last Name = 'noetzel' and Initial = 'mj'   
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/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
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50064474
PNG
(CHEMBL3401204)
Show SMILES Fc1ccc(cc1)N1CCc2nc(COc3ccccc3)c(Cl)n2C1=O
Show InChI InChI=1S/C19H15ClFN3O2/c20-18-16(12-26-15-4-2-1-3-5-15)22-17-10-11-23(19(25)24(17)18)14-8-6-13(21)7-9-14/h1-9H,10-12H2
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n/an/a 132n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay


Bioorg Med Chem Lett 25: 1310-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.038
BindingDB Entry DOI: 10.7270/Q2057HNQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from recombinant human DAT expressed in CHO-S cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from recombinant human DAT expressed in CHO-S cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50362394
PNG
(CHEMBL1940125)
Show SMILES O=C(CCNS(=O)(=O)c1cccc2ncccc12)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C21H23N5O3S/c27-21(26-15-13-25(14-16-26)17-6-10-22-11-7-17)8-12-24-30(28,29)20-5-1-4-19-18(20)3-2-9-23-19/h1-7,9-11,24H,8,12-16H2
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n/an/a 180n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluo...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50064472
PNG
(CHEMBL3401192)
Show SMILES Fc1ccc(cc1)-n1ccc2nc(COc3ccccc3)c(Cl)n2c1=O
Show InChI InChI=1S/C19H13ClFN3O2/c20-18-16(12-26-15-4-2-1-3-5-15)22-17-10-11-23(19(25)24(17)18)14-8-6-13(21)7-9-14/h1-11H,12H2
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n/an/a 218n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay


Bioorg Med Chem Lett 25: 1310-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.038
BindingDB Entry DOI: 10.7270/Q2057HNQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50064472
PNG
(CHEMBL3401192)
Show SMILES Fc1ccc(cc1)-n1ccc2nc(COc3ccccc3)c(Cl)n2c1=O
Show InChI InChI=1S/C19H13ClFN3O2/c20-18-16(12-26-15-4-2-1-3-5-15)22-17-10-11-23(19(25)24(17)18)14-8-6-13(21)7-9-14/h1-11H,12H2
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n/an/a 219n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay


Bioorg Med Chem Lett 25: 1310-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.038
BindingDB Entry DOI: 10.7270/Q2057HNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50362367
PNG
(CHEMBL1628667)
Show SMILES O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C18H20N6O3S2/c25-17(24-12-10-23(11-13-24)14-4-7-19-8-5-14)6-9-20-29(26,27)16-3-1-2-15-18(16)22-28-21-15/h1-5,7-8,20H,6,9-13H2
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n/an/a 240n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluo...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50064444
PNG
(CHEMBL3401195)
Show SMILES Fc1ccc(cc1)N1CCc2nc(COc3ccccc3)cn2C1=O
Show InChI InChI=1S/C19H16FN3O2/c20-14-6-8-16(9-7-14)22-11-10-18-21-15(12-23(18)19(22)24)13-25-17-4-2-1-3-5-17/h1-9,12H,10-11,13H2
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n/an/a 290n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation at mGluR3 (unknown origin)


Bioorg Med Chem Lett 25: 1310-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.038
BindingDB Entry DOI: 10.7270/Q2057HNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50362377
PNG
(CHEMBL1939962)
Show SMILES Brc1ccc(nc1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nsnc12
Show InChI InChI=1S/C18H19BrN6O3S2/c19-13-4-5-16(20-12-13)24-8-10-25(11-9-24)17(26)6-7-21-30(27,28)15-3-1-2-14-18(15)23-29-22-14/h1-5,12,21H,6-11H2
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50249435
PNG
(CHEMBL4070692)
PDB
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Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50362394
PNG
(CHEMBL1940125)
Show SMILES O=C(CCNS(=O)(=O)c1cccc2ncccc12)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C21H23N5O3S/c27-21(26-15-13-25(14-16-26)17-6-10-22-11-7-17)8-12-24-30(28,29)20-5-1-4-19-18(20)3-2-9-23-19/h1-7,9-11,24H,8,12-16H2
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50253092
PNG
(CHEMBL4062319)
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Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2990-2995 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.014
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/a 520n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-Paroxetine from recombinant human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50064475
PNG
(CHEMBL3401205)
Show SMILES Cc1c(COc2ccccc2)nc2CCN(C(=O)n12)c1ccc(F)cc1
Show InChI InChI=1S/C20H18FN3O2/c1-14-18(13-26-17-5-3-2-4-6-17)22-19-11-12-23(20(25)24(14)19)16-9-7-15(21)8-10-16/h2-10H,11-13H2,1H3
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Janssen Research and Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay


Bioorg Med Chem Lett 25: 1310-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.038
BindingDB Entry DOI: 10.7270/Q2057HNQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
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n/an/a 600n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-Paroxetine from recombinant human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50064463
PNG
(CHEMBL3401177)
Show SMILES Fc1ccc(cc1)-n1ccc2nc(COc3ccccc3)cn2c1=O
Show InChI InChI=1S/C19H14FN3O2/c20-14-6-8-16(9-7-14)22-11-10-18-21-15(12-23(18)19(22)24)13-25-17-4-2-1-3-5-17/h1-12H,13H2
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n/an/a 630n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation at mGluR3 (unknown origin)


Bioorg Med Chem Lett 25: 1310-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.038
BindingDB Entry DOI: 10.7270/Q2057HNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50362367
PNG
(CHEMBL1628667)
Show SMILES O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C18H20N6O3S2/c25-17(24-12-10-23(11-13-24)14-4-7-19-8-5-14)6-9-20-29(26,27)16-3-1-2-15-18(16)22-28-21-15/h1-5,7-8,20H,6,9-13H2
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n/an/a 690n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50249405
PNG
(CHEMBL4102040)
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n/an/a 790n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50064473
PNG
(CHEMBL3401194)
Show SMILES Cc1cn(-c2ccc(F)cc2)c(=O)n2cc(COc3ccccc3)nc12
Show InChI InChI=1S/C20H16FN3O2/c1-14-11-23(17-9-7-15(21)8-10-17)20(25)24-12-16(22-19(14)24)13-26-18-5-3-2-4-6-18/h2-12H,13H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay


Bioorg Med Chem Lett 25: 1310-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.038
BindingDB Entry DOI: 10.7270/Q2057HNQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50064473
PNG
(CHEMBL3401194)
Show SMILES Cc1cn(-c2ccc(F)cc2)c(=O)n2cc(COc3ccccc3)nc12
Show InChI InChI=1S/C20H16FN3O2/c1-14-11-23(17-9-7-15(21)8-10-17)20(25)24-12-16(22-19(14)24)13-26-18-5-3-2-4-6-18/h2-12H,13H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay


Bioorg Med Chem Lett 25: 1310-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.038
BindingDB Entry DOI: 10.7270/Q2057HNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50362383
PNG
(CHEMBL1939968)
Show SMILES Brc1ccc(nc1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nonc12
Show InChI InChI=1S/C18H19BrN6O4S/c19-13-4-5-16(20-12-13)24-8-10-25(11-9-24)17(26)6-7-21-30(27,28)15-3-1-2-14-18(15)23-29-22-14/h1-5,12,21H,6-11H2
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n/an/a 1.10E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50249435
PNG
(CHEMBL4070692)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50174739
PNG
(CHEMBL3808906)
Show SMILES CCCCN(C1CCN(CC1)c1ncnc2sc(C)c(C)c12)c1ccc(C)nc1
Show InChI InChI=1S/C23H31N5S/c1-5-6-11-28(20-8-7-16(2)24-14-20)19-9-12-27(13-10-19)22-21-17(3)18(4)29-23(21)26-15-25-22/h7-8,14-15,19H,5-6,9-13H2,1-4H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay


Bioorg Med Chem Lett 26: 3029-33 (2016)


BindingDB Entry DOI: 10.7270/Q2DV1MTJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/a 1.50E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H] GR-65630 from recombinant human 5-HT3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
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n/an/a 1.60E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H] GR-65630 from recombinant human 5-HT3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50362368
PNG
(CHEMBL1939954)
Show SMILES Cc1cnccc1N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nsnc12
Show InChI InChI=1S/C19H22N6O3S2/c1-14-13-20-7-5-16(14)24-9-11-25(12-10-24)18(26)6-8-21-30(27,28)17-4-2-3-15-19(17)23-29-22-15/h2-5,7,13,21H,6,8-12H2,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50362393
PNG
(CHEMBL1940124)
Show SMILES Brc1ccc(nc1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2ncccc12
Show InChI InChI=1S/C21H22BrN5O3S/c22-16-6-7-20(24-15-16)26-11-13-27(14-12-26)21(28)8-10-25-31(29,30)19-5-1-4-18-17(19)3-2-9-23-18/h1-7,9,15,25H,8,10-14H2
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n/an/a 2.10E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50249435
PNG
(CHEMBL4070692)
PDB
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n/an/a 2.30E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50174738
PNG
(CHEMBL3808947)
Show SMILES CCCN(C1CCN(CC1)c1ncnc2sc(C)c(C)c12)c1ccc(C)nc1
Show InChI InChI=1S/C22H29N5S/c1-5-10-27(19-7-6-15(2)23-13-19)18-8-11-26(12-9-18)21-20-16(3)17(4)28-22(20)25-14-24-21/h6-7,13-14,18H,5,8-12H2,1-4H3
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n/an/a 2.40E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay


Bioorg Med Chem Lett 26: 3029-33 (2016)


BindingDB Entry DOI: 10.7270/Q2DV1MTJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50249434
PNG
(CHEMBL4094439)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50362384
PNG
(CHEMBL1939969)
Show SMILES O=C(CCNS(=O)(=O)c1cccc2nonc12)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C18H20N6O4S/c25-17(24-12-10-23(11-13-24)14-4-7-19-8-5-14)6-9-20-29(26,27)16-3-1-2-15-18(16)22-28-21-15/h1-5,7-8,20H,6,9-13H2
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n/an/a 2.60E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50174737
PNG
(CHEMBL1357034)
Show SMILES Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc3ccc(cc3)S(N)(=O)=O)c2c1C
Show InChI InChI=1S/C20H23N5O3S2/c1-12-13(2)29-20-17(12)18(22-11-23-20)25-9-7-14(8-10-25)19(26)24-15-3-5-16(6-4-15)30(21,27)28/h3-6,11,14H,7-10H2,1-2H3,(H,24,26)(H2,21,27,28)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 26: 3029-33 (2016)


BindingDB Entry DOI: 10.7270/Q2DV1MTJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50253092
PNG
(CHEMBL4062319)
PDB
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n/an/a 3.80E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2990-2995 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.014
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50362372
PNG
(CHEMBL1939957)
Show SMILES Clc1ccnc(c1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nsnc12
Show InChI InChI=1S/C18H19ClN6O3S2/c19-13-4-6-20-16(12-13)24-8-10-25(11-9-24)17(26)5-7-21-30(27,28)15-3-1-2-14-18(15)23-29-22-14/h1-4,6,12,21H,5,7-11H2
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n/an/a 4.50E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50362389
PNG
(CHEMBL1940121)
Show SMILES Fc1ccc(c2nonc12)S(=O)(=O)NCCC(=O)N1CCN(CC1)c1ccc(Br)cn1
Show InChI InChI=1S/C18H18BrFN6O4S/c19-12-1-4-15(21-11-12)25-7-9-26(10-8-25)16(27)5-6-22-31(28,29)14-3-2-13(20)17-18(14)24-30-23-17/h1-4,11,22H,5-10H2
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n/an/a 4.80E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50441232
PNG
(CHEMBL2431173)
Show SMILES CC1(COC1)NC(=O)c1ccc(cn1)C#Cc1cccc(F)c1
Show InChI InChI=1S/C18H15FN2O2/c1-18(11-23-12-18)21-17(22)16-8-7-14(10-20-16)6-5-13-3-2-4-15(19)9-13/h2-4,7-10H,11-12H2,1H3,(H,21,22)
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n/an/a 5.30E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


J Med Chem 56: 7976-96 (2013)


Article DOI: 10.1021/jm401028t
BindingDB Entry DOI: 10.7270/Q2571DFR
More data for this
Ligand-Target Pair
Voltage-gated calcium channel


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
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n/an/a 5.70E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to human Cav1.2 by radio-ligand binding assay


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50174737
PNG
(CHEMBL1357034)
Show SMILES Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc3ccc(cc3)S(N)(=O)=O)c2c1C
Show InChI InChI=1S/C20H23N5O3S2/c1-12-13(2)29-20-17(12)18(22-11-23-20)25-9-7-14(8-10-25)19(26)24-15-3-5-16(6-4-15)30(21,27)28/h3-6,11,14H,7-10H2,1-2H3,(H,24,26)(H2,21,27,28)
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n/an/a 5.80E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 3029-33 (2016)


BindingDB Entry DOI: 10.7270/Q2DV1MTJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50064475
PNG
(CHEMBL3401205)
Show SMILES Cc1c(COc2ccccc2)nc2CCN(C(=O)n12)c1ccc(F)cc1
Show InChI InChI=1S/C20H18FN3O2/c1-14-18(13-26-17-5-3-2-4-6-17)22-19-11-12-23(20(25)24(14)19)16-9-7-15(21)8-10-16/h2-10H,11-13H2,1H3
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n/an/a 6.00E+3n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay


Bioorg Med Chem Lett 25: 1310-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.038
BindingDB Entry DOI: 10.7270/Q2057HNQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50047394
PNG
(CHEMBL3309848)
Show SMILES O=C1CCCn2nc(COc3ccccc3)cc12
Show InChI InChI=1S/C14H14N2O2/c17-14-7-4-8-16-13(14)9-11(15-16)10-18-12-5-2-1-3-6-12/h1-3,5-6,9H,4,7-8,10H2
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n/an/a 6.20E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 24: 3641-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.087
BindingDB Entry DOI: 10.7270/Q2GT5PT5
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50253092
PNG
(CHEMBL4062319)
PDB
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n/an/a 6.30E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2990-2995 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.014
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/a 6.50E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of ghrelin receptor (unknown origin) by radioligand binding assay


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50047406
PNG
(CHEMBL3310738)
Show SMILES CC1(C)CCn2nc(COc3ccccc3)cc2C1=O
Show InChI InChI=1S/C16H18N2O2/c1-16(2)8-9-18-14(15(16)19)10-12(17-18)11-20-13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3
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n/an/a 7.30E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 24: 3641-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.087
BindingDB Entry DOI: 10.7270/Q2GT5PT5
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50249435
PNG
(CHEMBL4070692)
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n/an/a 9.70E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50362401
PNG
(CHEMBL1940132)
Show SMILES O=S(=O)(NCCCN1CCN(CC1)c1ccncc1)c1cccc2nsnc12
Show InChI InChI=1S/C18H22N6O2S2/c25-28(26,17-4-1-3-16-18(17)22-27-21-16)20-7-2-10-23-11-13-24(14-12-23)15-5-8-19-9-6-15/h1,3-6,8-9,20H,2,7,10-14H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50362402
PNG
(CHEMBL1940136)
Show SMILES CN(CCC(=O)N1CCN(CC1)c1ccncc1)S(=O)(=O)c1cccc2nsnc12
Show InChI InChI=1S/C19H22N6O3S2/c1-23(30(27,28)17-4-2-3-16-19(17)22-29-21-16)10-7-18(26)25-13-11-24(12-14-25)15-5-8-20-9-6-15/h2-6,8-9H,7,10-14H2,1H3
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50362369
PNG
(CHEMBL1939955)
Show SMILES Fc1cc(ccn1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nsnc12
Show InChI InChI=1S/C18H19FN6O3S2/c19-16-12-13(4-6-20-16)24-8-10-25(11-9-24)17(26)5-7-21-30(27,28)15-3-1-2-14-18(15)23-29-22-14/h1-4,6,12,21H,5,7-11H2
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50362370
PNG
(CHEMBL1939956)
Show SMILES Clc1cc(ccn1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nsnc12
Show InChI InChI=1S/C18H19ClN6O3S2/c19-16-12-13(4-6-20-16)24-8-10-25(11-9-24)17(26)5-7-21-30(27,28)15-3-1-2-14-18(15)23-29-22-14/h1-4,6,12,21H,5,7-11H2
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50362371
PNG
(CHEMBL1531873)
Show SMILES O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C18H20N6O3S2/c25-17(24-12-10-23(11-13-24)16-6-1-2-8-19-16)7-9-20-29(26,27)15-5-3-4-14-18(15)22-28-21-14/h1-6,8,20H,7,9-13H2
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fl...


Bioorg Med Chem Lett 22: 1044-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.110
BindingDB Entry DOI: 10.7270/Q2XS5VVC
More data for this
Ligand-Target Pair
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