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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50042482   
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))
BDBM50426656
PNG
(CHEMBL2326200)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1C#Cc1cccc(OC)c1
Show InChI InChI=1S/C22H25NO3/c1-4-22(24)23-14-6-8-19-16-21(26-3)13-12-18(19)11-10-17-7-5-9-20(15-17)25-2/h5,7,9,12-13,15-16H,4,6,8,14H2,1-3H3,(H,23,24)
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0.0730n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]melatonin from human MT2 receptor expressed in CHO cells after 60 mins by microbeta scintillation method


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50426657
PNG
(CHEMBL2326199)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1OCc1cccc(OC)c1
Show InChI InChI=1S/C21H27NO4/c1-4-21(23)22-12-6-8-17-14-19(25-3)10-11-20(17)26-15-16-7-5-9-18(13-16)24-2/h5,7,9-11,13-14H,4,6,8,12,15H2,1-3H3,(H,22,23)
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0.291n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]melatonin from human MT2 receptor expressed in CHO cells after 60 mins by microbeta scintillation method


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
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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0.296n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]melatonin from human MT1 receptor expressed in CHO cells after 60 mins by microbeta scintillation method


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50426653
PNG
(CHEMBL2326203)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1-c1cccc(OC)c1
Show InChI InChI=1S/C20H25NO3/c1-4-20(22)21-12-6-8-16-14-18(24-3)10-11-19(16)15-7-5-9-17(13-15)23-2/h5,7,9-11,13-14H,4,6,8,12H2,1-3H3,(H,21,22)
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0.339n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]melatonin from human MT2 receptor expressed in CHO cells after 60 mins by microbeta scintillation method


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
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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0.429n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]melatonin from human MT2 receptor expressed in CHO cells after 60 mins by microbeta scintillation method


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50426655
PNG
(CHEMBL2326201)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1CCc1cccc(OC)c1
Show InChI InChI=1S/C22H29NO3/c1-4-22(24)23-14-6-8-19-16-21(26-3)13-12-18(19)11-10-17-7-5-9-20(15-17)25-2/h5,7,9,12-13,15-16H,4,6,8,10-11,14H2,1-3H3,(H,23,24)
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0.550n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]melatonin from human MT2 receptor expressed in CHO cells after 60 mins by microbeta scintillation method


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50426654
PNG
(CHEMBL2326202)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1Cc1cccc(OC)c1
Show InChI InChI=1S/C21H27NO3/c1-4-21(23)22-12-6-8-17-15-20(25-3)11-10-18(17)13-16-7-5-9-19(14-16)24-2/h5,7,9-11,14-15H,4,6,8,12-13H2,1-3H3,(H,22,23)
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3.40n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]melatonin from human MT2 receptor expressed in CHO cells after 60 mins by microbeta scintillation method


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50426655
PNG
(CHEMBL2326201)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1CCc1cccc(OC)c1
Show InChI InChI=1S/C22H29NO3/c1-4-22(24)23-14-6-8-19-16-21(26-3)13-12-18(19)11-10-17-7-5-9-20(15-17)25-2/h5,7,9,12-13,15-16H,4,6,8,10-11,14H2,1-3H3,(H,23,24)
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22n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]melatonin from human MT1 receptor expressed in CHO cells after 60 mins by microbeta scintillation method


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50426653
PNG
(CHEMBL2326203)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1-c1cccc(OC)c1
Show InChI InChI=1S/C20H25NO3/c1-4-20(22)21-12-6-8-16-14-18(24-3)10-11-19(16)15-7-5-9-17(13-15)23-2/h5,7,9-11,13-14H,4,6,8,12H2,1-3H3,(H,21,22)
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33n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]melatonin from human MT1 receptor expressed in CHO cells after 60 mins by microbeta scintillation method


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50426656
PNG
(CHEMBL2326200)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1C#Cc1cccc(OC)c1
Show InChI InChI=1S/C22H25NO3/c1-4-22(24)23-14-6-8-19-16-21(26-3)13-12-18(19)11-10-17-7-5-9-20(15-17)25-2/h5,7,9,12-13,15-16H,4,6,8,14H2,1-3H3,(H,23,24)
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38n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]melatonin from human MT1 receptor expressed in CHO cells after 60 mins by microbeta scintillation method


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50426654
PNG
(CHEMBL2326202)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1Cc1cccc(OC)c1
Show InChI InChI=1S/C21H27NO3/c1-4-21(23)22-12-6-8-17-15-20(25-3)11-10-18(17)13-16-7-5-9-19(14-16)24-2/h5,7,9-11,14-15H,4,6,8,12-13H2,1-3H3,(H,22,23)
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40n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]melatonin from human MT1 receptor expressed in CHO cells after 60 mins by microbeta scintillation method


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50426657
PNG
(CHEMBL2326199)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1OCc1cccc(OC)c1
Show InChI InChI=1S/C21H27NO4/c1-4-21(23)22-12-6-8-17-14-19(25-3)10-11-20(17)26-15-16-7-5-9-18(13-16)24-2/h5,7,9-11,13-14H,4,6,8,12,15H2,1-3H3,(H,22,23)
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121n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]melatonin from human MT1 receptor expressed in CHO cells after 60 mins by microbeta scintillation method


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50426656
PNG
(CHEMBL2326200)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1C#Cc1cccc(OC)c1
Show InChI InChI=1S/C22H25NO3/c1-4-22(24)23-14-6-8-19-16-21(26-3)13-12-18(19)11-10-17-7-5-9-20(15-17)25-2/h5,7,9,12-13,15-16H,4,6,8,14H2,1-3H3,(H,23,24)
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n/an/an/an/a 8.40n/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Agonist activity at human MT1 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured...


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50426655
PNG
(CHEMBL2326201)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1CCc1cccc(OC)c1
Show InChI InChI=1S/C22H29NO3/c1-4-22(24)23-14-6-8-19-16-21(26-3)13-12-18(19)11-10-17-7-5-9-20(15-17)25-2/h5,7,9,12-13,15-16H,4,6,8,10-11,14H2,1-3H3,(H,23,24)
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n/an/an/an/a 16n/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Agonist activity at human MT1 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured...


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50426654
PNG
(CHEMBL2326202)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1Cc1cccc(OC)c1
Show InChI InChI=1S/C21H27NO3/c1-4-21(23)22-12-6-8-17-15-20(25-3)11-10-18(17)13-16-7-5-9-19(14-16)24-2/h5,7,9-11,14-15H,4,6,8,12-13H2,1-3H3,(H,22,23)
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n/an/an/an/a 42n/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Agonist activity at human MT1 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured...


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50426653
PNG
(CHEMBL2326203)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1-c1cccc(OC)c1
Show InChI InChI=1S/C20H25NO3/c1-4-20(22)21-12-6-8-16-14-18(24-3)10-11-19(16)15-7-5-9-17(13-15)23-2/h5,7,9-11,13-14H,4,6,8,12H2,1-3H3,(H,21,22)
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n/an/an/an/a 2.90n/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Agonist activity at human MT1 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured...


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50426657
PNG
(CHEMBL2326199)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1OCc1cccc(OC)c1
Show InChI InChI=1S/C21H27NO4/c1-4-21(23)22-12-6-8-17-14-19(25-3)10-11-20(17)26-15-16-7-5-9-18(13-16)24-2/h5,7,9-11,13-14H,4,6,8,12,15H2,1-3H3,(H,22,23)
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n/an/an/an/a 9n/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Agonist activity at human MT1 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured...


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50426656
PNG
(CHEMBL2326200)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1C#Cc1cccc(OC)c1
Show InChI InChI=1S/C22H25NO3/c1-4-22(24)23-14-6-8-19-16-21(26-3)13-12-18(19)11-10-17-7-5-9-20(15-17)25-2/h5,7,9,12-13,15-16H,4,6,8,14H2,1-3H3,(H,23,24)
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n/an/an/an/a 0.110n/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Agonist activity at human MT2 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured...


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50426655
PNG
(CHEMBL2326201)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1CCc1cccc(OC)c1
Show InChI InChI=1S/C22H29NO3/c1-4-22(24)23-14-6-8-19-16-21(26-3)13-12-18(19)11-10-17-7-5-9-20(15-17)25-2/h5,7,9,12-13,15-16H,4,6,8,10-11,14H2,1-3H3,(H,23,24)
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n/an/an/an/a 0.0240n/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Agonist activity at human MT2 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured...


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50426654
PNG
(CHEMBL2326202)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1Cc1cccc(OC)c1
Show InChI InChI=1S/C21H27NO3/c1-4-21(23)22-12-6-8-17-15-20(25-3)11-10-18(17)13-16-7-5-9-19(14-16)24-2/h5,7,9-11,14-15H,4,6,8,12-13H2,1-3H3,(H,22,23)
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n/an/an/an/a 0.240n/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Agonist activity at human MT2 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured...


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50426653
PNG
(CHEMBL2326203)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1-c1cccc(OC)c1
Show InChI InChI=1S/C20H25NO3/c1-4-20(22)21-12-6-8-16-14-18(24-3)10-11-19(16)15-7-5-9-17(13-15)23-2/h5,7,9-11,13-14H,4,6,8,12H2,1-3H3,(H,21,22)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.200n/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Agonist activity at human MT2 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured...


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50426657
PNG
(CHEMBL2326199)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1OCc1cccc(OC)c1
Show InChI InChI=1S/C21H27NO4/c1-4-21(23)22-12-6-8-17-14-19(25-3)10-11-20(17)26-15-16-7-5-9-18(13-16)24-2/h5,7,9-11,13-14H,4,6,8,12,15H2,1-3H3,(H,22,23)
PDB

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Similars

Article
PubMed
n/an/an/an/a 0.0500n/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Agonist activity at human MT2 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured...


Bioorg Med Chem 21: 547-52 (2012)


Article DOI: 10.1016/j.bmc.2012.10.060
BindingDB Entry DOI: 10.7270/Q29W0GTX
More data for this
Ligand-Target Pair