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Compile Data Set for Download or QSAR

Found 6123 hits with Last Name = 'yu' and Initial = 'n'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Melatonin receptor


(Homo sapiens (Human))
BDBM50343590
PNG
(CHEMBL1774531 | N-{2-[7-(1-Benzothien-3-yl)-1,6-di...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1csc2ccccc12 |t:6|
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)
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0.00600n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343598
PNG
(CHEMBL1774523 | N-{2-[7-(3-Furyl)-1,6-dihydro-2H-i...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccoc1 |t:6|
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)
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0.00650n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343599
PNG
(CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1 |t:6|
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)
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0.00650n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343601
PNG
(CHEMBL1774520 | N-{2-[7-(3-Thienylmethyl)-1,6-dihy...)
Show SMILES CC(=O)NCCC1=C(Cc2ccsc2)Cc2ccc3OCCc3c12 |c:6|
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)
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0.00670n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343599
PNG
(CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1 |t:6|
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)
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0.00820n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343603
PNG
(CHEMBL1774518 | N-[2-(7-Benzyl-1,6-dihydro-2H-inde...)
Show SMILES CC(=O)NCCC1=C(Cc2ccccc2)Cc2ccc3OCCc3c12 |c:6|
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)
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0.00850n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343600
PNG
(CHEMBL1774521 | N-[2-(7-Bromo-1,6-dihydro-2H-inden...)
Show SMILES CC(=O)NCCC1=C(Br)Cc2ccc3OCCc3c12 |c:6|
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)
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0.00870n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343595
PNG
(CHEMBL1774526 | N-{2-[7-(3-Methoxyphenyl)-1,6-dihy...)
Show SMILES COc1cccc(c1)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21 |c:9|
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)
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0.00900n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343598
PNG
(CHEMBL1774523 | N-{2-[7-(3-Furyl)-1,6-dihydro-2H-i...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccoc1 |t:6|
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)
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0.00960n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343605
PNG
(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 |c:3|
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)
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0.0100n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343607
PNG
(CHEMBL1774514 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...)
Show SMILES CCC(=O)NCCC1=C(Cc2ccc3OCCc3c12)C(C)C |t:7|
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)
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0.0110n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343592
PNG
(CHEMBL1774529 | N-{2-[7-(3-Isopropylphenyl)-1,6-di...)
Show SMILES CC(C)c1cccc(c1)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21 |c:10|
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)
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0.0110n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343602
PNG
(CHEMBL1774519 | N-{2-[7-(Cyclohexylmethyl)-1,6-dih...)
Show SMILES CC(=O)NCCC1=C(CC2CCCCC2)Cc2ccc3OCCc3c12 |c:6|
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)
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0.0120n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343607
PNG
(CHEMBL1774514 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...)
Show SMILES CCC(=O)NCCC1=C(Cc2ccc3OCCc3c12)C(C)C |t:7|
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)
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0.0130n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343600
PNG
(CHEMBL1774521 | N-[2-(7-Bromo-1,6-dihydro-2H-inden...)
Show SMILES CC(=O)NCCC1=C(Br)Cc2ccc3OCCc3c12 |c:6|
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)
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0.0140n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343608
PNG
(CHEMBL1774513 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...)
Show SMILES CC(C)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21 |c:3|
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)
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0.0180n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343596
PNG
(CHEMBL1774525 | N-{2-[7-(2-Methoxyphenyl)-1,6-dihy...)
Show SMILES COc1ccccc1C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21 |c:9|
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)
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0.0200n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343609
PNG
(CHEMBL1774512 | N-[2-(1,6-Dihydro-2H-indeno[5,4-b]...)
Show SMILES CC(=O)NCCC1=CCc2ccc3OCCc3c12 |t:6|
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)
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0.0220n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343608
PNG
(CHEMBL1774513 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...)
Show SMILES CC(C)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21 |c:3|
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)
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0.0240n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343605
PNG
(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 |c:3|
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)
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0.0320n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50330773
PNG
(((6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a...)
Show SMILES CCCCCCC(C)(C)c1ccc2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1 |r,c:17|
Show InChI InChI=1S/C25H38O2/c1-6-7-8-9-14-24(2,3)19-11-12-20-21-15-18(17-26)10-13-22(21)25(4,5)27-23(20)16-19/h10-12,16,21-22,26H,6-9,13-15,17H2,1-5H3/t21-,22+/m0/s1
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0.0320n/an/an/an/an/an/an/an/a



Clemson University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


Bioorg Med Chem 18: 7809-15 (2010)


Article DOI: 10.1016/j.bmc.2010.09.061
BindingDB Entry DOI: 10.7270/Q2ZK5HP7
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343597
PNG
(CHEMBL1774524 | N-[2-(7-Pyridin-3-yl-1,6-dihydro-2...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1cccnc1 |t:6|
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)
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0.0340n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343606
PNG
(CHEMBL1774515 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...)
Show SMILES CC(C)C1=C(CCNC(=O)C2CC2)c2c(C1)ccc1OCCc21 |c:3|
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)
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0.0350n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343594
PNG
(CHEMBL1774527 | N-{2-[7-(4-Methoxyphenyl)-1,6-dihy...)
Show SMILES COc1ccc(cc1)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21 |c:9|
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)
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0.0370n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343609
PNG
(CHEMBL1774512 | N-[2-(1,6-Dihydro-2H-indeno[5,4-b]...)
Show SMILES CC(=O)NCCC1=CCc2ccc3OCCc3c12 |t:6|
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)
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0.0450n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343595
PNG
(CHEMBL1774526 | N-{2-[7-(3-Methoxyphenyl)-1,6-dihy...)
Show SMILES COc1cccc(c1)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21 |c:9|
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)
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0.0570n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343597
PNG
(CHEMBL1774524 | N-[2-(7-Pyridin-3-yl-1,6-dihydro-2...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1cccnc1 |t:6|
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)
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0.0690n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343604
PNG
(CHEMBL1774517 | N-Ethyl-N'-[2-(7-isopropyl-1,6-dih...)
Show SMILES CCNC(=O)NCCC1=C(Cc2ccc3OCCc3c12)C(C)C |t:8|
Show InChI InChI=1S/C19H26N2O2/c1-4-20-19(22)21-9-7-14-16(12(2)3)11-13-5-6-17-15(18(13)14)8-10-23-17/h5-6,12H,4,7-11H2,1-3H3,(H2,20,21,22)
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0.0840n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Thailand/1(KAN-1)/2004(H5N1)) neuraminidase by by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343606
PNG
(CHEMBL1774515 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...)
Show SMILES CC(C)C1=C(CCNC(=O)C2CC2)c2c(C1)ccc1OCCc21 |c:3|
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)
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0.110n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.210n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.240n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343593
PNG
(CHEMBL1774528 | N-{2-[7-(2-Isopropoxyphenyl)-1,6-d...)
Show SMILES CC(C)Oc1ccccc1C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21 |c:11|
Show InChI InChI=1S/C24H27NO3/c1-15(2)28-23-7-5-4-6-18(23)21-14-17-8-9-22-20(11-13-27-22)24(17)19(21)10-12-25-16(3)26/h4-9,15H,10-14H2,1-3H3,(H,25,26)
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0.340n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/chicken/Yogjakarta/BBVet-IX/2004(H5N1)) neuraminidase by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Thailand/1(KAN-1)/2004(H5N1)) neuraminidase by by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Laos/25/2006(H5N1)) neuraminidase by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 4


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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0.600n/an/an/an/an/an/an/an/a



S*BIO Pte Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of HDAC4 using KI-104 as substrate by fluorescence assay


J Med Chem 54: 4694-720 (2011)


Article DOI: 10.1021/jm2003552
BindingDB Entry DOI: 10.7270/Q29S1RD6
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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0.700n/an/an/an/an/an/an/an/a



S*BIO Pte Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of HDAC6 using KI-104 as substrate by fluorescence assay


J Med Chem 54: 4694-720 (2011)


Article DOI: 10.1021/jm2003552
BindingDB Entry DOI: 10.7270/Q29S1RD6
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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0.700n/an/an/an/an/an/an/an/a



S*BIO Pte Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of HDAC5 using KI-104 as substrate by fluorescence assay


J Med Chem 54: 4694-720 (2011)


Article DOI: 10.1021/jm2003552
BindingDB Entry DOI: 10.7270/Q29S1RD6
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343591
PNG
(CHEMBL1774530 | N-{2-[7-(4-tert-Butylphenyl)-1,6-d...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccc(cc1)C(C)(C)C |t:6|
Show InChI InChI=1S/C25H29NO2/c1-16(27)26-13-11-20-22(17-5-8-19(9-6-17)25(2,3)4)15-18-7-10-23-21(24(18)20)12-14-28-23/h5-10H,11-15H2,1-4H3,(H,26,27)
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0.770n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50135460
PNG
((2E,4E,6Z)-7-[4-(2,2-Difluoro-ethoxy)-4'-fluoro-5-...)
Show SMILES CC(C)c1cc(cc(\C(C)=C/C=C/C(/C)=C/C(O)=O)c1OCC(F)F)-c1ccc(F)cc1
Show InChI InChI=1S/C26H27F3O3/c1-16(2)22-13-20(19-8-10-21(27)11-9-19)14-23(26(22)32-15-24(28)29)18(4)7-5-6-17(3)12-25(30)31/h5-14,16,24H,15H2,1-4H3,(H,30,31)/b6-5+,17-12+,18-7-
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0.800n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against RXR alpha receptor using [3H]-9-cis-RA as radioligand in CV-1 cells


Bioorg Med Chem Lett 13: 4071-5 (2003)


BindingDB Entry DOI: 10.7270/Q2V987GP
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50135453
PNG
((2E,4E,6Z)-7-[2-(2,2-Difluoro-ethoxy)-3-isopropyl-...)
Show SMILES CC(C)c1cc(cc(\C(C)=C/C=C/C(/C)=C/C(O)=O)c1OCC(F)F)-c1cccs1
Show InChI InChI=1S/C24H26F2O3S/c1-15(2)19-12-18(21-9-6-10-30-21)13-20(24(19)29-14-22(25)26)17(4)8-5-7-16(3)11-23(27)28/h5-13,15,22H,14H2,1-4H3,(H,27,28)/b7-5+,16-11+,17-8-
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0.800n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against RXR alpha receptor using [3H]-9-cis-RA as radioligand in CV-1 cells


Bioorg Med Chem Lett 13: 4071-5 (2003)


BindingDB Entry DOI: 10.7270/Q2V987GP
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343601
PNG
(CHEMBL1774520 | N-{2-[7-(3-Thienylmethyl)-1,6-dihy...)
Show SMILES CC(=O)NCCC1=C(Cc2ccsc2)Cc2ccc3OCCc3c12 |c:6|
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)
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0.880n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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1n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Turkey/651242/2006(H5N1)) neuraminidase by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50135462
PNG
((2E,4E,6Z)-7-[4-(2,2-Difluoro-ethoxy)-3'-fluoro-5-...)
Show SMILES CC(C)c1cc(cc(\C(C)=C/C=C/C(/C)=C/C(O)=O)c1OCC(F)F)-c1cccc(F)c1
Show InChI InChI=1S/C26H27F3O3/c1-16(2)22-13-20(19-9-6-10-21(27)12-19)14-23(26(22)32-15-24(28)29)18(4)8-5-7-17(3)11-25(30)31/h5-14,16,24H,15H2,1-4H3,(H,30,31)/b7-5+,17-11+,18-8-
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1n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against RXR alpha receptor using [3H]-9-cis-RA as radioligand in CV-1 cells


Bioorg Med Chem Lett 13: 4071-5 (2003)


BindingDB Entry DOI: 10.7270/Q2V987GP
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343604
PNG
(CHEMBL1774517 | N-Ethyl-N'-[2-(7-isopropyl-1,6-dih...)
Show SMILES CCNC(=O)NCCC1=C(Cc2ccc3OCCc3c12)C(C)C |t:8|
Show InChI InChI=1S/C19H26N2O2/c1-4-20-19(22)21-9-7-14-16(12(2)3)11-13-5-6-17-15(18(13)14)8-10-23-17/h5-6,12H,4,7-11H2,1-3H3,(H2,20,21,22)
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1.10n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343596
PNG
(CHEMBL1774525 | N-{2-[7-(2-Methoxyphenyl)-1,6-dihy...)
Show SMILES COc1ccccc1C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21 |c:9|
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)
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1.10n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Laos/25/2006(H5N1)) neuraminidase by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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1.20n/an/an/an/an/an/an/an/a



S*BIO Pte Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of HDAC9 using KI-104 as substrate by fluorescence assay


J Med Chem 54: 4694-720 (2011)


Article DOI: 10.1021/jm2003552
BindingDB Entry DOI: 10.7270/Q29S1RD6
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50330773
PNG
(((6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a...)
Show SMILES CCCCCCC(C)(C)c1ccc2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1 |r,c:17|
Show InChI InChI=1S/C25H38O2/c1-6-7-8-9-14-24(2,3)19-11-12-20-21-15-18(17-26)10-13-22(21)25(4,5)27-23(20)16-19/h10-12,16,21-22,26H,6-9,13-15,17H2,1-5H3/t21-,22+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Clemson University

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


Bioorg Med Chem 18: 7809-15 (2010)


Article DOI: 10.1016/j.bmc.2010.09.061
BindingDB Entry DOI: 10.7270/Q2ZK5HP7
More data for this
Ligand-Target Pair
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