Compile Data Set for Download or QSAR
Found 1383 Enz. Inhib. hit(s) with Target = 'Melatonin receptor type 1B'
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50315177(CHEMBL1091161 | N-(3-(2-(benzyloxy)-5-methoxypheny...)
Show SMILES CCC(=O)NCCCc1cc(OC)ccc1OCc1ccccc1
Show InChI InChI=1S/C20H25NO3/c1-3-20(22)21-13-7-10-17-14-18(23-2)11-12-19(17)24-15-16-8-5-4-6-9-16/h4-6,8-9,11-12,14H,3,7,10,13,15H2,1-2H3,(H,21,22)
Affinity DataKi:  0.000550nMAssay Description:Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50315171(CHEMBL1092646 | N-(3-(5-methoxy-2-(3-methoxybenzyl...)
Show SMILES COc1cccc(COc2ccc(OC)cc2CCCNC(C)=O)c1
Show InChI InChI=1S/C20H25NO4/c1-15(22)21-11-5-7-17-13-19(24-3)9-10-20(17)25-14-16-6-4-8-18(12-16)23-2/h4,6,8-10,12-13H,5,7,11,14H2,1-3H3,(H,21,22)
Affinity DataKi:  0.000690nMAssay Description:Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50315178(CHEMBL1088825 | N-(3-(2-(benzyloxy)-5-methoxypheny...)
Show SMILES CCCC(=O)NCCCc1cc(OC)ccc1OCc1ccccc1
Show InChI InChI=1S/C21H27NO3/c1-3-8-21(23)22-14-7-11-18-15-19(24-2)12-13-20(18)25-16-17-9-5-4-6-10-17/h4-6,9-10,12-13,15H,3,7-8,11,14,16H2,1-2H3,(H,22,23)
Affinity DataKi:  0.00103nMAssay Description:Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343590(CHEMBL1774531 | N-{2-[7-(1-Benzothien-3-yl)-1,6-di...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1csc2ccccc12
Show InChI InChI=1S/C23H21NO2S/c1-14(25)24-10-8-17-19(20-13-27-22-5-3-2-4-16(20)22)12-15-6-7-21-18(23(15)17)9-11-26-21/h2-7,13H,8-12H2,1H3,(H,24,25)
Affinity DataKi:  0.00600nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343599(CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1
Show InChI InChI=1S/C21H21NO2/c1-14(23)22-11-9-17-19(15-5-3-2-4-6-15)13-16-7-8-20-18(21(16)17)10-12-24-20/h2-8H,9-13H2,1H3,(H,22,23)
Affinity DataKi:  0.00650nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343599(CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1
Show InChI InChI=1S/C21H21NO2/c1-14(23)22-11-9-17-19(15-5-3-2-4-6-15)13-16-7-8-20-18(21(16)17)10-12-24-20/h2-8H,9-13H2,1H3,(H,22,23)
Affinity DataKi:  0.00650nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343601(CHEMBL1774520 | N-{2-[7-(3-Thienylmethyl)-1,6-dihy...)
Show SMILES CC(=O)NCCC1=C(Cc2ccsc2)Cc2ccc3OCCc3c12
Show InChI InChI=1S/C20H21NO2S/c1-13(22)21-7-4-17-16(10-14-6-9-24-12-14)11-15-2-3-19-18(20(15)17)5-8-23-19/h2-3,6,9,12H,4-5,7-8,10-11H2,1H3,(H,21,22)
Affinity DataKi:  0.00670nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343603(CHEMBL1774518 | N-[2-(7-Benzyl-1,6-dihydro-2H-inde...)
Show SMILES CC(=O)NCCC1=C(Cc2ccccc2)Cc2ccc3OCCc3c12
Show InChI InChI=1S/C22H23NO2/c1-15(24)23-11-9-19-18(13-16-5-3-2-4-6-16)14-17-7-8-21-20(22(17)19)10-12-25-21/h2-8H,9-14H2,1H3,(H,23,24)
Affinity DataKi:  0.00850nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343595(CHEMBL1774526 | N-{2-[7-(3-Methoxyphenyl)-1,6-dihy...)
Show SMILES COc1cccc(c1)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21
Show InChI InChI=1S/C22H23NO3/c1-14(24)23-10-8-18-20(15-4-3-5-17(12-15)25-2)13-16-6-7-21-19(22(16)18)9-11-26-21/h3-7,12H,8-11,13H2,1-2H3,(H,23,24)
Affinity DataKi:  0.00900nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343598(CHEMBL1774523 | N-{2-[7-(3-Furyl)-1,6-dihydro-2H-i...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccoc1
Show InChI InChI=1S/C19H19NO3/c1-12(21)20-7-4-15-17(14-5-8-22-11-14)10-13-2-3-18-16(19(13)15)6-9-23-18/h2-3,5,8,11H,4,6-7,9-10H2,1H3,(H,20,21)
Affinity DataKi:  0.00960nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343605(2,2,2-Trifluoro-N-[2-(7-isopropyl-1,6-dihydro-2H-i...)
Show SMILES CC(C)C1=C(CCNC(=O)C(F)(F)F)c2c(C1)ccc1OCCc21
Show InChI InChI=1S/C18H20F3NO2/c1-10(2)14-9-11-3-4-15-13(6-8-24-15)16(11)12(14)5-7-22-17(23)18(19,20)21/h3-4,10H,5-9H2,1-2H3,(H,22,23)
Affinity DataKi:  0.0100nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50114725(CHEMBL314512 | N-[2-(5-Methoxy-2-phenyl-benzofuran...)
Show SMILES COc1ccc2oc(c(CCNC(=O)C=C)c2c1)-c1ccccc1
Show InChI InChI=1S/C20H19NO3/c1-3-19(22)21-12-11-16-17-13-15(23-2)9-10-18(17)24-20(16)14-7-5-4-6-8-14/h3-10,13H,1,11-12H2,2H3,(H,21,22)
Affinity DataKi:  0.0100nMAssay Description:Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]-iodomelatonin as rad...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM29611(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)
Affinity DataKi:  0.0100nMMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343607(CHEMBL1774514 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...)
Show SMILES CCC(=O)NCCC1=C(Cc2ccc3OCCc3c12)C(C)C
Show InChI InChI=1S/C19H25NO2/c1-4-18(21)20-9-7-14-16(12(2)3)11-13-5-6-17-15(19(13)14)8-10-22-17/h5-6,12H,4,7-11H2,1-3H3,(H,20,21)
Affinity DataKi:  0.0110nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343592(CHEMBL1774529 | N-{2-[7-(3-Isopropylphenyl)-1,6-di...)
Show SMILES CC(C)c1cccc(c1)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21
Show InChI InChI=1S/C24H27NO2/c1-15(2)17-5-4-6-18(13-17)22-14-19-7-8-23-21(10-12-27-23)24(19)20(22)9-11-25-16(3)26/h4-8,13,15H,9-12,14H2,1-3H3,(H,25,26)
Affinity DataKi:  0.0110nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343602(CHEMBL1774519 | N-{2-[7-(Cyclohexylmethyl)-1,6-dih...)
Show SMILES CC(=O)NCCC1=C(CC2CCCCC2)Cc2ccc3OCCc3c12
Show InChI InChI=1S/C22H29NO2/c1-15(24)23-11-9-19-18(13-16-5-3-2-4-6-16)14-17-7-8-21-20(22(17)19)10-12-25-21/h7-8,16H,2-6,9-14H2,1H3,(H,23,24)
Affinity DataKi:  0.0120nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343600(CHEMBL1774521 | N-[2-(7-Bromo-1,6-dihydro-2H-inden...)
Show SMILES CC(=O)NCCC1=C(Br)Cc2ccc3OCCc3c12
Show InChI InChI=1S/C15H16BrNO2/c1-9(18)17-6-4-11-13(16)8-10-2-3-14-12(15(10)11)5-7-19-14/h2-3H,4-8H2,1H3,(H,17,18)
Affinity DataKi:  0.0140nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50240440(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)
Affinity DataKi:  0.0158nMAssay Description:Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor MT2 expressed in NIH3T3 rat fibroblast cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343608(CHEMBL1774513 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...)
Show SMILES CC(C)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21
Show InChI InChI=1S/C18H23NO2/c1-11(2)16-10-13-4-5-17-15(7-9-21-17)18(13)14(16)6-8-19-12(3)20/h4-5,11H,6-10H2,1-3H3,(H,19,20)
Affinity DataKi:  0.0180nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343596(CHEMBL1774525 | N-{2-[7-(2-Methoxyphenyl)-1,6-dihy...)
Show SMILES COc1ccccc1C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21
Show InChI InChI=1S/C22H23NO3/c1-14(24)23-11-9-17-19(16-5-3-4-6-20(16)25-2)13-15-7-8-21-18(22(15)17)10-12-26-21/h3-8H,9-13H2,1-2H3,(H,23,24)
Affinity DataKi:  0.0200nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50114718(But-3-enoic acid [2-(5-methoxy-2-phenyl-benzofuran...)
Show SMILES COc1ccc2oc(c(CCNC(=O)CC=C)c2c1)-c1ccccc1
Show InChI InChI=1S/C21H21NO3/c1-3-7-20(23)22-13-12-17-18-14-16(24-2)10-11-19(18)25-21(17)15-8-5-4-6-9-15/h3-6,8-11,14H,1,7,12-13H2,2H3,(H,22,23)
Affinity DataKi:  0.0200nMAssay Description:Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]-iodomelatonin as rad...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50114703(CHEMBL287560 | N-[2-(5-Methoxy-2-phenyl-benzofuran...)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H19NO3/c1-13(21)20-11-10-16-17-12-15(22-2)8-9-18(17)23-19(16)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21)
Affinity DataKi:  0.0200nMAssay Description:Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as s...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50114703(CHEMBL287560 | N-[2-(5-Methoxy-2-phenyl-benzofuran...)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H19NO3/c1-13(21)20-11-10-16-17-12-15(22-2)8-9-18(17)23-19(16)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21)
Affinity DataKi:  0.0200nMAssay Description:Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]-iodomelatonin as rad...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343609(CHEMBL1774512 | N-[2-(1,6-Dihydro-2H-indeno[5,4-b]...)
Show SMILES CC(=O)NCCC1=CCc2ccc3OCCc3c12
Show InChI InChI=1S/C15H17NO2/c1-10(17)16-8-6-12-3-2-11-4-5-14-13(15(11)12)7-9-18-14/h3-5H,2,6-9H2,1H3,(H,16,17)
Affinity DataKi:  0.0220nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50477319(CHEMBL394273)
Show SMILES COc1cccc(c1)N(CCNC(C)=O)c1cccc(OC)c1
Show InChI InChI=1S/C18H22N2O3/c1-14(21)19-10-11-20(15-6-4-8-17(12-15)22-2)16-7-5-9-18(13-16)23-3/h4-9,12-13H,10-11H2,1-3H3,(H,19,21)
Affinity DataKi:  0.0275nMAssay Description:Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cellsMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50425203(CHEMBL2314255)
Show SMILES COc1ccc2cccc(\C=C\NC(C)=O)c2c1
Show InChI InChI=1S/C15H15NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-10H,1-2H3,(H,16,17)/b9-8+
Affinity DataKi:  0.0300nMAssay Description:Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in HEK293 cells after 2 hrs by gamma countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50230960(CHEMBL4089965)
Show SMILES COc1ccc2cccc(CCC(=O)NS(C)(=O)=O)c2n1
Show InChI InChI=1S/C14H16N2O4S/c1-20-13-9-7-11-5-3-4-10(14(11)15-13)6-8-12(17)16-21(2,18)19/h3-5,7,9H,6,8H2,1-2H3,(H,16,17)
Affinity DataKi:  0.0300nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 minsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50139844(CHEMBL3763503)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H17FN2O3/c1-11(22)20-10-9-14-17-15(7-8-16(21-17)23-2)24-18(14)12-3-5-13(19)6-4-12/h3-8H,9-10H2,1-2H3,(H,20,22)
Affinity DataKi:  0.0300nMAssay Description:Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assayMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM29611(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)
Affinity DataKi:  0.0300nMMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50035179(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)
Affinity DataKi:  0.0300nMMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50034110(CHEMBL15060 | Melatonin,2-Phenyl | N-[2-(5-Methoxy...)
Show SMILES COc1ccc2[nH]c(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H20N2O2/c1-13(22)20-11-10-16-17-12-15(23-2)8-9-18(17)21-19(16)14-6-4-3-5-7-14/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)
Affinity DataKi:  0.0300nMMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50315183(CHEMBL1091998 | N-(3-(2-(3,5-dimethoxybenzyloxy)-5...)
Show SMILES COc1ccc(OCc2cc(OC)cc(OC)c2)c(CCCNC(C)=O)c1
Show InChI InChI=1S/C21H27NO5/c1-15(23)22-9-5-6-17-12-18(24-2)7-8-21(17)27-14-16-10-19(25-3)13-20(11-16)26-4/h7-8,10-13H,5-6,9,14H2,1-4H3,(H,22,23)
Affinity DataKi:  0.0326nMAssay Description:Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50093264(CHEMBL130214 | N-(8-Methoxy-acenaphthen-1-ylmethyl...)
Show SMILES CCCC(=O)NCC1Cc2cccc3ccc(OC)c1c23
Show InChI InChI=1S/C18H21NO2/c1-3-5-16(20)19-11-14-10-13-7-4-6-12-8-9-15(21-2)18(14)17(12)13/h4,6-9,14H,3,5,10-11H2,1-2H3,(H,19,20)
Affinity DataKi:  0.0340nMAssay Description:Binding affinity for melatonin receptor type 1B, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)More data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343597(CHEMBL1774524 | N-[2-(7-Pyridin-3-yl-1,6-dihydro-2...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1cccnc1
Show InChI InChI=1S/C20H20N2O2/c1-13(23)22-9-6-16-18(15-3-2-8-21-12-15)11-14-4-5-19-17(20(14)16)7-10-24-19/h2-5,8,12H,6-7,9-11H2,1H3,(H,22,23)
Affinity DataKi:  0.0340nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343606(CHEMBL1774515 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...)
Show SMILES CC(C)C1=C(CCNC(=O)C2CC2)c2c(C1)ccc1OCCc21
Show InChI InChI=1S/C20H25NO2/c1-12(2)17-11-14-5-6-18-16(8-10-23-18)19(14)15(17)7-9-21-20(22)13-3-4-13/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,21,22)
Affinity DataKi:  0.0350nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50343594(CHEMBL1774527 | N-{2-[7-(4-Methoxyphenyl)-1,6-dihy...)
Show SMILES COc1ccc(cc1)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21
Show InChI InChI=1S/C22H23NO3/c1-14(24)23-11-9-18-20(15-3-6-17(25-2)7-4-15)13-16-5-8-21-19(22(16)18)10-12-26-21/h3-8H,9-13H2,1-2H3,(H,23,24)
Affinity DataKi:  0.0370nMAssay Description:Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50140304(CHEMBL19211 | N-[(1R,2R)-2-(2-Propyl-2,3-dihydro-b...)
Show SMILES CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)CCC)c2O1
Show InChI InChI=1S/C18H26N2O2/c1-3-6-16(21)19-11-12-10-14(12)13-8-5-9-15-18(13)22-17(20-15)7-4-2/h5,8-9,12,14,17,20H,3-4,6-7,10-11H2,1-2H3,(H,19,21)/t12-,14+,17?/m0/s1
Affinity DataKi:  0.0400nMAssay Description:Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1BMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50125758(CHEMBL14417 | N-[2-(7-{10-[8-(2-Acetylamino-ethyl)...)
Show SMILES CC(=O)NCCc1cccc2ccc(OCCCCCCCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
Show InChI InChI=1S/C38H48N2O4/c1-29(41)39-23-21-33-15-11-13-31-17-19-35(27-37(31)33)43-25-9-7-5-3-4-6-8-10-26-44-36-20-18-32-14-12-16-34(38(32)28-36)22-24-40-30(2)42/h11-20,27-28H,3-10,21-26H2,1-2H3,(H,39,41)(H,40,42)
Affinity DataKi:  0.0400nMAssay Description:Binding affinity for human Melatonin receptor type 1B stably transfected in human embryonic kidney cells (HEK 293) using 2-[125I]-iodomelatonin as ra...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50114732(1-[2-(5-Methoxy-2-phenyl-benzofuran-3-yl)-ethyl]-3...)
Show SMILES CNC(=O)NCCc1c(oc2ccc(OC)cc12)-c1ccccc1
Show InChI InChI=1S/C19H20N2O3/c1-20-19(22)21-11-10-15-16-12-14(23-2)8-9-17(16)24-18(15)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H2,20,21,22)
Affinity DataKi:  0.0400nMAssay Description:Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]-iodomelatonin as rad...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50035179(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)
Affinity DataKi:  0.0420nMAssay Description:The binding assay was performed in melatonergic MT1 and MT2 receptors in order to check the receptor affinity for the ligand, i.e., the ability of th...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50118470(CHEMBL1218 | N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-...)
Show SMILES CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12
Show InChI InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1
Affinity DataKi:  0.0450nMAssay Description:Binding affinity against human Melatonin receptor type 1B (MT2)More data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50112200(CHEMBL300056 | N-(2-(2-iodo-5-methoxy-1-methyl-1H-...)
Show SMILES COc1ccc2n(C)c(I)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C14H17IN2O2/c1-9(18)16-7-6-11-12-8-10(19-3)4-5-13(12)17(2)14(11)15/h4-5,8H,6-7H2,1-3H3,(H,16,18)
Affinity DataKi:  0.0470nMAssay Description:Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50315176(CHEMBL1091160 | N-(3-(2-(benzyloxy)-5-methoxypheny...)
Show SMILES COc1ccc(OCc2ccccc2)c(CCCNC(C)=O)c1
Show InChI InChI=1S/C19H23NO3/c1-15(21)20-12-6-9-17-13-18(22-2)10-11-19(17)23-14-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,20,21)
Affinity DataKi:  0.0471nMAssay Description:Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50114716(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)
Affinity DataKi:  0.0500nMAssay Description:Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]-iodomelatonin as rad...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50086013(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)
Affinity DataKi:  0.0500nMAssay Description:Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assa...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50114716(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)
Affinity DataKi:  0.0500nMAssay Description:Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as s...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50114716(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)
Affinity DataKi:  0.0500nMAssay Description:Displacement of [125I]2-iodomelatonin from MT2 receptor (unknown origin) expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM29611(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)
Affinity DataKi:  0.0500nMMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM29611(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)
Affinity DataKi:  0.0500nMMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Hong Kong University of Science and Technology

Curated by ChEMBL
LigandPNGBDBM50086013(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)
Affinity DataKi:  0.0500nMAssay Description:Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in mouse NIH3T3 cellsMore data for this Ligand-Target Pair
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