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Compile Data Set for Download or QSAR

Found 103 hits of ic50 data for polymerid = 5662   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103446
PNG
(US8552037, 93)
Show SMILES CCC(=O)NCC[C@@H]1CCc2ccc3nc(C)oc3c12 |r|
Show InChI InChI=1S/C16H20N2O2/c1-3-14(19)17-9-8-12-5-4-11-6-7-13-16(15(11)12)20-10(2)18-13/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,19)/t12-/m0/s1
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n/an/a 0.0490n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103448
PNG
(US8552037, 95)
Show SMILES CC(=O)NCCC1CCc2ccc3nc(CCCCc4ccccc4)oc3c12
Show InChI InChI=1S/C24H28N2O2/c1-17(27)25-16-15-20-12-11-19-13-14-21-24(23(19)20)28-22(26-21)10-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,13-14,20H,5-6,9-12,15-16H2,1H3,(H,25,27)
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n/an/a 0.0910n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103450
PNG
(US8552037, 98)
Show SMILES CC(=O)NCC[C@@H]1CCc2ccc3nc(C)sc3c12 |r|
Show InChI InChI=1S/C15H18N2OS/c1-9(18)16-8-7-12-4-3-11-5-6-13-15(14(11)12)19-10(2)17-13/h5-6,12H,3-4,7-8H2,1-2H3,(H,16,18)/t12-/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103443
PNG
(US8552037, 90)
Show SMILES CC(=O)NCC[C@@H]1CCc2ccc3nc(C)oc3c12 |r|
Show InChI InChI=1S/C15H18N2O2/c1-9(18)16-8-7-12-4-3-11-5-6-13-15(14(11)12)19-10(2)17-13/h5-6,12H,3-4,7-8H2,1-2H3,(H,16,18)/t12-/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103456
PNG
(US8552037, 123)
Show SMILES Cc1nc2ccc3CCC(CCNC(=O)C(F)(F)F)c3c2o1
Show InChI InChI=1S/C15H15F3N2O2/c1-8-20-11-5-4-9-2-3-10(12(9)13(11)22-8)6-7-19-14(21)15(16,17)18/h4-5,10H,2-3,6-7H2,1H3,(H,19,21)
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n/an/a 0.140n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103440
PNG
(US8552037, 86)
Show SMILES CC(=O)NCC=C1CCc2ccc3nc(C)sc3c12 |w:5.4|
Show InChI InChI=1S/C15H16N2OS/c1-9(18)16-8-7-12-4-3-11-5-6-13-15(14(11)12)19-10(2)17-13/h5-7H,3-4,8H2,1-2H3,(H,16,18)
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n/an/a 0.220n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103438
PNG
(US8552037, 83)
Show SMILES CCC(=O)NCC=C1CCc2ccc3nc(C)oc3c12 |w:6.5|
Show InChI InChI=1S/C16H18N2O2/c1-3-14(19)17-9-8-12-5-4-11-6-7-13-16(15(11)12)20-10(2)18-13/h6-8H,3-5,9H2,1-2H3,(H,17,19)
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n/an/a 0.220n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103437
PNG
(US8552037, 82)
Show SMILES CC(=O)NCCC1=CCc2ccc3nc(C)oc3c12 |t:6|
Show InChI InChI=1S/C15H16N2O2/c1-9(18)16-8-7-12-4-3-11-5-6-13-15(14(11)12)19-10(2)17-13/h4-6H,3,7-8H2,1-2H3,(H,16,18)
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n/an/a 0.240n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103454
PNG
(US8552037, 116)
Show SMILES COc1nc2ccc3CCC(CCNC(C)=O)c3c2o1
Show InChI InChI=1S/C15H18N2O3/c1-9(18)16-8-7-11-4-3-10-5-6-12-14(13(10)11)20-15(17-12)19-2/h5-6,11H,3-4,7-8H2,1-2H3,(H,16,18)
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n/an/a 0.280n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103449
PNG
(US8552037, 97)
Show SMILES CC(=O)NCCC1CCc2ccc3nc(C)sc3c12
Show InChI InChI=1S/C15H18N2OS/c1-9(18)16-8-7-12-4-3-11-5-6-13-15(14(11)12)19-10(2)17-13/h5-6,12H,3-4,7-8H2,1-2H3,(H,16,18)
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n/an/a 0.280n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103445
PNG
(US8552037, 92)
Show SMILES CCC(=O)NCCC1CCc2ccc3nc(C)oc3c12
Show InChI InChI=1S/C16H20N2O2/c1-3-14(19)17-9-8-12-5-4-11-6-7-13-16(15(11)12)20-10(2)18-13/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,19)
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n/an/a 0.280n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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n/an/a 0.300n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro receptor binding at MT2 (Melatonin) receptor.

Bioorg Med Chem Lett 13: 1199-202 (2003)


BindingDB Entry DOI: 10.7270/Q2C24VTB
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103441
PNG
(US8552037, 87)
Show SMILES CC(=O)NCCC1CCc2ccc3ncoc3c12
Show InChI InChI=1S/C14H16N2O2/c1-9(17)15-7-6-11-3-2-10-4-5-12-14(13(10)11)18-8-16-12/h4-5,8,11H,2-3,6-7H2,1H3,(H,15,17)
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n/an/a 0.310n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103442
PNG
(US8552037, 89)
Show SMILES CC(=O)NCCC1CCc2ccc3nc(C)oc3c12
Show InChI InChI=1S/C15H18N2O2/c1-9(18)16-8-7-12-4-3-11-5-6-13-15(14(11)12)19-10(2)17-13/h5-6,12H,3-4,7-8H2,1-2H3,(H,16,18)
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n/an/a 0.310n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103436
PNG
(US8552037, 81)
Show SMILES CC(=O)NCC=C1CCc2ccc3nc(C)oc3c12 |w:5.4|
Show InChI InChI=1S/C15H16N2O2/c1-9(18)16-8-7-12-4-3-11-5-6-13-15(14(11)12)19-10(2)17-13/h5-7H,3-4,8H2,1-2H3,(H,16,18)
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n/an/a 0.370n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103452
PNG
(US8552037, 100)
Show SMILES CCc1nc2ccc3CCC(CCNC(C)=O)c3c2o1
Show InChI InChI=1S/C16H20N2O2/c1-3-14-18-13-7-6-11-4-5-12(8-9-17-10(2)19)15(11)16(13)20-14/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,19)
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n/an/a 0.410n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103439
PNG
(US8552037, 84)
Show SMILES CC(=O)NCC=C1CCc2ccc3nc(CCCCc4ccccc4)oc3c12 |w:5.4|
Show InChI InChI=1S/C24H26N2O2/c1-17(27)25-16-15-20-12-11-19-13-14-21-24(23(19)20)28-22(26-21)10-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,13-15H,5-6,9-12,16H2,1H3,(H,25,27)
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n/an/a 0.430n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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n/an/a 0.530n/an/an/an/an/an/a



Université de Lille

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells

Bioorg Med Chem 16: 4954-62 (2008)


Article DOI: 10.1016/j.bmc.2008.03.036
BindingDB Entry DOI: 10.7270/Q2JM29DN
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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n/an/a 0.530n/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Binding affinity to human MT2 receptor

Eur J Med Chem 46: 1622-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.010
BindingDB Entry DOI: 10.7270/Q2PZ594W
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50037242
PNG
(CHEMBL323332 | N-(2-(5-methoxybenzofuran-3-yl)ethy...)
Show SMILES COc1ccc2occ(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15NO3/c1-9(15)14-6-5-10-8-17-13-4-3-11(16-2)7-12(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
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n/an/a 0.700n/an/an/an/an/an/a



Université de Lille

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells

Bioorg Med Chem 16: 4954-62 (2008)


Article DOI: 10.1016/j.bmc.2008.03.036
BindingDB Entry DOI: 10.7270/Q2JM29DN
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103453
PNG
(US8552037, 107)
Show SMILES CC(=O)NCCC1CCc2ccc3nc(oc3c12)C1CC1
Show InChI InChI=1S/C17H20N2O2/c1-10(20)18-9-8-12-3-2-11-6-7-14-16(15(11)12)21-17(19-14)13-4-5-13/h6-7,12-13H,2-5,8-9H2,1H3,(H,18,20)
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n/an/a 0.75n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103455
PNG
(US8552037, 121)
Show SMILES Cc1nc2ccc3CCC(CCNC(=O)C4CC4)c3c2o1
Show InChI InChI=1S/C17H20N2O2/c1-10-19-14-7-6-11-2-3-12(15(11)16(14)21-10)8-9-18-17(20)13-4-5-13/h6-7,12-13H,2-5,8-9H2,1H3,(H,18,20)
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n/an/a 0.770n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50342770
PNG
(CHEMBL456727 | N-(2-(7-(methylthio)naphthalen-1-yl...)
Show SMILES CSc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NOS/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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n/an/a 0.955n/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Binding affinity to human MT2 receptor

Eur J Med Chem 46: 1622-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.010
BindingDB Entry DOI: 10.7270/Q2PZ594W
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50125645
PNG
(1-[4-((R)-6-Methoxy-indan-1-yl)-piperazin-1-yl]-2-...)
Show SMILES COc1ccc2CC[C@@H](N3CCN(CC3)C(=O)C(C)C)c2c1
Show InChI InChI=1S/C18H26N2O2/c1-13(2)18(21)20-10-8-19(9-11-20)17-7-5-14-4-6-15(22-3)12-16(14)17/h4,6,12-13,17H,5,7-11H2,1-3H3/t17-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro receptor binding at MT2 (Melatonin) receptor.

Bioorg Med Chem Lett 13: 1199-202 (2003)


BindingDB Entry DOI: 10.7270/Q2C24VTB
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50125647
PNG
(1-[4-(6-Methoxy-indan-1-yl)-piperazin-1-yl]-2-meth...)
Show SMILES COc1ccc2CCC(N3CCN(CC3)C(=O)C(C)C)c2c1
Show InChI InChI=1S/C18H26N2O2/c1-13(2)18(21)20-10-8-19(9-11-20)17-7-5-14-4-6-15(22-3)12-16(14)17/h4,6,12-13,17H,5,7-11H2,1-3H3
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n/an/a 1.5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro receptor binding at MT2 (Melatonin) receptor.

Bioorg Med Chem Lett 13: 1199-202 (2003)


BindingDB Entry DOI: 10.7270/Q2C24VTB
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50125634
PNG
(CHEMBL19653 | Cyclopropyl-[4-((R)-6-methoxy-indan-...)
Show SMILES COc1ccc2CC[C@@H](N3CCN(CC3)C(=O)C3CC3)c2c1
Show InChI InChI=1S/C18H24N2O2/c1-22-15-6-4-13-5-7-17(16(13)12-15)19-8-10-20(11-9-19)18(21)14-2-3-14/h4,6,12,14,17H,2-3,5,7-11H2,1H3/t17-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro receptor binding at MT2 (Melatonin) receptor.

Bioorg Med Chem Lett 13: 1199-202 (2003)


BindingDB Entry DOI: 10.7270/Q2C24VTB
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50125644
PNG
(4-((R)-6-Methoxy-indan-1-yl)-piperazine-1-carboxyl...)
Show SMILES CCNC(=O)N1CCN(CC1)[C@@H]1CCc2ccc(OC)cc12
Show InChI InChI=1S/C17H25N3O2/c1-3-18-17(21)20-10-8-19(9-11-20)16-7-5-13-4-6-14(22-2)12-15(13)16/h4,6,12,16H,3,5,7-11H2,1-2H3,(H,18,21)/t16-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro receptor binding at MT2 (Melatonin) receptor.

Bioorg Med Chem Lett 13: 1199-202 (2003)


BindingDB Entry DOI: 10.7270/Q2C24VTB
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50125633
PNG
(1-[4-(6-Methoxy-indan-1-yl)-piperazin-1-yl]-butan-...)
Show SMILES CCCC(=O)N1CCN(CC1)C1CCc2ccc(OC)cc12
Show InChI InChI=1S/C18H26N2O2/c1-3-4-18(21)20-11-9-19(10-12-20)17-8-6-14-5-7-15(22-2)13-16(14)17/h5,7,13,17H,3-4,6,8-12H2,1-2H3
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n/an/a 2.30n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro receptor binding at MT2 (Melatonin) receptor.

Bioorg Med Chem Lett 13: 1199-202 (2003)


BindingDB Entry DOI: 10.7270/Q2C24VTB
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50125639
PNG
(CHEMBL19339 | Cyclopropyl-[4-(6-methoxy-indan-1-yl...)
Show SMILES COc1ccc2CCC(N3CCN(CC3)C(=O)C3CC3)c2c1
Show InChI InChI=1S/C18H24N2O2/c1-22-15-6-4-13-5-7-17(16(13)12-15)19-8-10-20(11-9-19)18(21)14-2-3-14/h4,6,12,14,17H,2-3,5,7-11H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro receptor binding at MT2 (Melatonin) receptor.

Bioorg Med Chem Lett 13: 1199-202 (2003)


BindingDB Entry DOI: 10.7270/Q2C24VTB
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50125649
PNG
(4-(6-Methoxy-indan-1-yl)-piperazine-1-carboxylic a...)
Show SMILES CCNC(=O)N1CCN(CC1)C1CCc2ccc(OC)cc12
Show InChI InChI=1S/C17H25N3O2/c1-3-18-17(21)20-10-8-19(9-11-20)16-7-5-13-4-6-14(22-2)12-15(13)16/h4,6,12,16H,3,5,7-11H2,1-2H3,(H,18,21)
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n/an/a 3.10n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro receptor binding at MT2 (Melatonin) receptor.

Bioorg Med Chem Lett 13: 1199-202 (2003)


BindingDB Entry DOI: 10.7270/Q2C24VTB
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50155742
PNG
(1-[1-(2,2-Diphenyl-ethyl)-7-methoxy-3,4-dihydro-1H...)
Show SMILES COc1ccc2CCN(C(CC(c3ccccc3)c3ccccc3)c2c1)C(C)=O
Show InChI InChI=1S/C26H27NO2/c1-19(28)27-16-15-22-13-14-23(29-2)17-25(22)26(27)18-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,24,26H,15-16,18H2,1-2H3
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n/an/a 5.5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B

Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103447
PNG
(US8552037, 94)
Show SMILES CCC(=O)NCC[C@H]1CCc2ccc3nc(C)oc3c12 |r|
Show InChI InChI=1S/C16H20N2O2/c1-3-14(19)17-9-8-12-5-4-11-6-7-13-16(15(11)12)20-10(2)18-13/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,19)/t12-/m1/s1
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US Patent
n/an/a 6.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50011340
PNG
(CHEMBL3260981)
Show SMILES CCCNC(=O)CCCc1cccc2OCCSc12
Show InChI InChI=1S/C15H21NO2S/c1-2-9-16-14(17)8-4-6-12-5-3-7-13-15(12)19-11-10-18-13/h3,5,7H,2,4,6,8-11H2,1H3,(H,16,17)
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n/an/a 6.70n/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Binding affinity to MT2 receptor (unknown origin) expressed in HEK293 cells

J Med Chem 57: 3161-85 (2014)


Article DOI: 10.1021/jm401343c
BindingDB Entry DOI: 10.7270/Q218381K
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103451
PNG
(US8552037, 99)
Show SMILES CC(=O)NCC[C@H]1CCc2ccc3nc(C)sc3c12 |r|
Show InChI InChI=1S/C15H18N2OS/c1-9(18)16-8-7-12-4-3-11-5-6-13-15(14(11)12)19-10(2)17-13/h5-6,12H,3-4,7-8H2,1-2H3,(H,16,18)/t12-/m1/s1
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n/an/a 8.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM103444
PNG
(US8552037, 91)
Show SMILES CC(=O)NCC[C@H]1CCc2ccc3nc(C)oc3c12 |r|
Show InChI InChI=1S/C15H18N2O2/c1-9(18)16-8-7-12-4-3-11-5-6-13-15(14(11)12)19-10(2)17-13/h5-6,12H,3-4,7-8H2,1-2H3,(H,16,18)/t12-/m1/s1
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n/an/a 9.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding assay using melatonin receptors 1 or 2.

US Patent US8552037 (2013)


BindingDB Entry DOI: 10.7270/Q2862F3N
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50155730
PNG
(1-[1-(2,2-Diphenyl-ethyl)-6,7-dimethoxy-3,4-dihydr...)
Show SMILES COc1cc2CCN(C(CC(c3ccccc3)c3ccccc3)c2cc1OC)C(C)=O
Show InChI InChI=1S/C27H29NO3/c1-19(29)28-15-14-22-16-26(30-2)27(31-3)18-24(22)25(28)17-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,16,18,23,25H,14-15,17H2,1-3H3
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n/an/a 9.70n/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Antagonist activity at MT2 receptor (unknown origin) assessed as cAMP accumulation

J Med Chem 57: 3161-85 (2014)


Article DOI: 10.1021/jm401343c
BindingDB Entry DOI: 10.7270/Q218381K
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50155730
PNG
(1-[1-(2,2-Diphenyl-ethyl)-6,7-dimethoxy-3,4-dihydr...)
Show SMILES COc1cc2CCN(C(CC(c3ccccc3)c3ccccc3)c2cc1OC)C(C)=O
Show InChI InChI=1S/C27H29NO3/c1-19(29)28-15-14-22-16-26(30-2)27(31-3)18-24(22)25(28)17-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,16,18,23,25H,14-15,17H2,1-3H3
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n/an/a 9.70n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B

Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50155721
PNG
(1-(2,2-Diphenyl-ethyl)-6,7-dimethoxy-3,4-dihydro-1...)
Show SMILES COc1cc2CCN(C=O)C(CC(c3ccccc3)c3ccccc3)c2cc1OC
Show InChI InChI=1S/C26H27NO3/c1-29-25-15-21-13-14-27(18-28)24(23(21)17-26(25)30-2)16-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15,17-18,22,24H,13-14,16H2,1-2H3
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n/an/a 9.90n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B

Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50155726
PNG
(1-(2,2-Diphenyl-ethyl)-6,7-dimethoxy-3,4-dihydro-1...)
Show SMILES COC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H29NO4/c1-30-25-16-21-14-15-28(27(29)32-3)24(23(21)18-26(25)31-2)17-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16,18,22,24H,14-15,17H2,1-3H3
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n/an/a 22n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B

Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50155744
PNG
(CHEMBL365648 | Cyclobutyl-(6,7-dimethoxy-1-pheneth...)
Show SMILES COc1cc2CCN(C(CCc3ccccc3)c2cc1OC)C(=O)C1CCC1
Show InChI InChI=1S/C24H29NO3/c1-27-22-15-19-13-14-25(24(26)18-9-6-10-18)21(20(19)16-23(22)28-2)12-11-17-7-4-3-5-8-17/h3-5,7-8,15-16,18,21H,6,9-14H2,1-2H3
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n/an/a 24n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B

Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50155716
PNG
(1-[6-Bromo-1-(2,2-diphenyl-ethyl)-7-methoxy-3,4-di...)
Show SMILES COc1cc2C(CC(c3ccccc3)c3ccccc3)N(CCc2cc1Br)C(C)=O
Show InChI InChI=1S/C26H26BrNO2/c1-18(29)28-14-13-21-15-24(27)26(30-2)17-23(21)25(28)16-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15,17,22,25H,13-14,16H2,1-2H3
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n/an/a 24n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B

Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50342769
PNG
(CHEMBL1770214 | N-[2-(7-methoxycarbonylamino-napht...)
Show SMILES COC(=O)Nc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C16H18N2O3/c1-11(19)17-9-8-13-5-3-4-12-6-7-14(10-15(12)13)18-16(20)21-2/h3-7,10H,8-9H2,1-2H3,(H,17,19)(H,18,20)
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n/an/a 26n/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Binding affinity to human MT2 receptor

Eur J Med Chem 46: 1622-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.010
BindingDB Entry DOI: 10.7270/Q2PZ594W
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50155718
PNG
(1-(2,2-Diphenyl-ethyl)-6,7-dimethoxy-3,4-dihydro-1...)
Show SMILES COc1cc2CCN(C(CC(c3ccccc3)c3ccccc3)c2cc1OC)C(N)=O
Show InChI InChI=1S/C26H28N2O3/c1-30-24-15-20-13-14-28(26(27)29)23(22(20)17-25(24)31-2)16-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15,17,21,23H,13-14,16H2,1-2H3,(H2,27,29)
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B

Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50125636
PNG
(1-[4-(6-Methoxy-indan-1-yl)-piperazin-1-yl]-propan...)
Show SMILES CCC(=O)N1CCN(CC1)C1CCc2ccc(OC)cc12
Show InChI InChI=1S/C17H24N2O2/c1-3-17(20)19-10-8-18(9-11-19)16-7-5-13-4-6-14(21-2)12-15(13)16/h4,6,12,16H,3,5,7-11H2,1-2H3
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n/an/a 32n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro receptor binding at MT2 (Melatonin) receptor.

Bioorg Med Chem Lett 13: 1199-202 (2003)


BindingDB Entry DOI: 10.7270/Q2C24VTB
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50125638
PNG
(1-[4-(6-Methoxy-indan-1-yl)-piperazin-1-yl]-ethano...)
Show SMILES COc1ccc2CCC(N3CCN(CC3)C(C)=O)c2c1
Show InChI InChI=1S/C16H22N2O2/c1-12(19)17-7-9-18(10-8-17)16-6-4-13-3-5-14(20-2)11-15(13)16/h3,5,11,16H,4,6-10H2,1-2H3
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n/an/a 44n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro receptor binding at MT2 (Melatonin) receptor.

Bioorg Med Chem Lett 13: 1199-202 (2003)


BindingDB Entry DOI: 10.7270/Q2C24VTB
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50155734
PNG
(1-[1-(2,2-Diphenyl-ethyl)-6,8-dimethoxy-3,4-dihydr...)
Show SMILES COc1cc2CCN(C(CC(c3ccccc3)c3ccccc3)c2c(OC)c1)C(C)=O
Show InChI InChI=1S/C27H29NO3/c1-19(29)28-15-14-22-16-23(30-2)17-26(31-3)27(22)25(28)18-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,16-17,24-25H,14-15,18H2,1-3H3
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n/an/a 45n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B

Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50155741
PNG
(1-(2,2-Diphenyl-ethyl)-6,7-dimethoxy-3,4-dihydro-1...)
Show SMILES CNC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H30N2O3/c1-28-27(30)29-15-14-21-16-25(31-2)26(32-3)18-23(21)24(29)17-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16,18,22,24H,14-15,17H2,1-3H3,(H,28,30)
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n/an/a 60n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B

Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50155717
PNG
(1-[1-(2,2-Diphenyl-ethyl)-6,7-dimethoxy-3,4-dihydr...)
Show SMILES CCC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H31NO3/c1-4-28(30)29-16-15-22-17-26(31-2)27(32-3)19-24(22)25(29)18-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17,19,23,25H,4,15-16,18H2,1-3H3
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n/an/a 62n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B

Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50125642
PNG
(CHEMBL275205 | Cyclopropyl-[4-(7-methoxy-1,2,3,4-t...)
Show SMILES COc1ccc2CCCC(N3CCN(CC3)C(=O)C3CC3)c2c1
Show InChI InChI=1S/C19H26N2O2/c1-23-16-8-7-14-3-2-4-18(17(14)13-16)20-9-11-21(12-10-20)19(22)15-5-6-15/h7-8,13,15,18H,2-6,9-12H2,1H3
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n/an/a 75n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro receptor binding at MT2 (Melatonin) receptor.

Bioorg Med Chem Lett 13: 1199-202 (2003)


BindingDB Entry DOI: 10.7270/Q2C24VTB
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50155723
PNG
(1-(6,7-Dimethoxy-1-phenethyl-3,4-dihydro-1H-isoqui...)
Show SMILES COc1cc2CCN(C(CCc3ccccc3)c2cc1OC)C(C)=O
Show InChI InChI=1S/C21H25NO3/c1-15(23)22-12-11-17-13-20(24-2)21(25-3)14-18(17)19(22)10-9-16-7-5-4-6-8-16/h4-8,13-14,19H,9-12H2,1-3H3
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n/an/a 76n/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Antagonist activity at MT2 receptor (unknown origin) assessed as cAMP accumulation

J Med Chem 57: 3161-85 (2014)


Article DOI: 10.1021/jm401343c
BindingDB Entry DOI: 10.7270/Q218381K
More data for this
Ligand-Target Pair
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