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Compile Data Set for Download or QSAR

Found 1250 hits with Last Name = 'rivara' and Initial = 's'   
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
Melatonin receptor


(Homo sapiens (Human))
BDBM50117886
PNG
(CHEMBL3612603)
Show SMILES CCC(=O)NCC1CCc2c(OC)cccc2N1C
Show InChI InChI=1/C15H22N2O2/c1-4-15(18)16-10-11-8-9-12-13(17(11)2)6-5-7-14(12)19-3/h5-7,11H,4,8-10H2,1-3H3,(H,16,18)
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0.0300n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino"Carlo Bo"

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins


J Med Chem 58: 7512-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01066
BindingDB Entry DOI: 10.7270/Q20R9R6D
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50086013
PNG
(CHEMBL10009 | N-[2-(2-Methoxy-6H-isoindolo[2,1-a]i...)
Show SMILES CCCC(=O)NCCc1c2-c3ccccc3Cn2c2ccc(OC)cc12
Show InChI InChI=1S/C22H24N2O2/c1-3-6-21(25)23-12-11-18-19-13-16(26-2)9-10-20(19)24-14-15-7-4-5-8-17(15)22(18)24/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3,(H,23,25)
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0.0500n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in mouse NIH3T3 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


(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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0.0500n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from 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


(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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0.0680n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in African green monkey COS7 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
3D
3D Structure (crystal)
Melatonin receptor


(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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0.0910n/an/an/an/an/an/an/an/a



IQM-CSIC

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins


J Med Chem 58: 4998-5014 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00245
BindingDB Entry DOI: 10.7270/Q2JM2CDG
More data for this
Ligand-Target Pair
Melatonin receptor


(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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0.0910n/an/an/an/an/an/an/an/a



IQM-CSIC

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human recombinant MT1 expressed in CHO cell membranes incubated for 60 mins by liquid scintillation spectr...


Eur J Med Chem 103: 370-3 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.003
BindingDB Entry DOI: 10.7270/Q2NK3GVH
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50114701
PNG
(But-3-enoic acid {2-[5-methoxy-2-(3-methoxy-benzyl...)
Show SMILES COc1cccc(Cc2oc3ccc(OC)cc3c2CCNC(=O)CC=C)c1
Show InChI InChI=1S/C23H25NO4/c1-4-6-23(25)24-12-11-19-20-15-18(27-3)9-10-21(20)28-22(19)14-16-7-5-8-17(13-16)26-2/h4-5,7-10,13,15H,1,6,11-12,14H2,2-3H3,(H,24,25)
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0.110n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from 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


(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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0.150n/an/an/an/an/an/an/an/a



IQM-CSIC

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins


J Med Chem 58: 4998-5014 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00245
BindingDB Entry DOI: 10.7270/Q2JM2CDG
More data for this
Ligand-Target Pair
Melatonin receptor


(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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0.150n/an/an/an/an/an/an/an/a



IQM-CSIC

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human recombinant MT2 expressed in CHO cell membranes incubated for 60 mins by liquid scintillation spectr...


Eur J Med Chem 103: 370-3 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.003
BindingDB Entry DOI: 10.7270/Q2NK3GVH
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50011344
PNG
(CHEMBL3260982)
Show SMILES CCOC(=O)c1[nH]c2ccc(OC)c3CC[C@H](CNC(C)=O)c1c23
Show InChI InChI=1/C18H22N2O4/c1-4-24-18(22)17-15-11(9-19-10(2)21)5-6-12-14(23-3)8-7-13(20-17)16(12)15/h7-8,11,20H,4-6,9H2,1-3H3,(H,19,21)/t11-/s2
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0.180n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Agonist activity at MT1 receptor (unknown origin) expressed in mouse NIH3T3 cells assessed as inhibition of forskolin-induced 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


(Homo sapiens (Human))
BDBM50043289
PNG
(CHEMBL34730 | N-[2-(6-Chloro-5-methoxy-1H-indol-3-...)
Show SMILES COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl
Show InChI InChI=1S/C13H15ClN2O2/c1-8(17)15-4-3-9-7-16-12-6-11(14)13(18-2)5-10(9)12/h5-7,16H,3-4H2,1-2H3,(H,15,17)
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0.200n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in African green monkey COS7 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


(Homo sapiens (Human))
BDBM50263700
PNG
(CHEMBL4083618)
Show SMILES CCC(=O)NC[C@@H]1CCc2ccccc2[C@@H]1c1ccccc1
Show InChI InChI=1/C20H23NO/c1-2-19(22)21-14-17-13-12-15-8-6-7-11-18(15)20(17)16-9-4-3-5-10-16/h3-11,17,20H,2,12-14H2,1H3,(H,21,22)/t17-,20+/s2
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0.220n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method


J Med Chem 61: 3726-3737 (2018)

More data for this
Ligand-Target Pair
Melatonin receptor


(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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0.220n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in African green monkey COS7 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


(Homo sapiens (Human))
BDBM50263699
PNG
(CHEMBL4061850)
Show SMILES CCC(=O)NC[C@@H]1CCc2ccccc2[C@H]1c1ccccc1
Show InChI InChI=1/C20H23NO/c1-2-19(22)21-14-17-13-12-15-8-6-7-11-18(15)20(17)16-9-4-3-5-10-16/h3-11,17,20H,2,12-14H2,1H3,(H,21,22)/t17-,20-/s2
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0.230n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method


J Med Chem 61: 3726-3737 (2018)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM85066
PNG
(Luzindole,5-Methoxy)
Show SMILES COc1ccc2[nH]c(Cc3ccccc3)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C20H22N2O2/c1-14(23)21-11-10-17-18-13-16(24-2)8-9-19(18)22-20(17)12-15-6-4-3-5-7-15/h3-9,13,22H,10-12H2,1-2H3,(H,21,23)
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0.25n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in African green monkey COS7 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


(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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0.263n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino Carlo Bo

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in mouse NIH-3T3 cell membrane


Bioorg Med Chem 19: 4910-6 (2011)


Article DOI: 10.1016/j.bmc.2011.06.063
BindingDB Entry DOI: 10.7270/Q26T0NW8
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50011344
PNG
(CHEMBL3260982)
Show SMILES CCOC(=O)c1[nH]c2ccc(OC)c3CC[C@H](CNC(C)=O)c1c23
Show InChI InChI=1/C18H22N2O4/c1-4-24-18(22)17-15-11(9-19-10(2)21)5-6-12-14(23-3)8-7-13(20-17)16(12)15/h7-8,11,20H,4-6,9H2,1-3H3,(H,19,21)/t11-/s2
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0.290n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Agonist activity at MT2 receptor (unknown origin) expressed in mouse NIH3T3 cells assessed as inhibition of forskolin-induced 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


(Homo sapiens (Human))
BDBM85372
PNG
(CAS_121-75-5 | MLT | Malathion)
Show SMILES CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
Show InChI InChI=1/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3
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0.290n/an/an/an/an/an/an/an/a



Universita degli Studi di Milano

Curated by PDSP Ki Database




J Med Chem 41: 3624-34 (1998)


Article DOI: 10.1021/jm970721h
BindingDB Entry DOI: 10.7270/Q2T43RN6
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50263729
PNG
(CHEMBL4074273)
Show SMILES CC(=O)NCC1CN(c2ccccc2)c2ccccc2C1
Show InChI InChI=1/C18H20N2O/c1-14(21)19-12-15-11-16-7-5-6-10-18(16)20(13-15)17-8-3-2-4-9-17/h2-10,15H,11-13H2,1H3,(H,19,21)
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0.300n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method


J Med Chem 61: 3726-3737 (2018)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50114704
PNG
(CHEMBL33549 | N-(2-(5-methoxy-2-(3-methoxybenzyl)b...)
Show SMILES COc1cccc(Cc2oc3ccc(OC)cc3c2CCNC(C)=O)c1
Show InChI InChI=1S/C21H23NO4/c1-14(23)22-10-9-18-19-13-17(25-3)7-8-20(19)26-21(18)12-15-5-4-6-16(11-15)24-2/h4-8,11,13H,9-10,12H2,1-3H3,(H,22,23)
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0.330n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from 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


(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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0.339n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino Carlo Bo

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in mouse NIH-3T3 cell membrane


Bioorg Med Chem 19: 4910-6 (2011)


Article DOI: 10.1016/j.bmc.2011.06.063
BindingDB Entry DOI: 10.7270/Q26T0NW8
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50419598
PNG
(CHEMBL1934049)
Show SMILES C[C@H]1CCCN1Cc1ccc(cc1)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1/C24H32N2/c1-20-6-5-17-26(20)19-22-9-13-24(14-10-22)23-11-7-21(8-12-23)18-25-15-3-2-4-16-25/h7-14,20H,2-6,15-19H2,1H3/t20-/s2
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0.372n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes


Eur J Med Chem 48: 214-30 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.019
BindingDB Entry DOI: 10.7270/Q23X87XW
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50097043
PNG
(CHEMBL3580910)
Show SMILES COc1ccc2[nH]cc(CCC(=O)NCC=C)c2c1
Show InChI InChI=1S/C15H18N2O2/c1-3-8-16-15(18)7-4-11-10-17-14-6-5-12(19-2)9-13(11)14/h3,5-6,9-10,17H,1,4,7-8H2,2H3,(H,16,18)
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0.450n/an/an/an/an/an/an/an/a



IQM-CSIC

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins


J Med Chem 58: 4998-5014 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00245
BindingDB Entry DOI: 10.7270/Q2JM2CDG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50263730
PNG
(CHEMBL4068887)
Show SMILES CCC(=O)NC[C@@H]1CN(C)c2ccccc2[C@@H]1c1ccccc1
Show InChI InChI=1/C20H24N2O/c1-3-19(23)21-13-16-14-22(2)18-12-8-7-11-17(18)20(16)15-9-5-4-6-10-15/h4-12,16,20H,3,13-14H2,1-2H3,(H,21,23)/t16-,20-/s2
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0.480n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method


J Med Chem 61: 3726-3737 (2018)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50125754
PNG
(CHEMBL429392 | N,N'-(2,2'-(7,7'-(propane-1,3-diylb...)
Show SMILES CC(=O)NCCc1cccc2ccc(OCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
Show InChI InChI=1S/C31H34N2O4/c1-22(34)32-16-14-26-8-3-6-24-10-12-28(20-30(24)26)36-18-5-19-37-29-13-11-25-7-4-9-27(31(25)21-29)15-17-33-23(2)35/h3-4,6-13,20-21H,5,14-19H2,1-2H3,(H,32,34)(H,33,35)
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0.5n/an/an/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 HEK 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


(Homo sapiens (Human))
BDBM50086001
PNG
(CHEMBL274438 | N-[2-(11-Methoxy-6,7-dihydro-5H-ben...)
Show SMILES CCCC(=O)NCCc1c2-c3ccccc3CCCn2c2ccc(OC)cc12
Show InChI InChI=1S/C24H28N2O2/c1-3-7-23(27)25-14-13-20-21-16-18(28-2)11-12-22(21)26-15-6-9-17-8-4-5-10-19(17)24(20)26/h4-5,8,10-12,16H,3,6-7,9,13-15H2,1-2H3,(H,25,27)
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0.5n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in mouse NIH3T3 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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50419584
PNG
(CHEMBL1934062)
Show SMILES C[C@H]1CCCN1[C@H](CCCOc1ccccc1)c1ccc(cc1)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1/C33H42N2O/c1-27-10-8-24-35(27)33(13-9-25-36-32-11-4-2-5-12-32)31-20-18-30(19-21-31)29-16-14-28(15-17-29)26-34-22-6-3-7-23-34/h2,4-5,11-12,14-21,27,33H,3,6-10,13,22-26H2,1H3/t27-,33+/s2
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0.513n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells


Eur J Med Chem 48: 214-30 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.019
BindingDB Entry DOI: 10.7270/Q23X87XW
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50125757
PNG
(CHEMBL14453 | N,N'-(2,2'-(7,7'-(butane-1,4-diylbis...)
Show SMILES CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
Show InChI InChI=1S/C32H36N2O4/c1-23(35)33-17-15-27-9-5-7-25-11-13-29(21-31(25)27)37-19-3-4-20-38-30-14-12-26-8-6-10-28(32(26)22-30)16-18-34-24(2)36/h5-14,21-22H,3-4,15-20H2,1-2H3,(H,33,35)(H,34,36)
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0.600n/an/an/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 HEK 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


(Homo sapiens (Human))
BDBM50340325
PNG
(CHEMBL1760945 | N-(2-(6-Methoxy-1H-pyrrolo[2,3-b]p...)
Show SMILES COc1ccc2ccn(CCNC(C)=O)c2n1
Show InChI InChI=1S/C12H15N3O2/c1-9(16)13-6-8-15-7-5-10-3-4-11(17-2)14-12(10)15/h3-5,7H,6,8H2,1-2H3,(H,13,16)
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0.600n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Agonist activity at MT2 receptor (unknown origin) expressed in HEK293 cells by [35S]GTPgamma binding assay


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


(Homo sapiens (Human))
BDBM50149181
PNG
(CHEMBL334079 | Cyclopropanecarboxylic acid {3-[2-(...)
Show SMILES O=C(NCCCc1cccc2nc(CCCCc3ccccc3)oc12)C1CC1
Show InChI InChI=1S/C24H28N2O2/c27-24(20-15-16-20)25-17-7-12-19-11-6-13-21-23(19)28-22(26-21)14-5-4-10-18-8-2-1-3-9-18/h1-3,6,8-9,11,13,20H,4-5,7,10,12,14-17H2,(H,25,27)
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0.630n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human MT1 receptor expressed in CHO 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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50419598
PNG
(CHEMBL1934049)
Show SMILES C[C@H]1CCCN1Cc1ccc(cc1)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1/C24H32N2/c1-20-6-5-17-26(20)19-22-9-13-24(14-10-22)23-11-7-21(8-12-23)18-25-15-3-2-4-16-25/h7-14,20H,2-6,15-19H2,1H3/t20-/s2
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0.661n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells


Eur J Med Chem 48: 214-30 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.019
BindingDB Entry DOI: 10.7270/Q23X87XW
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50117899
PNG
(CHEMBL3612604)
Show SMILES CCC(=O)NCC1CCc2ccccc2N1C
Show InChI InChI=1/C14H20N2O/c1-3-14(17)15-10-12-9-8-11-6-4-5-7-13(11)16(12)2/h4-7,12H,3,8-10H2,1-2H3,(H,15,17)
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0.700n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino"Carlo Bo"

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins


J Med Chem 58: 7512-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01066
BindingDB Entry DOI: 10.7270/Q20R9R6D
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50263729
PNG
(CHEMBL4074273)
Show SMILES CC(=O)NCC1CN(c2ccccc2)c2ccccc2C1
Show InChI InChI=1/C18H20N2O/c1-14(21)19-12-15-11-16-7-5-6-10-18(16)20(13-15)17-8-3-2-4-9-17/h2-10,15H,11-13H2,1H3,(H,19,21)
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0.780n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method


J Med Chem 61: 3726-3737 (2018)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM85054
PNG
(1-[3-(5-Methoxy-1H-indol-3-yl)piperidino]ethanone ...)
Show SMILES COc1ccc2[nH]cc(C3CCCN(C3)C(C)=O)c2c1
Show InChI InChI=1/C16H20N2O2/c1-11(19)18-7-3-4-12(10-18)15-9-17-16-6-5-13(20-2)8-14(15)16/h5-6,8-9,12,17H,3-4,7,10H2,1-2H3
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0.800n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in African green monkey COS7 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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50419595
PNG
(CHEMBL1934061)
Show SMILES COCCC[C@H](N1CCC[C@@H]1C)c1ccc(cc1)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1/C28H40N2O/c1-23-8-6-20-30(23)28(9-7-21-31-2)27-16-14-26(15-17-27)25-12-10-24(11-13-25)22-29-18-4-3-5-19-29/h10-17,23,28H,3-9,18-22H2,1-2H3/t23-,28-/s2
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0.871n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells


Eur J Med Chem 48: 214-30 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.019
BindingDB Entry DOI: 10.7270/Q23X87XW
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50412461
PNG
(CHEMBL457004)
Show SMILES CC1CC(C)CN(Cc2ccc(cc2)-c2ccc(CN3CCCCC3)cc2)C1
Show InChI InChI=1/C26H36N2/c1-21-16-22(2)18-28(17-21)20-24-8-12-26(13-9-24)25-10-6-23(7-11-25)19-27-14-4-3-5-15-27/h6-13,21-22H,3-5,14-20H2,1-2H3
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0.871n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells


Bioorg Med Chem 16: 9911-24 (2008)


Article DOI: 10.1016/j.bmc.2008.10.029
BindingDB Entry DOI: 10.7270/Q2FQ9XVP
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50096976
PNG
(CHEMBL3580908)
Show SMILES COc1ccc2[nH]cc(CCC(=O)NCC#C)c2c1
Show InChI InChI=1S/C15H16N2O2/c1-3-8-16-15(18)7-4-11-10-17-14-6-5-12(19-2)9-13(11)14/h1,5-6,9-10,17H,4,7-8H2,2H3,(H,16,18)
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1n/an/an/an/an/an/an/an/a



IQM-CSIC

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins


J Med Chem 58: 4998-5014 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00245
BindingDB Entry DOI: 10.7270/Q2JM2CDG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50263727
PNG
(CHEMBL4064626)
Show SMILES CCN1CC(CNC(C)=O)Cc2ccccc12
Show InChI InChI=1/C14H20N2O/c1-3-16-10-12(9-15-11(2)17)8-13-6-4-5-7-14(13)16/h4-7,12H,3,8-10H2,1-2H3,(H,15,17)
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1n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method


J Med Chem 61: 3726-3737 (2018)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50263731
PNG
(CHEMBL4084568)
Show SMILES CC(=O)NCC1CN(Cc2ccccc2)c2ccccc2C1
Show InChI InChI=1/C19H22N2O/c1-15(22)20-12-17-11-18-9-5-6-10-19(18)21(14-17)13-16-7-3-2-4-8-16/h2-10,17H,11-14H2,1H3,(H,20,22)
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1n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method


J Med Chem 61: 3726-3737 (2018)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50412467
PNG
(CHEMBL378178)
Show SMILES C(Cc1ccc(cc1)-c1ccc(CCN2CCCCC2)cc1)N1CCCCC1
Show InChI InChI=1S/C26H36N2/c1-3-17-27(18-4-1)21-15-23-7-11-25(12-8-23)26-13-9-24(10-14-26)16-22-28-19-5-2-6-20-28/h7-14H,1-6,15-22H2
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1.17n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells


Bioorg Med Chem 16: 9911-24 (2008)


Article DOI: 10.1016/j.bmc.2008.10.029
BindingDB Entry DOI: 10.7270/Q2FQ9XVP
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50412447
PNG
(CHEMBL380101)
Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C24H32N2/c1-3-15-25(16-4-1)19-21-7-11-23(12-8-21)24-13-9-22(10-14-24)20-26-17-5-2-6-18-26/h7-14H,1-6,15-20H2
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1.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane


Bioorg Med Chem 16: 9911-24 (2008)


Article DOI: 10.1016/j.bmc.2008.10.029
BindingDB Entry DOI: 10.7270/Q2FQ9XVP
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50011356
PNG
(CHEMBL3260984)
Show SMILES CCCCCCOc1ccc2OCCC(CCNC(C)=O)c2c1
Show InChI InChI=1/C19H29NO3/c1-3-4-5-6-12-22-17-7-8-19-18(14-17)16(10-13-23-19)9-11-20-15(2)21/h7-8,14,16H,3-6,9-13H2,1-2H3,(H,20,21)
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1.20n/an/an/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 HEK 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


(Homo sapiens (Human))
BDBM50011353
PNG
(CHEMBL3260987)
Show SMILES CN(CCNC(C)=O)c1cccc(OCCCCc2ccccc2)c1
Show InChI InChI=1S/C21H28N2O2/c1-18(24)22-14-15-23(2)20-12-8-13-21(17-20)25-16-7-6-11-19-9-4-3-5-10-19/h3-5,8-10,12-13,17H,6-7,11,14-16H2,1-2H3,(H,22,24)
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1.20n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Agonist activity at MT1 receptor (unknown origin) expressed in mouse NIH3T3 cells assessed as inhibition of forskolin-induced 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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50419582
PNG
(CHEMBL1934064)
Show SMILES COc1ccc(OCCC[C@@H](N2CCC[C@@H]2C)c2ccc(cc2)-c2ccc(CN3CCCCC3)cc2)cc1
Show InChI InChI=1/C34H44N2O2/c1-27-8-6-24-36(27)34(9-7-25-38-33-20-18-32(37-2)19-21-33)31-16-14-30(15-17-31)29-12-10-28(11-13-29)26-35-22-4-3-5-23-35/h10-21,27,34H,3-9,22-26H2,1-2H3/t27-,34+/s2
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1.26n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells


Eur J Med Chem 48: 214-30 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.019
BindingDB Entry DOI: 10.7270/Q23X87XW
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50419588
PNG
(CHEMBL1934057)
Show SMILES CCCC[C@H](N1CCC[C@@H]1C)c1ccc(cc1)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1/C28H40N2/c1-3-4-10-28(30-21-8-9-23(30)2)27-17-15-26(16-18-27)25-13-11-24(12-14-25)22-29-19-6-5-7-20-29/h11-18,23,28H,3-10,19-22H2,1-2H3/t23-,28-/s2
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1.26n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells


Eur J Med Chem 48: 214-30 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.019
BindingDB Entry DOI: 10.7270/Q23X87XW
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50419597
PNG
(CHEMBL1934053)
Show SMILES CCCCC(N1CCCCC1)c1ccc(cc1)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1/C28H40N2/c1-2-3-10-28(30-21-8-5-9-22-30)27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-29-19-6-4-7-20-29/h11-18,28H,2-10,19-23H2,1H3
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1.29n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells


Eur J Med Chem 48: 214-30 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.019
BindingDB Entry DOI: 10.7270/Q23X87XW
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50011338
PNG
(CHEMBL3260979)
Show SMILES COc1cc2c(CCNC(C)=O)c(C)[nH]c2cc1Cl
Show InChI InChI=1S/C14H17ClN2O2/c1-8-10(4-5-16-9(2)18)11-6-14(19-3)12(15)7-13(11)17-8/h6-7,17H,4-5H2,1-3H3,(H,16,18)
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1.30n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in African green monkey COS7 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


(Homo sapiens (Human))
BDBM50011349
PNG
(CHEMBL189449)
Show SMILES COc1ccc2Cc3ccccc3CC(CNC(C)=O)c2c1
Show InChI InChI=1/C19H21NO2/c1-13(21)20-12-17-10-15-6-4-3-5-14(15)9-16-7-8-18(22-2)11-19(16)17/h3-8,11,17H,9-10,12H2,1-2H3,(H,20,21)
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1.30n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Antagonist activity at MT2 receptor (unknown origin) expressed in mouse NIH3T3 cells by [35S]GTPgammaS binding assay


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


(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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1.30n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from 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
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50412471
PNG
(CHEMBL457006)
Show SMILES CN(C)Cc1ccc(cc1)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C21H28N2/c1-22(2)16-18-6-10-20(11-7-18)21-12-8-19(9-13-21)17-23-14-4-3-5-15-23/h6-13H,3-5,14-17H2,1-2H3
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1.32n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane


Bioorg Med Chem 16: 9911-24 (2008)


Article DOI: 10.1016/j.bmc.2008.10.029
BindingDB Entry DOI: 10.7270/Q2FQ9XVP
More data for this
Ligand-Target Pair
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