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Compile Data Set for Download or QSAR

Found 124 hits with Last Name = 'jockers' and Initial = 'r'   
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 type 1B


(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 type 1B


(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 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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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 type 1B


(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 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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0.174n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI: 10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50011344
PNG
(CHEMBL3260982)
Show SMILES CCOC(=O)c1[nH]c2ccc(OC)c3CC[C@H](CNC(C)=O)c1c23 |r|
Show InChI InChI=1S/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-/m1/s1
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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 type 1B


(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 type 1B


(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 type 1B


(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 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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0.275n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI: 10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50011344
PNG
(CHEMBL3260982)
Show SMILES CCOC(=O)c1[nH]c2ccc(OC)c3CC[C@H](CNC(C)=O)c1c23 |r|
Show InChI InChI=1S/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-/m1/s1
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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 type 1B


(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 type 1A


(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 type 1B


(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
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM29525
PNG
(3H-GR113808 | CHEMBL518682 | GR 113808 | [3H] GR 1...)
Show SMILES Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12
Show InChI InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



Universit£ Paris-Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells


J Med Chem 50: 4482-92 (2007)


Article DOI: 10.1021/jm070552t
BindingDB Entry DOI: 10.7270/Q2251K0C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM29525
PNG
(3H-GR113808 | CHEMBL518682 | GR 113808 | [3H] GR 1...)
Show SMILES Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12
Show InChI InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



Universit£ Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity to Rluc fused 5HT4 receptor expressed in CHO cells


J Med Chem 50: 4482-92 (2007)


Article DOI: 10.1021/jm070552t
BindingDB Entry DOI: 10.7270/Q2251K0C
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(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 type 1A


(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 type 1A


(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
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50598933
PNG
(CHEMBL5174929)
Show SMILES COc1ccc2n(Cc3cc(OC)c(OC)cc3[N+]([O-])=O)cc(CCNC(C)=O)c2c1
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0.692n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI: 10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM29525
PNG
(3H-GR113808 | CHEMBL518682 | GR 113808 | [3H] GR 1...)
Show SMILES Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12
Show InChI InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3
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0.700n/an/an/an/an/an/an/an/a



Universit£ Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity to YFP fused 5HT4 receptor expressed in CHO cells


J Med Chem 50: 4482-92 (2007)


Article DOI: 10.1021/jm070552t
BindingDB Entry DOI: 10.7270/Q2251K0C
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(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=1S/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
Melatonin receptor type 1A


(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
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50011356
PNG
(CHEMBL3260984)
Show SMILES CCCCCCOc1ccc2OCCC(CCNC(C)=O)c2c1
Show InChI InChI=1S/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 type 1B


(Homo sapiens (Human))
BDBM50011349
PNG
(CHEMBL189449)
Show SMILES COc1ccc2Cc3ccccc3CC(CNC(C)=O)c2c1
Show InChI InChI=1S/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 type 1A


(Homo sapiens (Human))
BDBM50598933
PNG
(CHEMBL5174929)
Show SMILES COc1ccc2n(Cc3cc(OC)c(OC)cc3[N+]([O-])=O)cc(CCNC(C)=O)c2c1
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1.30n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI: 10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(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 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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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
Melatonin receptor type 1A


(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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1.40n/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 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 type 1B


(Homo sapiens (Human))
BDBM50240440
PNG
(4-P-PDOT | CHEMBL285718 | N-(4-Phenyl-1,2,3,4-tetr...)
Show SMILES CCC(=O)NC1CC(c2ccccc2)c2ccccc2C1
Show InChI InChI=1S/C19H21NO/c1-2-19(21)20-16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,2,12-13H2,1H3,(H,20,21)
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1.5n/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 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 type 1A


(Homo sapiens (Human))
BDBM50598931
PNG
(CHEMBL5209359)
Show SMILES CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
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1.80n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI: 10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50598930
PNG
(CHEMBL5173623)
Show SMILES COc1ccc2n(cc(CCNC(C)=O)c2c1)C(=O)OCc1ccccc1[N+]([O-])=O
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2n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI: 10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50598931
PNG
(CHEMBL5209359)
Show SMILES CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
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2.20n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI: 10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(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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2.20n/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 type 1A


(Homo sapiens (Human))
BDBM50598930
PNG
(CHEMBL5173623)
Show SMILES COc1ccc2n(cc(CCNC(C)=O)c2c1)C(=O)OCc1ccccc1[N+]([O-])=O
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2.30n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI: 10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(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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3.10n/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
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50011356
PNG
(CHEMBL3260984)
Show SMILES CCCCCCOc1ccc2OCCC(CCNC(C)=O)c2c1
Show InChI InChI=1S/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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3.40n/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
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM29526
PNG
(2-Piperidinoethyl 4-amino-5-chloro-2-methoxybenzoa...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
Show InChI InChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3
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3.5n/an/an/an/an/an/an/an/a



Universit£ Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity to YFP fused 5HT4 receptor expressed in CHO cells


J Med Chem 50: 4482-92 (2007)


Article DOI: 10.1021/jm070552t
BindingDB Entry DOI: 10.7270/Q2251K0C
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM82556
PNG
(melatonin, 6-Methoxy)
Show SMILES COc1cc2[nH]cc(CCNC(C)=O)c2cc1OC
Show InChI InChI=1S/C14H18N2O3/c1-9(17)15-5-4-10-8-16-12-7-14(19-3)13(18-2)6-11(10)12/h6-8,16H,4-5H2,1-3H3,(H,15,17)
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3.5n/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 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 type 1A


(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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3.90n/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
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50011354
PNG
(CHEMBL3260985)
Show SMILES CC(=O)NCCc1c[nH]c2ccc(OCCCc3ccccc3)cc12
Show InChI InChI=1S/C21H24N2O2/c1-16(24)22-12-11-18-15-23-21-10-9-19(14-20(18)21)25-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10,14-15,23H,5,8,11-13H2,1H3,(H,22,24)
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3.90n/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
Melatonin receptor type 1A


(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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4.5n/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 MT1 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 type 1B


(Homo sapiens (Human))
BDBM50598931
PNG
(CHEMBL5209359)
Show SMILES CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc34)cc(=O)oc2c1
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4.60n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI: 10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM29526
PNG
(2-Piperidinoethyl 4-amino-5-chloro-2-methoxybenzoa...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
Show InChI InChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3
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5n/an/an/an/an/an/an/an/a



Universit£ Paris-Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells


J Med Chem 50: 4482-92 (2007)


Article DOI: 10.1021/jm070552t
BindingDB Entry DOI: 10.7270/Q2251K0C
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50011351
PNG
(CHEMBL1097525)
Show SMILES CC(=O)NCCc1cccc2ccc(cc12)-c1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C28H28N2O2/c1-19(31)29-15-13-23-7-3-5-21-9-11-25(17-27(21)23)26-12-10-22-6-4-8-24(28(22)18-26)14-16-30-20(2)32/h3-12,17-18H,13-16H2,1-2H3,(H,29,31)(H,30,32)
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5.20n/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
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM29526
PNG
(2-Piperidinoethyl 4-amino-5-chloro-2-methoxybenzoa...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
Show InChI InChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3
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5.70n/an/an/an/an/an/an/an/a



Universit£ Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity to Rluc fused 5HT4 receptor expressed in CHO cells


J Med Chem 50: 4482-92 (2007)


Article DOI: 10.1021/jm070552t
BindingDB Entry DOI: 10.7270/Q2251K0C
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50598932
PNG
(CHEMBL5195595)
Show SMILES COc1ccc2n(cc(CCNC(C)=O)c2c1)C(=O)OCc1cc(OC)c(OC)cc1[N+]([O-])=O
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6.90n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI: 10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50219133
PNG
(2-[4-({5-[(1-{2-[(4-amino-5-chloro-2-methoxyphenyl...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CC1)NC(=O)CCCCCNC(=O)C1CCN(CCOC(=O)c2cc(Cl)c(N)cc2OC)CC1
Show InChI InChI=1S/C37H52Cl2N6O8/c1-50-32-22-30(40)28(38)20-26(32)36(48)52-18-16-44-12-7-24(8-13-44)35(47)42-11-5-3-4-6-34(46)43-25-9-14-45(15-10-25)17-19-53-37(49)27-21-29(39)31(41)23-33(27)51-2/h20-25H,3-19,40-41H2,1-2H3,(H,42,47)(H,43,46)
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7n/an/an/an/an/an/an/an/a



Universit£ Paris-Sud

Curated by ChEMBL


Assay Description
Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells


J Med Chem 50: 4482-92 (2007)


Article DOI: 10.1021/jm070552t
BindingDB Entry DOI: 10.7270/Q2251K0C
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50598932
PNG
(CHEMBL5195595)
Show SMILES COc1ccc2n(cc(CCNC(C)=O)c2c1)C(=O)OCc1cc(OC)c(OC)cc1[N+]([O-])=O
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7.80n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00717
BindingDB Entry DOI: 10.7270/Q2Z323P9
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50011355
PNG
(CHEMBL3260986)
Show SMILES CC(=O)NCCc1c[nH]c2ccc(OCCCOc3ccccc3)cc12
Show InChI InChI=1S/C21H24N2O3/c1-16(24)22-11-10-17-15-23-21-9-8-19(14-20(17)21)26-13-5-12-25-18-6-3-2-4-7-18/h2-4,6-9,14-15,23H,5,10-13H2,1H3,(H,22,24)
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7.90n/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
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