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Compile Data Set for Download or QSAR

Found 1700 hits with Last Name = 'sun' and Initial = 'q'   
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50133817
PNG
(4-(3-Chloro-pyridin-2-yl)-piperazine-1-carboxylic ...)
Show SMILES CC(C)(C)c1ccc(NC(=O)N2CCN(CC2)c2ncccc2Cl)cc1
Show InChI InChI=1S/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)
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0.000950n/an/an/an/an/an/an/an/a



Pudue Pharma Discovery Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 377-86 (2003)


Article DOI: 10.1124/jpet.102.045674
BindingDB Entry DOI: 10.7270/Q2TX3CX5
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50140304
PNG
(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
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0.0400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50452037
PNG
(CHEMBL2112700)
Show SMILES CC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12
Show InChI InChI=1S/C23H26N2O2/c1-16(26)24-15-18-14-20(18)19-11-7-12-21-23(19)27-22(25-21)13-6-5-10-17-8-3-2-4-9-17/h2-4,7-9,11-12,18,20H,5-6,10,13-15H2,1H3,(H,24,26)/t18-,20+/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50452035
PNG
(CHEMBL2112722)
Show SMILES CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CC)oc12
Show InChI InChI=1S/C17H22N2O2/c1-3-6-15(20)18-10-11-9-13(11)12-7-5-8-14-17(12)21-16(4-2)19-14/h5,7-8,11,13H,3-4,6,9-10H2,1-2H3,(H,18,20)/t11-,13+/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50452033
PNG
(CHEMBL2112690)
Show SMILES CCC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12
Show InChI InChI=1S/C24H28N2O2/c1-2-22(27)25-16-18-15-20(18)19-12-8-13-21-24(19)28-23(26-21)14-7-6-11-17-9-4-3-5-10-17/h3-5,8-10,12-13,18,20H,2,6-7,11,14-16H2,1H3,(H,25,27)/t18-,20+/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50140301
PNG
(CHEMBL19026 | N-{(1R,2R)-2-[2-(4-Phenyl-butyl)-2,3...)
Show SMILES CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2NC(CCCCc3ccccc3)Oc12
Show InChI InChI=1S/C25H32N2O2/c1-2-9-23(28)26-17-19-16-21(19)20-13-8-14-22-25(20)29-24(27-22)15-7-6-12-18-10-4-3-5-11-18/h3-5,8,10-11,13-14,19,21,24,27H,2,6-7,9,12,15-17H2,1H3,(H,26,28)/t19-,21+,24?/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50452034
PNG
(CHEMBL2112724)
Show SMILES CCc1nc2cccc([C@@H]3C[C@H]3CNC(=O)C3CC3)c2o1
Show InChI InChI=1S/C17H20N2O2/c1-2-15-19-14-5-3-4-12(16(14)21-15)13-8-11(13)9-18-17(20)10-6-7-10/h3-5,10-11,13H,2,6-9H2,1H3,(H,18,20)/t11-,13+/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50452036
PNG
(CHEMBL2112734)
Show SMILES O=C(NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12)C1CC1
Show InChI InChI=1S/C25H28N2O2/c28-25(18-13-14-18)26-16-19-15-21(19)20-10-6-11-22-24(20)29-23(27-22)12-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-11,18-19,21H,4-5,9,12-16H2,(H,26,28)/t19-,21+/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50452032
PNG
(CHEMBL2112727)
Show SMILES CCC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CC)oc12
Show InChI InChI=1S/C16H20N2O2/c1-3-14(19)17-9-10-8-12(10)11-6-5-7-13-16(11)20-15(4-2)18-13/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,17,19)/t10-,12+/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50452033
PNG
(CHEMBL2112690)
Show SMILES CCC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12
Show InChI InChI=1S/C24H28N2O2/c1-2-22(27)25-16-18-15-20(18)19-12-8-13-21-24(19)28-23(26-21)14-7-6-11-17-9-4-3-5-10-17/h3-5,8-10,12-13,18,20H,2,6-7,11,14-16H2,1H3,(H,25,27)/t18-,20+/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50140299
PNG
(CHEMBL276921 | N-[(1R,2R)-2-(2-Propyl-2,3-dihydro-...)
Show SMILES CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)CC)c2O1
Show InChI InChI=1S/C17H24N2O2/c1-3-6-16-19-14-8-5-7-12(17(14)21-16)13-9-11(13)10-18-15(20)4-2/h5,7-8,11,13,16,19H,3-4,6,9-10H2,1-2H3,(H,18,20)/t11-,13+,16?/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368427
PNG
(CHEMBL1790880 | CHEMBL3349491)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C45H55N7O8/c1-4-28(2)40(44(58)50-36(45(59)60-3)25-30-16-9-6-10-17-30)51-43(57)37-20-13-23-52(37)27-38(53)34(24-29-14-7-5-8-15-29)48-42(56)35(26-39(46)54)49-41(55)33-22-21-31-18-11-12-19-32(31)47-33/h5-12,14-19,21-22,28,34-38,40,53H,4,13,20,23-27H2,1-3H3,(H2,46,54)(H,48,56)(H,49,55)(H,50,58)(H,51,57)/t28-,34+,35+,36+,37+,38-,40+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50140308
PNG
(CHEMBL18845 | N-{(1R,2R)-2-[2-(4-Phenyl-butyl)-2,3...)
Show SMILES CC(C)C(=O)NC[C@@H]1C[C@H]1c1cccc2NC(CCCCc3ccccc3)Oc12
Show InChI InChI=1S/C25H32N2O2/c1-17(2)25(28)26-16-19-15-21(19)20-12-8-13-22-24(20)29-23(27-22)14-7-6-11-18-9-4-3-5-10-18/h3-5,8-10,12-13,17,19,21,23,27H,6-7,11,14-16H2,1-2H3,(H,26,28)/t19-,21+,23?/m0/s1
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0.130n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50140293
PNG
(CHEMBL19128 | N-[(1R,2R)-2-(2-Propyl-2,3-dihydro-b...)
Show SMILES CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(C)=O)c2O1
Show InChI InChI=1S/C16H22N2O2/c1-3-5-15-18-14-7-4-6-12(16(14)20-15)13-8-11(13)9-17-10(2)19/h4,6-7,11,13,15,18H,3,5,8-9H2,1-2H3,(H,17,19)/t11-,13+,15?/m0/s1
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0.130n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50140302
PNG
(CHEMBL279343 | Cyclopropanecarboxylic acid [(1R,2R...)
Show SMILES CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)C3CC3)c2O1
Show InChI InChI=1S/C18H24N2O2/c1-2-4-16-20-15-6-3-5-13(17(15)22-16)14-9-12(14)10-19-18(21)11-7-8-11/h3,5-6,11-12,14,16,20H,2,4,7-10H2,1H3,(H,19,21)/t12-,14+,16?/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50136402
PNG
(CHEMBL136531 | N-[(S)-1-(2,3-Dihydro-benzofuran-4-...)
Show SMILES CCCC(=O)N[C@H]1CCN(C1)c1cccc2OCCc12
Show InChI InChI=1S/C16H22N2O2/c1-2-4-16(19)17-12-7-9-18(11-12)14-5-3-6-15-13(14)8-10-20-15/h3,5-6,12H,2,4,7-11H2,1H3,(H,17,19)/t12-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.


Bioorg Med Chem Lett 13: 4381-4 (2003)


BindingDB Entry DOI: 10.7270/Q2X066FK
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50140302
PNG
(CHEMBL279343 | Cyclopropanecarboxylic acid [(1R,2R...)
Show SMILES CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)C3CC3)c2O1
Show InChI InChI=1S/C18H24N2O2/c1-2-4-16-20-15-6-3-5-13(17(15)22-16)14-9-12(14)10-19-18(21)11-7-8-11/h3,5-6,11-12,14,16,20H,2,4,7-10H2,1H3,(H,19,21)/t12-,14+,16?/m0/s1
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0.180n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50136400
PNG
(CHEMBL343825 | N-[(S)-1-(2,3-Dihydro-benzofuran-4-...)
Show SMILES CCC(=O)N[C@H]1CCN(C1)c1cccc2OCCc12
Show InChI InChI=1S/C15H20N2O2/c1-2-15(18)16-11-6-8-17(10-11)13-4-3-5-14-12(13)7-9-19-14/h3-5,11H,2,6-10H2,1H3,(H,16,18)/t11-/m0/s1
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0.180n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.


Bioorg Med Chem Lett 13: 4381-4 (2003)


BindingDB Entry DOI: 10.7270/Q2X066FK
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50452034
PNG
(CHEMBL2112724)
Show SMILES CCc1nc2cccc([C@@H]3C[C@H]3CNC(=O)C3CC3)c2o1
Show InChI InChI=1S/C17H20N2O2/c1-2-15-19-14-5-3-4-12(16(14)21-15)13-8-11(13)9-18-17(20)10-6-7-10/h3-5,10-11,13H,2,6-9H2,1H3,(H,18,20)/t11-,13+/m0/s1
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0.190n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50140305
PNG
(CHEMBL431103 | N-[(1R,2R)-2-(2-Ethyl-2,3-dihydro-b...)
Show SMILES CCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)C(C)C)c2O1
Show InChI InChI=1S/C17H24N2O2/c1-4-15-19-14-7-5-6-12(16(14)21-15)13-8-11(13)9-18-17(20)10(2)3/h5-7,10-11,13,15,19H,4,8-9H2,1-3H3,(H,18,20)/t11-,13+,15?/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50140299
PNG
(CHEMBL276921 | N-[(1R,2R)-2-(2-Propyl-2,3-dihydro-...)
Show SMILES CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)CC)c2O1
Show InChI InChI=1S/C17H24N2O2/c1-3-6-16-19-14-8-5-7-12(17(14)21-16)13-9-11(13)10-18-15(20)4-2/h5,7-8,11,13,16,19H,3-4,6,9-10H2,1-2H3,(H,18,20)/t11-,13+,16?/m0/s1
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0.220n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368430
PNG
(CHEMBL1790874 | CHEMBL3349485)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29+,30+,31+,32+,33-,35+,36+/m1/s1
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0.240n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50140301
PNG
(CHEMBL19026 | N-{(1R,2R)-2-[2-(4-Phenyl-butyl)-2,3...)
Show SMILES CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2NC(CCCCc3ccccc3)Oc12
Show InChI InChI=1S/C25H32N2O2/c1-2-9-23(28)26-17-19-16-21(19)20-13-8-14-22-25(20)29-24(27-22)15-7-6-12-18-10-4-3-5-11-18/h3-5,8,10-11,13-14,19,21,24,27H,2,6-7,9,12,15-17H2,1H3,(H,26,28)/t19-,21+,24?/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010497
PNG
(Acetyl-Ser-Leu-Asn-Phe-[S]-[CH(OH)CH2N]Pro-Ile-Val...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
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0.240n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro concentration of the compound required to inhibit 50% activity of HIV protease was measured (exp 2)


J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50140311
PNG
(CHEMBL19050 | N-[(1R,2R)-2-(2-Propyl-2,3-dihydro-b...)
Show SMILES CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)C(C)C)c2O1
Show InChI InChI=1S/C18H26N2O2/c1-4-6-16-20-15-8-5-7-13(17(15)22-16)14-9-12(14)10-19-18(21)11(2)3/h5,7-8,11-12,14,16,20H,4,6,9-10H2,1-3H3,(H,19,21)/t12-,14+,16?/m0/s1
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0.280n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
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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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human Melatonin receptor type 1B by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 14: 3799-802 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.082
BindingDB Entry DOI: 10.7270/Q2S75FSR
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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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 2-[125I]-iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A


Bioorg Med Chem Lett 14: 5157-60 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.055
BindingDB Entry DOI: 10.7270/Q2M044XG
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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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Melatonin receptor type 1A stably expressed in NIH3T3 cells using 2-[125I]-iodomelatonin


Bioorg Med Chem Lett 15: 1345-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.015
BindingDB Entry DOI: 10.7270/Q2KS6R1N
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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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
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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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells


Bioorg Med Chem Lett 13: 4381-4 (2003)


BindingDB Entry DOI: 10.7270/Q2X066FK
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50136402
PNG
(CHEMBL136531 | N-[(S)-1-(2,3-Dihydro-benzofuran-4-...)
Show SMILES CCCC(=O)N[C@H]1CCN(C1)c1cccc2OCCc12
Show InChI InChI=1S/C16H22N2O2/c1-2-4-16(19)17-12-7-9-18(11-12)14-5-3-6-15-13(14)8-10-20-15/h3,5-6,12H,2,4,7-11H2,1H3,(H,17,19)/t12-/m0/s1
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0.310n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells


Bioorg Med Chem Lett 13: 4381-4 (2003)


BindingDB Entry DOI: 10.7270/Q2X066FK
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50140313
PNG
(CHEMBL428692 | N-[(1R,2R)-2-(2-Isopropyl-2,3-dihyd...)
Show SMILES CCC(=O)NC[C@@H]1C[C@H]1c1cccc2NC(Oc12)C(C)C
Show InChI InChI=1S/C17H24N2O2/c1-4-15(20)18-9-11-8-13(11)12-6-5-7-14-16(12)21-17(19-14)10(2)3/h5-7,10-11,13,17,19H,4,8-9H2,1-3H3,(H,18,20)/t11-,13+,17?/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50452035
PNG
(CHEMBL2112722)
Show SMILES CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CC)oc12
Show InChI InChI=1S/C17H22N2O2/c1-3-6-15(20)18-10-11-9-13(11)12-7-5-8-14-17(12)21-16(4-2)19-14/h5,7-8,11,13H,3-4,6,9-10H2,1-2H3,(H,18,20)/t11-,13+/m0/s1
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0.330n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50140315
PNG
(CHEMBL18960 | N-[(1R,2R)-2-(2-Ethyl-2,3-dihydro-be...)
Show SMILES CCC1Nc2cccc([C@@H]3C[C@H]3CNC(C)=O)c2O1
Show InChI InChI=1S/C15H20N2O2/c1-3-14-17-13-6-4-5-11(15(13)19-14)12-7-10(12)8-16-9(2)18/h4-6,10,12,14,17H,3,7-8H2,1-2H3,(H,16,18)/t10-,12+,14?/m0/s1
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0.350n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50452037
PNG
(CHEMBL2112700)
Show SMILES CC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12
Show InChI InChI=1S/C23H26N2O2/c1-16(26)24-15-18-14-20(18)19-11-7-12-21-23(19)27-22(25-21)13-6-5-10-17-8-3-2-4-9-17/h2-4,7-9,11-12,18,20H,5-6,10,13-15H2,1H3,(H,24,26)/t18-,20+/m0/s1
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0.370n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
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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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human Melatonin receptor type 1A by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 14: 3799-802 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.082
BindingDB Entry DOI: 10.7270/Q2S75FSR
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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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50136400
PNG
(CHEMBL343825 | N-[(S)-1-(2,3-Dihydro-benzofuran-4-...)
Show SMILES CCC(=O)N[C@H]1CCN(C1)c1cccc2OCCc12
Show InChI InChI=1S/C15H20N2O2/c1-2-15(18)16-11-6-8-17(10-11)13-4-3-5-14-12(13)7-9-19-14/h3-5,11H,2,6-10H2,1H3,(H,16,18)/t11-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells


Bioorg Med Chem Lett 13: 4381-4 (2003)


BindingDB Entry DOI: 10.7270/Q2X066FK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368420
PNG
(CHEMBL1790890 | CHEMBL3349500)
Show SMILES CC[C@@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C45H55N7O8/c1-4-28(2)40(44(58)50-36(45(59)60-3)25-30-16-9-6-10-17-30)51-43(57)37-20-13-23-52(37)27-38(53)34(24-29-14-7-5-8-15-29)48-42(56)35(26-39(46)54)49-41(55)33-22-21-31-18-11-12-19-32(31)47-33/h5-12,14-19,21-22,28,34-38,40,53H,4,13,20,23-27H2,1-3H3,(H2,46,54)(H,48,56)(H,49,55)(H,50,58)(H,51,57)/t28-,34+,35+,36+,37?,38-,40+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
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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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.


Bioorg Med Chem Lett 13: 4381-4 (2003)


BindingDB Entry DOI: 10.7270/Q2X066FK
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50136409
PNG
(1-[(R)-1-(2,3-Dihydro-benzofuran-4-yl)-pyrrolidin-...)
Show SMILES CCNC(=O)N[C@@H]1CCN(C1)c1cccc2OCCc12
Show InChI InChI=1S/C15H21N3O2/c1-2-16-15(19)17-11-6-8-18(10-11)13-4-3-5-14-12(13)7-9-20-14/h3-5,11H,2,6-10H2,1H3,(H2,16,17,19)/t11-/m1/s1
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0.420n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells


Bioorg Med Chem Lett 13: 4381-4 (2003)


BindingDB Entry DOI: 10.7270/Q2X066FK
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50452032
PNG
(CHEMBL2112727)
Show SMILES CCC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CC)oc12
Show InChI InChI=1S/C16H20N2O2/c1-3-14(19)17-9-10-8-12(10)11-6-5-7-13-16(11)20-15(4-2)18-13/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,17,19)/t10-,12+/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50452036
PNG
(CHEMBL2112734)
Show SMILES O=C(NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12)C1CC1
Show InChI InChI=1S/C25H28N2O2/c28-25(18-13-14-18)26-16-19-15-21(19)20-10-6-11-22-24(20)29-23(27-22)12-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-11,18-19,21H,4-5,9,12-16H2,(H,26,28)/t19-,21+/m0/s1
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0.480n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368409
PNG
(CHEMBL1790877 | CHEMBL3349488)
Show SMILES CC[C@@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC
Show InChI InChI=1S/C49H57N7O8/c1-4-30(2)44(48(62)54-40(49(63)64-3)27-32-20-21-33-15-8-9-17-35(33)25-32)55-47(61)41-19-12-24-56(41)29-42(57)38(26-31-13-6-5-7-14-31)52-46(60)39(28-43(50)58)53-45(59)37-23-22-34-16-10-11-18-36(34)51-37/h5-11,13-18,20-23,25,30,38-42,44,57H,4,12,19,24,26-29H2,1-3H3,(H2,50,58)(H,52,60)(H,53,59)(H,54,62)(H,55,61)/t30-,38+,39+,40+,41?,42-,44+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368429
PNG
(CHEMBL1790875 | CHEMBL3349486)
Show SMILES CC[C@@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29+,30+,31+,32?,33-,35+,36+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50140297
PNG
(CHEMBL18846 | Cyclopropanecarboxylic acid [(1R,2R)...)
Show SMILES CC(C)C1Nc2cccc([C@@H]3C[C@H]3CNC(=O)C3CC3)c2O1
Show InChI InChI=1S/C18H24N2O2/c1-10(2)18-20-15-5-3-4-13(16(15)22-18)14-8-12(14)9-19-17(21)11-6-7-11/h3-5,10-12,14,18,20H,6-9H2,1-2H3,(H,19,21)/t12-,14+,18?/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010495
PNG
(Acetyl-Ser-Leu-Asn-Phe-[CH(OH)CH2N]Pro-Ile-Val-OMe...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33?,35-,36-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against HIV protease was measured


J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50149181
PNG
(CHEMBL334079 | Cyclopropanecarboxylic acid {3-[2-(...)
Show SMILES O=C(NCCCc1cccc2nc(CCCCc3ccccc3)oc12)C1CC1
Show InChI InChI=1S/C24H28N2O2/c27-24(20-15-16-20)25-17-7-12-19-11-6-13-21-23(19)28-22(26-21)14-5-4-10-18-8-2-1-3-9-18/h1-3,6,8-9,11,13,20H,4-5,7,10,12,14-17H2,(H,25,27)
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0.630n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human Melatonin receptor type 1A by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 14: 3799-802 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.082
BindingDB Entry DOI: 10.7270/Q2S75FSR
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50136409
PNG
(1-[(R)-1-(2,3-Dihydro-benzofuran-4-yl)-pyrrolidin-...)
Show SMILES CCNC(=O)N[C@@H]1CCN(C1)c1cccc2OCCc12
Show InChI InChI=1S/C15H21N3O2/c1-2-16-15(19)17-11-6-8-18(10-11)13-4-3-5-14-12(13)7-9-20-14/h3-5,11H,2,6-10H2,1H3,(H2,16,17,19)/t11-/m1/s1
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0.650n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.


Bioorg Med Chem Lett 13: 4381-4 (2003)


BindingDB Entry DOI: 10.7270/Q2X066FK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368422
PNG
(CHEMBL1790871 | CHEMBL3349482)
Show SMILES CC[C@@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C46H68N8O11/c1-7-28(4)40(45(63)52-35(46(64)65-6)23-31-17-12-9-13-18-31)53-44(62)37-19-14-20-54(37)25-38(57)32(22-30-15-10-8-11-16-30)49-42(60)34(24-39(47)58)51-41(59)33(21-27(2)3)50-43(61)36(26-55)48-29(5)56/h8-13,15-18,27-28,32-38,40,55,57H,7,14,19-26H2,1-6H3,(H2,47,58)(H,48,56)(H,49,60)(H,50,61)(H,51,59)(H,52,63)(H,53,62)/t28-,32+,33+,34+,35+,36+,37?,38-,40+/m1/s1
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0.670n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
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