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Compile Data Set for Download or QSAR

Found 241 hits of ic50 data for polymerid = 5661   
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 1A


(Homo sapiens (Human))		BDBM50408628
PNG
(CHEMBL139855)
Show SMILES COc1cnc2[nH]c(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C18H19N3O2/c1-12(22)19-9-8-15-16-10-14(23-2)11-20-18(16)21-17(15)13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,19,22)(H,20,21)
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n/an/a 0.0126n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50114716
PNG
(CHEMBL329263 | N-[2-(2-Benzyl-5-methoxy-benzofuran...)
Show SMILES COc1ccc2oc(Cc3ccccc3)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C20H21NO3/c1-14(22)21-11-10-17-18-13-16(23-2)8-9-19(18)24-20(17)12-15-6-4-3-5-7-15/h3-9,13H,10-12H2,1-2H3,(H,21,22)
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n/an/a 0.0158n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(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 0.0220n/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 1A


(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 0.0300n/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 1A


(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 0.0380n/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 1A


(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 0.0570n/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 1A


(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 0.0680n/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 1A


(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 0.0790n/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 1A


(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 0.0950n/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 1A


(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 0.110n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in CHO cells measured after 60 mins by scintillation counting met...

Bioorg Med Chem 25: 471-482 (2017)


Article DOI: 10.1016/j.bmc.2016.11.014
BindingDB Entry DOI: 10.7270/Q2CF9S3S
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(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 0.110n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human recombinant ML1A receptor expressed in CHO cells

Bioorg Med Chem 24: 1793-810 (2016)


Article DOI: 10.1016/j.bmc.2016.03.006
BindingDB Entry DOI: 10.7270/Q2J67JS7
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(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 0.130n/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 1A


(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 0.150n/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 1A


(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 0.150n/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 1A


(Homo sapiens (Human))		BDBM50286970
PNG
(CHEMBL11356 | N-[2-(3H-Benzo[f]chromen-10-yl)-ethy...)
Show SMILES CC(=O)NCCc1cccc2ccc3OCC=Cc3c12 |c:16|
Show InChI InChI=1S/C17H17NO2/c1-12(19)18-10-9-14-5-2-4-13-7-8-16-15(17(13)14)6-3-11-20-16/h2-8H,9-11H2,1H3,(H,18,19)
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n/an/a 0.158n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM392076
PNG
(US10301272, Example 7/9)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)|
Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-
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n/an/a 0.170n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha -MSH from human recombinant MT1 receptor after 240 mins by scintillation counting analysis

Bioorg Med Chem Lett 28: 1446-1455 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.093
BindingDB Entry DOI: 10.7270/Q27W6FPC
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(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 0.190n/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 1A


(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 0.200n/an/an/an/an/an/a



Université de Lille

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT1 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 1A


(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 0.200n/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Binding affinity to human MT1 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 1A


(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 0.25n/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 1A


(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 0.25n/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 1A


(Homo sapiens (Human))		BDBM50286973
PNG
(CHEMBL274358 | N-[2-(2,3-Dihydro-1H-benzo[f]chrome...)
Show SMILES CC(=O)NCCc1cccc2ccc3OCCCc3c12
Show InChI InChI=1S/C17H19NO2/c1-12(19)18-10-9-14-5-2-4-13-7-8-16-15(17(13)14)6-3-11-20-16/h2,4-5,7-8H,3,6,9-11H2,1H3,(H,18,19)
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n/an/a 0.251n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50408640
PNG
(CHEMBL337764)
Show SMILES COc1ccc2cc(cc(CCNC(C)=O)c2c1)C(=O)c1ccccc1
Show InChI InChI=1S/C22H21NO3/c1-15(24)23-11-10-18-13-19(22(25)16-6-4-3-5-7-16)12-17-8-9-20(26-2)14-21(17)18/h3-9,12-14H,10-11H2,1-2H3,(H,23,24)
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n/an/a 0.316n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(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 0.330n/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 1A


(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 0.360n/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 1A


(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 0.540n/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 1A


(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 0.600n/an/an/an/an/an/a



Université de Lille

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT1 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 1A


(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 0.600n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro receptor binding at MT1 (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 1A


(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 0.660n/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 1A


(Homo sapiens (Human))		BDBM50408584
PNG
(CHEMBL137998)
Show SMILES CCOc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C16H19NO2/c1-3-19-15-8-7-13-5-4-6-14(16(13)11-15)9-10-17-12(2)18/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)
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n/an/a 0.794n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50408657
PNG
(CHEMBL137878)
Show SMILES CCOc1ccc2cccc(CCNC(=O)CC)c2c1
Show InChI InChI=1S/C17H21NO2/c1-3-17(19)18-11-10-14-7-5-6-13-8-9-15(20-4-2)12-16(13)14/h5-9,12H,3-4,10-11H2,1-2H3,(H,18,19)
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n/an/a 0.794n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50408555
PNG
(CHEMBL322762)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C13H13F3N2O2/c1-20-9-2-3-11-10(6-9)8(7-18-11)4-5-17-12(19)13(14,15)16/h2-3,6-7,18H,4-5H2,1H3,(H,17,19)
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n/an/a 0.794n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(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 0.875n/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Binding affinity to human MT1 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 1A


(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 0.880n/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 1A


(Homo sapiens (Human))		BDBM50408618
PNG
(CHEMBL138321)
Show SMILES CC(=O)NCCc1coc2ccc3OCCCc3c12
Show InChI InChI=1S/C15H17NO3/c1-10(17)16-7-6-11-9-19-14-5-4-13-12(15(11)14)3-2-8-18-13/h4-5,9H,2-3,6-8H2,1H3,(H,16,17)
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n/an/a 1n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50282765
PNG
(CHEMBL38728 | N-(6-Methoxy-9-methyl-2,3,4,9-tetrah...)
Show SMILES COc1ccc2n(C)c3CCCC(NC(C)=O)c3c2c1
Show InChI InChI=1S/C16H20N2O2/c1-10(19)17-13-5-4-6-15-16(13)12-9-11(20-3)7-8-14(12)18(15)2/h7-9,13H,4-6H2,1-3H3,(H,17,19)
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n/an/a 1n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM29611
PNG
(2-Iodomelatonin | CHEMBL289233 | Melatonin,2-Iodo)
Show SMILES COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
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n/an/a 1n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Melatonin receptor type 1A


(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 1n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Binding affinity for melatonin 1A receptor was measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50408578
PNG
(CHEMBL417151)
Show SMILES COc1ccc2cccc(CCNC(=O)C3CC3)c2c1
Show InChI InChI=1S/C17H19NO2/c1-20-15-8-7-12-3-2-4-13(16(12)11-15)9-10-18-17(19)14-5-6-14/h2-4,7-8,11,14H,5-6,9-10H2,1H3,(H,18,19)
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n/an/a 1.26n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50037253
PNG
(2-Iodo-N-[2-(5-methoxy-1H-indol-3-yl)-ethyl]-aceta...)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CI)c2c1
Show InChI InChI=1S/C13H15IN2O2/c1-18-10-2-3-12-11(6-10)9(8-16-12)4-5-15-13(17)7-14/h2-3,6,8,16H,4-5,7H2,1H3,(H,15,17)
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n/an/a 1.26n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50286972
PNG
(CHEMBL11404 | N-(2-Naphtho[2,1-b]furan-9-yl-ethyl)...)
Show SMILES CC(=O)NCCc1cccc2ccc3occc3c12
Show InChI InChI=1S/C16H15NO2/c1-11(18)17-9-7-13-4-2-3-12-5-6-15-14(16(12)13)8-10-19-15/h2-6,8,10H,7,9H2,1H3,(H,17,18)
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n/an/a 1.26n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50037219
PNG
(CHEMBL109235 | N-[2-(5-Methoxy-benzo[b]thiophen-3-...)
Show SMILES COc1ccc2scc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15NO2S/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 1.26n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(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 1.58n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50408591
PNG
(CHEMBL138766)
Show SMILES CCC(=O)NCCc1cccc2ccc(OCC=C)cc12
Show InChI InChI=1S/C18H21NO2/c1-3-12-21-16-9-8-14-6-5-7-15(17(14)13-16)10-11-19-18(20)4-2/h3,5-9,13H,1,4,10-12H2,2H3,(H,19,20)
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n/an/a 2n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50408556
PNG
(CHEMBL37771)
Show SMILES CCC(=O)NCCc1cccc2ccc(OC)cc12
Show InChI InChI=1S/C16H19NO2/c1-3-16(18)17-10-9-13-6-4-5-12-7-8-14(19-2)11-15(12)13/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)
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n/an/a 2n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50037249
PNG
(CHEMBL109086 | Cyclopropanecarboxylic acid [2-(6-f...)
Show SMILES COc1cc2c(CCNC(=O)C3CC3)c[nH]c2cc1F
Show InChI InChI=1S/C15H17FN2O2/c1-20-14-6-11-10(8-18-13(11)7-12(14)16)4-5-17-15(19)9-2-3-9/h6-9,18H,2-5H2,1H3,(H,17,19)
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n/an/a 2n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(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 2.30n/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Binding affinity to MT1 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 1A


(Homo sapiens (Human))		BDBM50408631
PNG
(CHEMBL138817)
Show SMILES CNC(=O)NCCc1cccc2ccc(OC)cc12
Show InChI InChI=1S/C15H18N2O2/c1-16-15(18)17-9-8-12-5-3-4-11-6-7-13(19-2)10-14(11)12/h3-7,10H,8-9H2,1-2H3,(H2,16,17,18)
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n/an/a 2.51n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50408649
PNG
(CHEMBL37703)
Show SMILES COc1ccc2cccc(CCNC(=O)C(C)C)c2c1
Show InChI InChI=1S/C17H21NO2/c1-12(2)17(19)18-10-9-14-6-4-5-13-7-8-15(20-3)11-16(13)14/h4-8,11-12H,9-10H2,1-3H3,(H,18,19)
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n/an/a 2.51n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.

J Med Chem 41: 4453-65 (1998)


Article DOI: 10.1021/jm980026p
BindingDB Entry DOI: 10.7270/Q2B27WHJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50295869
PNG
(CHEMBL556908 | N-[2-(8-Methoxy-2-methyl-1,2,3,4-te...)
Show SMILES CCCC(=O)NCCc1c2CN(C)CCn2c2ccc(OC)cc12
Show InChI InChI=1S/C19H27N3O2/c1-4-5-19(23)20-9-8-15-16-12-14(24-3)6-7-17(16)22-11-10-21(2)13-18(15)22/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,20,23)
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n/an/a 3.14n/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Agonist activity at human MT1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation

Bioorg Med Chem 17: 4583-94 (2009)


Article DOI: 10.1016/j.bmc.2009.04.068
BindingDB Entry DOI: 10.7270/Q29W0FHG
More data for this
Ligand-Target Pair
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