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Compile Data Set for Download or QSAR

Found 351 hits with Last Name = 'poslusney' and Initial = 'ms'   
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
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50086213
PNG
(CHEMBL3425734)
Show SMILES Oc1cn(ccc1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H13NO2/c19-16-9-10-18(12-17(16)20)15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12,20H
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395966
PNG
(CHEMBL2164905)
Show SMILES CN1CCN(CC1)C(=O)[C@@](F)(Cc1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C20H23FN2O/c1-22-12-14-23(15-13-22)19(24)20(21,18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11H,12-16H2,1H3/t20-/m1/s1
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n/an/a 17.8n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395966
PNG
(CHEMBL2164905)
Show SMILES CN1CCN(CC1)C(=O)[C@@](F)(Cc1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C20H23FN2O/c1-22-12-14-23(15-13-22)19(24)20(21,18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11H,12-16H2,1H3/t20-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50086214
PNG
(CHEMBL3425744)
Show SMILES OB(O)c1cn(cc(O)c1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H14BNO4/c20-16-11-19(10-15(17(16)21)18(22)23)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-11,20,22-23H
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50086210
PNG
(CHEMBL3425739)
Show SMILES OC(c1ccccc1)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C24H19NO3/c26-22-15-21(24(28)18-10-5-2-6-11-18)25(16-23(22)27)20-13-7-12-19(14-20)17-8-3-1-4-9-17/h1-16,24,27-28H
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395965
PNG
(CHEMBL2164910)
Show SMILES CN1CCN(CC1)C(=O)C(F)(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H23FN2O/c1-22-12-14-23(15-13-22)19(24)20(21,18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11H,12-16H2,1H3
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n/an/a 29n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50396000
PNG
(CHEMBL2164906)
Show SMILES CN1CCN(CC1)C(=O)[C@H](Cc1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C20H24N2O/c1-21-12-14-22(15-13-21)20(23)19(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3/t19-/m1/s1
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n/an/a 33n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395973
PNG
(CHEMBL2164895)
Show SMILES CCN1CCCN(CC1)C(=O)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-2-23-14-9-15-24(17-16-23)22(25)21(20-12-7-4-8-13-20)18-19-10-5-3-6-11-19/h3-8,10-13,21H,2,9,14-18H2,1H3
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n/an/a 37.1n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395973
PNG
(CHEMBL2164895)
Show SMILES CCN1CCCN(CC1)C(=O)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-2-23-14-9-15-24(17-16-23)22(25)21(20-12-7-4-8-13-20)18-19-10-5-3-6-11-19/h3-8,10-13,21H,2,9,14-18H2,1H3
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n/an/a 38n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395983
PNG
(CHEMBL2164911)
Show SMILES CN1CCN(CC1)C(=O)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H24N2O/c1-21-12-14-22(15-13-21)20(23)19(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3
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n/an/a 43.6n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395983
PNG
(CHEMBL2164911)
Show SMILES CN1CCN(CC1)C(=O)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H24N2O/c1-21-12-14-22(15-13-21)20(23)19(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3
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n/an/a 44n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086213
PNG
(CHEMBL3425734)
Show SMILES Oc1cn(ccc1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H13NO2/c19-16-9-10-18(12-17(16)20)15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12,20H
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n/an/a 47n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086220
PNG
(CHEMBL3425735)
Show SMILES Cc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C18H15NO2/c1-13-10-17(20)18(21)12-19(13)16-9-5-8-15(11-16)14-6-3-2-4-7-14/h2-12,21H,1H3
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n/an/a 53n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50086211
PNG
(CHEMBL3425738)
Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3
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n/an/a 57n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086218
PNG
(CHEMBL3425740)
Show SMILES CCCC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C21H21NO3/c1-2-7-19(23)18-13-20(24)21(25)14-22(18)17-11-6-10-16(12-17)15-8-4-3-5-9-15/h3-6,8-14,19,23,25H,2,7H2,1H3
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n/an/a 57n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50086211
PNG
(CHEMBL3425738)
Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086211
PNG
(CHEMBL3425738)
Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3
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n/an/a 61n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086211
PNG
(CHEMBL3425738)
Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3
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n/an/a 61n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50086212
PNG
(CHEMBL3425737)
Show SMILES CC(C)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C20H19NO2/c1-14(2)18-12-19(22)20(23)13-21(18)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-14,23H,1-2H3
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n/an/a 77n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))		BDBM50395966
PNG
(CHEMBL2164905)
Show SMILES CN1CCN(CC1)C(=O)[C@@](F)(Cc1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C20H23FN2O/c1-22-12-14-23(15-13-22)19(24)20(21,18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11H,12-16H2,1H3/t20-/m1/s1
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n/an/a 82n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M5 receptor by calcium mobilization assay

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086219
PNG
(CHEMBL3425736)
Show SMILES Oc1cn(-c2cccc(c2)-c2ccccc2)c(cc1=O)-c1ccccc1
Show InChI InChI=1S/C23H17NO2/c25-22-15-21(18-10-5-2-6-11-18)24(16-23(22)26)20-13-7-12-19(14-20)17-8-3-1-4-9-17/h1-16,26H
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n/an/a 87n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086210
PNG
(CHEMBL3425739)
Show SMILES OC(c1ccccc1)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C24H19NO3/c26-22-15-21(24(28)18-10-5-2-6-11-18)25(16-23(22)27)20-13-7-12-19(14-20)17-8-3-1-4-9-17/h1-16,24,27-28H
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n/an/a 88n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395978
PNG
(CHEMBL2164918)
Show SMILES CCN1CCN(CC1(C)C)C(=O)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H30N2O/c1-4-25-16-15-24(18-23(25,2)3)22(26)21(20-13-9-6-10-14-20)17-19-11-7-5-8-12-19/h5-14,21H,4,15-18H2,1-3H3
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n/an/a 89.1n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395978
PNG
(CHEMBL2164918)
Show SMILES CCN1CCN(CC1(C)C)C(=O)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H30N2O/c1-4-25-16-15-24(18-23(25,2)3)22(26)21(20-13-9-6-10-14-20)17-19-11-7-5-8-12-19/h5-14,21H,4,15-18H2,1-3H3
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n/an/a 90n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50086218
PNG
(CHEMBL3425740)
Show SMILES CCCC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C21H21NO3/c1-2-7-19(23)18-13-20(24)21(25)14-22(18)17-11-6-10-16(12-17)15-8-4-3-5-9-15/h3-6,8-14,19,23,25H,2,7H2,1H3
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n/an/a 92n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395974
PNG
(CHEMBL2164894)
Show SMILES CN1CCCN(CC1)C(=O)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26N2O/c1-22-13-8-14-23(16-15-22)21(24)20(19-11-6-3-7-12-19)17-18-9-4-2-5-10-18/h2-7,9-12,20H,8,13-17H2,1H3
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n/an/a 95.5n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395974
PNG
(CHEMBL2164894)
Show SMILES CN1CCCN(CC1)C(=O)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26N2O/c1-22-13-8-14-23(16-15-22)21(24)20(19-11-6-3-7-12-19)17-18-9-4-2-5-10-18/h2-7,9-12,20H,8,13-17H2,1H3
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n/an/a 100n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50518702
PNG
(CHEMBL4576513)
Show SMILES Cc1nc2sc3c(NCc4ccco4)nn(C)c3c2c(C)c1Cl
Show InChI InChI=1S/C16H15ClN4OS/c1-8-11-13-14(23-16(11)19-9(2)12(8)17)15(20-21(13)3)18-7-10-5-4-6-22-10/h4-6H,7H2,1-3H3,(H,18,20)
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n/an/a<100n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem Lett 29: 362-366 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.039
BindingDB Entry DOI: 10.7270/Q2C53Q7Q
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50518710
PNG
(CHEMBL4522777)
Show SMILES Cc1nc2sc3c(NCC4CC4)nn(C)c3c2c(C)c1Cl
Show InChI InChI=1S/C15H17ClN4S/c1-7-10-12-13(21-15(10)18-8(2)11(7)16)14(19-20(12)3)17-6-9-4-5-9/h9H,4-6H2,1-3H3,(H,17,19)
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n/an/a<100n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem Lett 29: 362-366 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.039
BindingDB Entry DOI: 10.7270/Q2C53Q7Q
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395980
PNG
(CHEMBL2164916)
Show SMILES CC1CN(CCN1C)C(=O)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26N2O/c1-17-16-23(14-13-22(17)2)21(24)20(19-11-7-4-8-12-19)15-18-9-5-3-6-10-18/h3-12,17,20H,13-16H2,1-2H3
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n/an/a 100n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395972
PNG
(CHEMBL2164896)
Show SMILES CC(C)N1CCCN(CC1)C(=O)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H30N2O/c1-19(2)24-14-9-15-25(17-16-24)23(26)22(21-12-7-4-8-13-21)18-20-10-5-3-6-11-20/h3-8,10-13,19,22H,9,14-18H2,1-2H3
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n/an/a 100n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395980
PNG
(CHEMBL2164916)
Show SMILES CC1CN(CCN1C)C(=O)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26N2O/c1-17-16-23(14-13-22(17)2)21(24)20(19-11-7-4-8-12-19)15-18-9-5-3-6-10-18/h3-12,17,20H,13-16H2,1-2H3
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n/an/a 105n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395972
PNG
(CHEMBL2164896)
Show SMILES CC(C)N1CCCN(CC1)C(=O)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H30N2O/c1-19(2)24-14-9-15-25(17-16-24)23(26)22(21-12-7-4-8-13-21)18-20-10-5-3-6-11-20/h3-8,10-13,19,22H,9,14-18H2,1-2H3
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n/an/a 105n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395975
PNG
(CHEMBL2164888)
Show SMILES CN(C)CCOC(=O)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H23NO2/c1-20(2)13-14-22-19(21)18(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-12,18H,13-15H2,1-2H3
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n/an/a 138n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086221
PNG
(CHEMBL3425733)
Show SMILES OCc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C18H15NO3/c20-12-16-10-17(21)18(22)11-19(16)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-11,20,22H,12H2
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n/an/a 140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395975
PNG
(CHEMBL2164888)
Show SMILES CN(C)CCOC(=O)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H23NO2/c1-20(2)13-14-22-19(21)18(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-12,18H,13-15H2,1-2H3
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n/an/a 140n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086222
PNG
(CHEMBL3425732)
Show SMILES OCc1cc(=O)c(O)cn1-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C18H15NO3/c20-12-16-10-17(21)18(22)11-19(16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11,20,22H,12H2
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n/an/a 140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))		BDBM50395966
PNG
(CHEMBL2164905)
Show SMILES CN1CCN(CC1)C(=O)[C@@](F)(Cc1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C20H23FN2O/c1-22-12-14-23(15-13-22)19(24)20(21,18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11H,12-16H2,1H3/t20-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M4 receptor by calcium mobilization assay

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
Show InChI InChI=1S/C16H15F5N4OS2/c1-8-9(2)24-25-16-12(8)13(22)14(27-16)15(26)23-7-10-3-5-11(6-4-10)28(17,18,19,20)21/h3-6H,7,22H2,1-2H3,(H,23,26)
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n/an/a 150n/an/an/an/an/an/a



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
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086223
PNG
(CHEMBL3425731)
Show SMILES CCCCc1ccc(cc1)-n1cc(O)c(=O)cc1CO
Show InChI InChI=1S/C16H19NO3/c1-2-3-4-12-5-7-13(8-6-12)17-10-16(20)15(19)9-14(17)11-18/h5-10,18,20H,2-4,11H2,1H3
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n/an/a 160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086215
PNG
(CHEMBL3425743 | US9260413, Example 3)
Show SMILES Cn1c(ncc(O)c1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H14N2O2/c1-19-16(18-11-15(20)17(19)21)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,20H,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
Show InChI InChI=1S/C17H16F2N4O3S2/c1-8-9(2)22-23-16-12(8)13(20)14(27-16)15(24)21-7-10-3-5-11(6-4-10)28(25,26)17(18)19/h3-6,17H,7,20H2,1-2H3,(H,21,24)
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n/an/a 175n/an/an/an/an/an/a



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
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086217
PNG
(CHEMBL3425741)
Show SMILES CC(C)C(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C21H21NO3/c1-14(2)21(25)18-12-19(23)20(24)13-22(18)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-14,21,24-25H,1-2H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395999
PNG
(CHEMBL1426275)
Show SMILES CN1CCN(CC1)C(=O)C(=C/c1ccccc1)\c1ccccc1
Show InChI InChI=1S/C20H22N2O/c1-21-12-14-22(15-13-21)20(23)19(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/b19-16-
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086214
PNG
(CHEMBL3425744)
Show SMILES OB(O)c1cn(cc(O)c1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H14BNO4/c20-16-11-19(10-15(17(16)21)18(22)23)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-11,20,22-23H
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n/an/a 200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50086217
PNG
(CHEMBL3425741)
Show SMILES CC(C)C(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C21H21NO3/c1-14(2)21(25)18-12-19(23)20(24)13-22(18)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-14,21,24-25H,1-2H3
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n/an/a 220n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395970
PNG
(CHEMBL2164900)
Show SMILES CN1CCN(CC1)C(=O)[C@H](Oc1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C19H22N2O2/c1-20-12-14-21(15-13-20)19(22)18(16-8-4-2-5-9-16)23-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3/t18-/m1/s1
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395970
PNG
(CHEMBL2164900)
Show SMILES CN1CCN(CC1)C(=O)[C@H](Oc1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C19H22N2O2/c1-20-12-14-21(15-13-20)19(22)18(16-8-4-2-5-9-16)23-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3/t18-/m1/s1
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n/an/a 245n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395979
PNG
(CHEMBL2164917)
Show SMILES CCN1CCN(CC1C)C(=O)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-3-23-14-15-24(17-18(23)2)22(25)21(20-12-8-5-9-13-20)16-19-10-6-4-7-11-19/h4-13,18,21H,3,14-17H2,1-2H3
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Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50395979
PNG
(CHEMBL2164917)
Show SMILES CCN1CCN(CC1C)C(=O)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-3-23-14-15-24(17-18(23)2)22(25)21(20-12-8-5-9-13-20)16-19-10-6-4-7-11-19/h4-13,18,21H,3,14-17H2,1-2H3
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n/an/a 263n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor

Bioorg Med Chem Lett 22: 6923-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.011
BindingDB Entry DOI: 10.7270/Q2348MH4
More data for this
Ligand-Target Pair
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