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Compile Data Set for Download or QSAR

Found 99 hits Enz. Inhib. hit(s) with Target = 'Melatonin' AND taxid = 9986   
Target
(Institution)
LigandTarget
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))
BDBM50118462
PNG
(2,2,2-Trifluoro-N-[2-(6-methoxy-2-phenyl-3H-inden-...)
Show SMILES COc1ccc2CC(=C(CCNC(=O)C(F)(F)F)c2c1)c1ccccc1
Show InChI InChI=1S/C20H18F3NO2/c1-26-15-8-7-14-11-17(13-5-3-2-4-6-13)16(18(14)12-15)9-10-24-19(25)20(21,22)23/h2-8,12H,9-11H2,1H3,(H,24,25)
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PubMed
0.00602n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118435
PNG
(2,2,2-Trifluoro-N-[2-(6-methoxy-indan-1-yl)-ethyl]...)
Show SMILES COc1ccc2CC[C@@H](CCNC(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C14H16F3NO2/c1-20-11-5-4-9-2-3-10(12(9)8-11)6-7-18-13(19)14(15,16)17/h4-5,8,10H,2-3,6-7H2,1H3,(H,18,19)/t10-/m0/s1
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PubMed
0.0123n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118446
PNG
(2,2,2-Trifluoro-N-[2-(6-methoxy-indan-1-yl)-ethyl]...)
Show SMILES COc1ccc2CCC(CCNC(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C14H16F3NO2/c1-20-11-5-4-9-2-3-10(12(9)8-11)6-7-18-13(19)14(15,16)17/h4-5,8,10H,2-3,6-7H2,1H3,(H,18,19)
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PubMed
0.0225n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118456
PNG
(CHEMBL334645 | N-[2-(6-Methoxy-3H-inden-1-yl)-ethy...)
Show SMILES CCC(=O)NCCC1=CCc2ccc(OC)cc12
Show InChI InChI=1S/C15H19NO2/c1-3-15(17)16-9-8-12-5-4-11-6-7-13(18-2)10-14(11)12/h5-7,10H,3-4,8-9H2,1-2H3,(H,16,17)
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PubMed
0.0231n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118453
PNG
((S) N-[2-(6-Methoxy-indan-1-yl)-ethyl]-butyramide ...)
Show SMILES CCCC(=O)NCC[C@@H]1CCc2ccc(OC)cc12
Show InChI InChI=1S/C16H23NO2/c1-3-4-16(18)17-10-9-13-6-5-12-7-8-14(19-2)11-15(12)13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,17,18)/t13-/m0/s1
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PubMed
0.0321n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118440
PNG
(2,2,2-Trifluoro-N-[2-(6-methoxy-3H-inden-1-yl)-eth...)
Show SMILES COc1ccc2CC=C(CCNC(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C14H14F3NO2/c1-20-11-5-4-9-2-3-10(12(9)8-11)6-7-18-13(19)14(15,16)17/h3-5,8H,2,6-7H2,1H3,(H,18,19)
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PubMed
0.0408n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118430
PNG
((S) N-[2-(6-Methoxy-indan-1-yl)-ethyl]-propionamid...)
Show SMILES CCC(=O)NCC[C@@H]1CCc2ccc(OC)cc12
Show InChI InChI=1S/C15H21NO2/c1-3-15(17)16-9-8-12-5-4-11-6-7-13(18-2)10-14(11)12/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1
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PubMed
0.0410n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118463
PNG
(2,2,2-Trifluoro-N-[2-(7-methoxy-1,2,3,4-tetrahydro...)
Show SMILES COc1ccc2CCCC(CCNC(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C15H18F3NO2/c1-21-12-6-5-10-3-2-4-11(13(10)9-12)7-8-19-14(20)15(16,17)18/h5-6,9,11H,2-4,7-8H2,1H3,(H,19,20)
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PubMed
0.0469n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118450
PNG
(CHEMBL335437 | N-[2-(6-Methoxy-indan-1-yl)-ethyl]-...)
Show SMILES CCCC(=O)NCCC1CCc2ccc(OC)cc12
Show InChI InChI=1S/C16H23NO2/c1-3-4-16(18)17-10-9-13-6-5-12-7-8-14(19-2)11-15(12)13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,17,18)
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PubMed
0.0553n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
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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0.0600n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
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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0.0600n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118458
PNG
(CHEMBL337837 | N-[2-(6-Methoxy-indan-1-yl)-ethyl]-...)
Show SMILES CCC(=O)NCCC1CCc2ccc(OC)cc12
Show InChI InChI=1S/C15H21NO2/c1-3-15(17)16-9-8-12-5-4-11-6-7-13(18-2)10-14(11)12/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,16,17)
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PubMed
0.0728n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118460
PNG
((S) N-[2-(6-Methoxy-indan-1-yl)-ethyl]-acetamide |...)
Show SMILES COc1ccc2CC[C@@H](CCNC(C)=O)c2c1
Show InChI InChI=1S/C14H19NO2/c1-10(16)15-8-7-12-4-3-11-5-6-13(17-2)9-14(11)12/h5-6,9,12H,3-4,7-8H2,1-2H3,(H,15,16)/t12-/m0/s1
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PubMed
0.0733n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

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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PubMed
0.0823n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118436
PNG
(2,2,2-Trifluoro-N-[2-(6-methoxy-5-methyl-indan-1-y...)
Show SMILES COc1cc2C(CCNC(=O)C(F)(F)F)CCc2cc1C
Show InChI InChI=1S/C15H18F3NO2/c1-9-7-11-4-3-10(12(11)8-13(9)21-2)5-6-19-14(20)15(16,17)18/h7-8,10H,3-6H2,1-2H3,(H,19,20)
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PubMed
0.0984n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118447
PNG
(CHEMBL134878 | N-[2-(6-Ethoxy-indan-1-yl)-ethyl]-p...)
Show SMILES CCOc1ccc2CCC(CCNC(=O)CC)c2c1
Show InChI InChI=1S/C16H23NO2/c1-3-16(18)17-10-9-13-6-5-12-7-8-14(19-4-2)11-15(12)13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,17,18)
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PubMed
0.100n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118441
PNG
(CHEMBL134171 | N-[2-(6-Methoxy-indan-1-yl)-ethyl]-...)
Show SMILES COc1ccc2CCC(CCNC(C)=O)c2c1
Show InChI InChI=1S/C14H19NO2/c1-10(16)15-8-7-12-4-3-11-5-6-13(17-2)9-14(11)12/h5-6,9,12H,3-4,7-8H2,1-2H3,(H,15,16)
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0.131n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/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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0.140n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

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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Article
PubMed
0.140n/an/an/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Displacement of [125L]iodomelatonin from human MT1 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118438
PNG
((E) N-[2-(6-Methoxy-indan-1-ylidene)-ethyl]-propio...)
Show SMILES CCC(=O)NC\C=C1/CCc2ccc(OC)cc12
Show InChI InChI=1S/C15H19NO2/c1-3-15(17)16-9-8-12-5-4-11-6-7-13(18-2)10-14(11)12/h6-8,10H,3-5,9H2,1-2H3,(H,16,17)/b12-8+
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PubMed
0.208n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118445
PNG
(CHEMBL134832 | N-[2-(6-Methoxy-indan-1-yl)-ethyl]-...)
Show SMILES COc1ccc2CCC(CCNC(=O)C(C)C)c2c1
Show InChI InChI=1S/C16H23NO2/c1-11(2)16(18)17-9-8-13-5-4-12-6-7-14(19-3)10-15(12)13/h6-7,10-11,13H,4-5,8-9H2,1-3H3,(H,17,18)
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PubMed
0.25n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
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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0.270n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
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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0.300n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
BDBM50045843
PNG
(8-M-PDOT | CHEMBL99377 | N-(8-Methoxy-1,2,3,4-tetr...)
Show SMILES CCC(=O)NC1CCc2cccc(OC)c2C1
Show InChI InChI=1S/C14H19NO2/c1-3-14(16)15-11-8-7-10-5-4-6-13(17-2)12(10)9-11/h4-6,11H,3,7-9H2,1-2H3,(H,15,16)
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0.350n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
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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0.370n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

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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PubMed
0.410n/an/an/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118452
PNG
(CHEMBL134933 | N-[2-(6-Propoxy-indan-1-yl)-ethyl]-...)
Show SMILES CCCOc1ccc2CCC(CCNC(=O)CC)c2c1
Show InChI InChI=1S/C17H25NO2/c1-3-11-20-15-8-7-13-5-6-14(16(13)12-15)9-10-18-17(19)4-2/h7-8,12,14H,3-6,9-11H2,1-2H3,(H,18,19)
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0.425n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
BDBM85060
PNG
(4-P-CADOT)
Show SMILES CC(=O)NC1(Cl)CC(c2ccccc2)c2ccccc2C1
Show InChI InChI=1S/C18H18ClNO/c1-13(21)20-18(19)11-15-9-5-6-10-16(15)17(12-18)14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3,(H,20,21)
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0.5n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118444
PNG
(2,2,2-Trifluoro-N-[3-(6-methoxy-indan-1-yl)-propyl...)
Show SMILES COc1ccc2CCC(CCCNC(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C15H18F3NO2/c1-21-12-7-6-11-5-4-10(13(11)9-12)3-2-8-19-14(20)15(16,17)18/h6-7,9-10H,2-5,8H2,1H3,(H,19,20)
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0.526n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
BDBM85063
PNG
(Melatonin,6-Cl)
Show SMILES CC(=O)NCCc1c[nH]c2cc(Cl)ccc12
Show InChI InChI=1S/C12H13ClN2O/c1-8(16)14-5-4-9-7-15-12-6-10(13)2-3-11(9)12/h2-3,6-7,15H,4-5H2,1H3,(H,14,16)
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0.830n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
BDBM85055
PNG
(CAS_73-31-4 | Melatonin,6,7 di-cl-2-Me)
Show SMILES CC(=O)NCCc1c(C)[nH]c2c(Cl)c(Cl)ccc12
Show InChI InChI=1S/C13H14Cl2N2O/c1-7-9(5-6-16-8(2)18)10-3-4-11(14)12(15)13(10)17-7/h3-4,17H,5-6H2,1-2H3,(H,16,18)
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0.870n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118437
PNG
((Z) N-[2-(6-Methoxy-indan-1-ylidene)-ethyl]-propio...)
Show SMILES CCC(=O)NC\C=C1\CCc2ccc(OC)cc12
Show InChI InChI=1S/C15H19NO2/c1-3-15(17)16-9-8-12-5-4-11-6-7-13(18-2)10-14(11)12/h6-8,10H,3-5,9H2,1-2H3,(H,16,17)/b12-8-
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0.927n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
BDBM85061
PNG
(CAS_73-31-4 | Melatonin,6-Cl-2-Me)
Show SMILES CC(=O)NCCc1c(C)[nH]c2cc(Cl)ccc12
Show InChI InChI=1S/C13H15ClN2O/c1-8-11(5-6-15-9(2)17)12-4-3-10(14)7-13(12)16-8/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
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1n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118459
PNG
(CHEMBL135366 | Pentanoic acid [2-(6-methoxy-indan-...)
Show SMILES CCCCC(=O)NCCC1CCc2ccc(OC)cc12
Show InChI InChI=1S/C17H25NO2/c1-3-4-5-17(19)18-11-10-14-7-6-13-8-9-15(20-2)12-16(13)14/h8-9,12,14H,3-7,10-11H2,1-2H3,(H,18,19)
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1.30n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118439
PNG
(CHEMBL134875 | N-[2-(6-Isopropoxy-indan-1-yl)-ethy...)
Show SMILES CCC(=O)NCCC1CCc2ccc(OC(C)C)cc12
Show InChI InChI=1S/C17H25NO2/c1-4-17(19)18-10-9-14-6-5-13-7-8-15(11-16(13)14)20-12(2)3/h7-8,11-12,14H,4-6,9-10H2,1-3H3,(H,18,19)
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1.5n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118451
PNG
(2,2,2-Trifluoro-N-[2-(6-methoxy-2-phenyl-indan-1-y...)
Show SMILES COc1ccc2CC(C(CCNC(=O)C(F)(F)F)c2c1)c1ccccc1
Show InChI InChI=1S/C20H20F3NO2/c1-26-15-8-7-14-11-17(13-5-3-2-4-6-13)16(18(14)12-15)9-10-24-19(25)20(21,22)23/h2-8,12,16-17H,9-11H2,1H3,(H,24,25)
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1.60n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
BDBM85058
PNG
(4-P-ADOT | 4-phenyl-2-acetamidotetraline)
Show SMILES CC(=O)NC1CC(c2ccccc2)c2ccccc2C1
Show InChI InChI=1S/C18H19NO/c1-13(20)19-16-11-15-9-5-6-10-17(15)18(12-16)14-7-3-2-4-8-14/h2-10,16,18H,11-12H2,1H3,(H,19,20)
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1.60n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118434
PNG
(2,2,2-Trifluoro-N-[2-(3-methoxy-6,7,8,9-tetrahydro...)
Show SMILES COc1ccc2CCCCC(CCNC(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C16H20F3NO2/c1-22-13-7-6-11-4-2-3-5-12(14(11)10-13)8-9-20-15(21)16(17,18)19/h6-7,10,12H,2-5,8-9H2,1H3,(H,20,21)
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1.70n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
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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2.5n/an/an/an/an/an/an/an/a



Rowett Research Institute

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
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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2.90n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
BDBM85053
PNG
(1-[2-(5-Methoxy-1H-indol-3-yl)ethyl]pyrrolidin-2-o...)
Show SMILES COc1ccc2[nH]cc(CCN3CCCC3=O)c2c1
Show InChI InChI=1S/C15H18N2O2/c1-19-12-4-5-14-13(9-12)11(10-16-14)6-8-17-7-2-3-15(17)18/h4-5,9-10,16H,2-3,6-8H2,1H3
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3.20n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
BDBM85056
PNG
(8-M-CADOT)
Show SMILES COc1cccc2CCC(Cl)(Cc12)NC(C)=O
Show InChI InChI=1S/C13H16ClNO2/c1-9(16)15-13(14)7-6-10-4-3-5-12(17-2)11(10)8-13/h3-5H,6-8H2,1-2H3,(H,15,16)
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3.30n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
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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3.5n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
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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3.5n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
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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4n/an/an/an/an/an/an/an/a



Rowett Research Institute

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118457
PNG
(CHEMBL339840 | N-[2-(5,6-Dimethoxy-indan-1-yl)-eth...)
Show SMILES COc1cc2CCC(CCNC(C)=O)c2cc1OC
Show InChI InChI=1S/C15H21NO3/c1-10(17)16-7-6-11-4-5-12-8-14(18-2)15(19-3)9-13(11)12/h8-9,11H,4-7H2,1-3H3,(H,16,17)
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4.10n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
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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6.30n/an/an/an/an/an/an/an/a



Rowett Research Institute

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118432
PNG
((R) 2,2,2-Trifluoro-N-[2-(6-methoxy-indan-1-yl)-et...)
Show SMILES COc1ccc2CC[C@H](CCNC(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C14H16F3NO2/c1-20-11-5-4-9-2-3-10(12(9)8-11)6-7-18-13(19)14(15,16)17/h4-5,8,10H,2-3,6-7H2,1H3,(H,18,19)/t10-/m1/s1
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6.40n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50118454
PNG
(CHEMBL135305 | N-[2-(2-Benzyl-6-methoxy-3H-inden-1...)
Show SMILES COc1ccc2CC(Cc3ccccc3)=C(CCNC(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C21H20F3NO2/c1-27-17-8-7-15-12-16(11-14-5-3-2-4-6-14)18(19(15)13-17)9-10-25-20(26)21(22,23)24/h2-8,13H,9-12H2,1H3,(H,25,26)
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6.80n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)

More data for this
Ligand-Target Pair
Melatonin


(RABBIT)
BDBM82509
PNG
(Melatonin,6-Hydroxy | melatonin, 6-Hydroxy)
Show SMILES COc1cc2c(CCNC(C)=O)c[nH]c2cc1O
Show InChI InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)
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6.90n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)

More data for this
Ligand-Target Pair
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