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Compile Data Set for Download or QSAR

Found 228 hits with Last Name = 'iben' and Initial = 'lg'   
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))
BDBM50142220
PNG
(CHEMBL8168 | N-{4-[(3-Methoxy-phenyl)-methyl-amino...)
Show SMILES COc1cccc(c1)N(C)c1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C16H18N2O2/c1-12(19)17-13-7-9-14(10-8-13)18(2)15-5-4-6-16(11-15)20-3/h4-11H,1-3H3,(H,17,19)
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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 affinity towards human melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142200
PNG
(CHEMBL266549 | N-{4-[(3-Methoxy-phenyl)-methyl-ami...)
Show SMILES CCCC(=O)Nc1ccc(cc1)N(C)c1cccc(OC)c1
Show InChI InChI=1S/C18H22N2O2/c1-4-6-18(21)19-14-9-11-15(12-10-14)20(2)16-7-5-8-17(13-16)22-3/h5,7-13H,4,6H2,1-3H3,(H,19,21)
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0.100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142231
PNG
(CHEMBL7867 | N-[4-(3-Methoxy-benzyl)-phenyl]-butyr...)
Show SMILES CCCC(=O)Nc1ccc(Cc2cccc(OC)c2)cc1
Show InChI InChI=1S/C18H21NO2/c1-3-5-18(20)19-16-10-8-14(9-11-16)12-15-6-4-7-17(13-15)21-2/h4,6-11,13H,3,5,12H2,1-2H3,(H,19,20)
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0.120n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142214
PNG
(CHEMBL7832 | N-{4-[(3-Methoxy-phenyl)-methyl-amino...)
Show SMILES CCC(=O)Nc1ccc(cc1)N(C)c1cccc(OC)c1
Show InChI InChI=1S/C17H20N2O2/c1-4-17(20)18-13-8-10-14(11-9-13)19(2)15-6-5-7-16(12-15)21-3/h5-12H,4H2,1-3H3,(H,18,20)
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0.170n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142202
PNG
(CHEMBL7771 | N-[4-(3-Methoxy-phenylsulfanyl)-pheny...)
Show SMILES CCCC(=O)Nc1ccc(Sc2cccc(OC)c2)cc1
Show InChI InChI=1S/C17H19NO2S/c1-3-5-17(19)18-13-8-10-15(11-9-13)21-16-7-4-6-14(12-16)20-2/h4,6-12H,3,5H2,1-2H3,(H,18,19)
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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 affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142220
PNG
(CHEMBL8168 | N-{4-[(3-Methoxy-phenyl)-methyl-amino...)
Show SMILES COc1cccc(c1)N(C)c1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C16H18N2O2/c1-12(19)17-13-7-9-14(10-8-13)18(2)15-5-4-6-16(11-15)20-3/h4-11H,1-3H3,(H,17,19)
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0.230n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
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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0.320n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142198
PNG
(CHEMBL7229 | N-[4-(3-Methoxy-phenylamino)-phenyl]-...)
Show SMILES CCCC(=O)Nc1ccc(Nc2cccc(OC)c2)cc1
Show InChI InChI=1S/C17H20N2O2/c1-3-5-17(20)19-14-10-8-13(9-11-14)18-15-6-4-7-16(12-15)21-2/h4,6-12,18H,3,5H2,1-2H3,(H,19,20)
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0.390n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142197
PNG
(CHEMBL7807 | N-{4-[(2,3-Dihydro-benzofuran-4-yl)-m...)
Show SMILES CCCC(=O)Nc1ccc(cc1)N(C)c1cccc2OCCc12
Show InChI InChI=1S/C19H22N2O2/c1-3-5-19(22)20-14-8-10-15(11-9-14)21(2)17-6-4-7-18-16(17)12-13-23-18/h4,6-11H,3,5,12-13H2,1-2H3,(H,20,22)
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0.490n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
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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0.530n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142228
PNG
(CHEMBL7700 | N-[4-(2,3-Dihydro-benzofuran-4-yloxy)...)
Show SMILES CCCC(=O)Nc1ccc(Oc2cccc3OCCc23)cc1
Show InChI InChI=1S/C18H19NO3/c1-2-4-18(20)19-13-7-9-14(10-8-13)22-17-6-3-5-16-15(17)11-12-21-16/h3,5-10H,2,4,11-12H2,1H3,(H,19,20)
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0.680n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142204
PNG
(CHEMBL8169 | N-[4-(2,3-Dihydro-benzofuran-4-ylmeth...)
Show SMILES CCCC(=O)Nc1ccc(Cc2cccc3OCCc23)cc1
Show InChI InChI=1S/C19H21NO2/c1-2-4-19(21)20-16-9-7-14(8-10-16)13-15-5-3-6-18-17(15)11-12-22-18/h3,5-10H,2,4,11-13H2,1H3,(H,20,21)
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0.710n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142215
PNG
(CHEMBL7650 | Pentanoic acid [4-(3-methoxy-phenoxy)...)
Show SMILES CCCCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
Show InChI InChI=1S/C18H21NO3/c1-3-4-8-18(20)19-14-9-11-15(12-10-14)22-17-7-5-6-16(13-17)21-2/h5-7,9-13H,3-4,8H2,1-2H3,(H,19,20)
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0.75n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142208
PNG
(CHEMBL7599 | N-[4-(3-Methoxy-phenoxy)-phenyl]-buty...)
Show SMILES CCCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
Show InChI InChI=1S/C17H19NO3/c1-3-5-17(19)18-13-8-10-14(11-9-13)21-16-7-4-6-15(12-16)20-2/h4,6-12H,3,5H2,1-2H3,(H,18,19)
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0.75n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142201
PNG
(CHEMBL7875 | N-(4-Benzofuran-4-ylmethyl-phenyl)-bu...)
Show SMILES CCCC(=O)Nc1ccc(Cc2cccc3occc23)cc1
Show InChI InChI=1S/C19H19NO2/c1-2-4-19(21)20-16-9-7-14(8-10-16)13-15-5-3-6-18-17(15)11-12-22-18/h3,5-12H,2,4,13H2,1H3,(H,20,21)
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0.780n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142214
PNG
(CHEMBL7832 | N-{4-[(3-Methoxy-phenyl)-methyl-amino...)
Show SMILES CCC(=O)Nc1ccc(cc1)N(C)c1cccc(OC)c1
Show InChI InChI=1S/C17H20N2O2/c1-4-17(20)18-13-8-10-14(11-9-13)19(2)15-6-5-7-16(12-15)21-3/h5-12H,4H2,1-3H3,(H,18,20)
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142200
PNG
(CHEMBL266549 | N-{4-[(3-Methoxy-phenyl)-methyl-ami...)
Show SMILES CCCC(=O)Nc1ccc(cc1)N(C)c1cccc(OC)c1
Show InChI InChI=1S/C18H22N2O2/c1-4-6-18(21)19-14-9-11-15(12-10-14)20(2)16-7-5-8-17(13-16)22-3/h5,7-13H,4,6H2,1-3H3,(H,19,21)
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1.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142219
PNG
(CHEMBL7215 | N-[4-(3-Methoxy-phenylamino)-phenyl]-...)
Show SMILES CCC(=O)Nc1ccc(Nc2cccc(OC)c2)cc1
Show InChI InChI=1S/C16H18N2O2/c1-3-16(19)18-13-9-7-12(8-10-13)17-14-5-4-6-15(11-14)20-2/h4-11,17H,3H2,1-2H3,(H,18,19)
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1.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142213
PNG
((E)-But-2-enoic acid [4-(3-methoxy-phenoxy)-phenyl...)
Show SMILES COc1cccc(Oc2ccc(NC(=O)\C=C\C)cc2)c1
Show InChI InChI=1S/C17H17NO3/c1-3-5-17(19)18-13-8-10-14(11-9-13)21-16-7-4-6-15(12-16)20-2/h3-12H,1-2H3,(H,18,19)/b5-3+
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2.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50109179
PNG
(4-[3-(3-{3-[4-(3-Hydroxy-phenyl)-piperidin-1-yl]-p...)
Show SMILES COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1cccc(NC(=O)NCCCN2CCC(CC2)c2cccc(O)c2)c1 |c:13,t:10|
Show InChI InChI=1S/C32H40N4O6/c1-20-27(30(38)41-3)29(28(21(2)34-20)31(39)42-4)24-9-5-10-25(18-24)35-32(40)33-14-7-15-36-16-12-22(13-17-36)23-8-6-11-26(37)19-23/h5-6,8-11,18-19,22,27,29,37H,7,12-17H2,1-4H3,(H2,33,35,40)
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2.70n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane


Bioorg Med Chem Lett 12: 379-82 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5DZ8
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50109122
PNG
(4-[3-(3-{3-[4-(3-Methoxy-phenyl)-piperidin-1-yl]-p...)
Show SMILES COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1cccc(NC(=O)NCCCN2CCC(CC2)c2cccc(OC)c2)c1 |c:13,t:10|
Show InChI InChI=1S/C33H42N4O6/c1-21-28(31(38)42-4)30(29(22(2)35-21)32(39)43-5)25-10-6-11-26(19-25)36-33(40)34-15-8-16-37-17-13-23(14-18-37)24-9-7-12-27(20-24)41-3/h6-7,9-12,19-20,23,28,30H,8,13-18H2,1-5H3,(H2,34,36,40)
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3.30n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane


Bioorg Med Chem Lett 12: 379-82 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5DZ8
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398864
PNG
(CHEMBL2178164)
Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CN2CCC2)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C25H26Cl2N6O3S/c1-14-21(22(32-37-14)16-4-6-17(36-2)7-5-16)24(35)31-25(28)29-12-15-10-18(26)23(19(27)11-15)30-20(34)13-33-8-3-9-33/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,30,34)(H3,28,29,31,35)
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4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50109188
PNG
(4-[3-(3-{3-[4-(2-Methoxy-phenyl)-piperidin-1-yl]-p...)
Show SMILES COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1cccc(NC(=O)NCCCN2CCC(CC2)c2ccccc2OC)c1 |c:13,t:10|
Show InChI InChI=1S/C33H42N4O6/c1-21-28(31(38)42-4)30(29(22(2)35-21)32(39)43-5)24-10-8-11-25(20-24)36-33(40)34-16-9-17-37-18-14-23(15-19-37)26-12-6-7-13-27(26)41-3/h6-8,10-13,20,23,28,30H,9,14-19H2,1-5H3,(H2,34,36,40)
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4.10n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane


Bioorg Med Chem Lett 12: 379-82 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5DZ8
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142203
PNG
(CHEMBL8094 | N-[4-(3-Methoxy-phenoxy)-phenyl]-acet...)
Show SMILES COc1cccc(Oc2ccc(NC(C)=O)cc2)c1
Show InChI InChI=1S/C15H15NO3/c1-11(17)16-12-6-8-13(9-7-12)19-15-5-3-4-14(10-15)18-2/h3-10H,1-2H3,(H,16,17)
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4.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142210
PNG
(CHEMBL268165 | N-[4-(3-Methoxy-phenylamino)-phenyl...)
Show SMILES COc1cccc(Nc2ccc(NC(C)=O)cc2)c1
Show InChI InChI=1S/C15H16N2O2/c1-11(18)16-12-6-8-13(9-7-12)17-14-4-3-5-15(10-14)19-2/h3-10,17H,1-2H3,(H,16,18)
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4.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142225
PNG
(CHEMBL8032 | N-[4-(Benzo[1,3]dioxol-4-yloxy)-pheny...)
Show SMILES CCCC(=O)Nc1ccc(Oc2cccc3OCCOc23)cc1
Show InChI InChI=1S/C18H19NO4/c1-2-4-17(20)19-13-7-9-14(10-8-13)23-16-6-3-5-15-18(16)22-12-11-21-15/h3,5-10H,2,4,11-12H2,1H3,(H,19,20)
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4.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142227
PNG
(CHEMBL7567 | Cyclopropanecarboxylic acid {4-[(3-me...)
Show SMILES COc1cccc(c1)N(C)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C18H20N2O2/c1-20(16-4-3-5-17(12-16)22-2)15-10-8-14(9-11-15)19-18(21)13-6-7-13/h3-5,8-13H,6-7H2,1-2H3,(H,19,21)
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4.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398882
PNG
(CHEMBL2178180)
Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(C)=O)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C22H21Cl2N5O3S/c1-11-18(19(29-33-11)14-4-6-15(32-3)7-5-14)21(31)28-22(25)26-10-13-8-16(23)20(17(24)9-13)27-12(2)30/h4-9H,10H2,1-3H3,(H,27,30)(H3,25,26,28,31)
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398863
PNG
(CHEMBL2178165)
Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CN2CCC2)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C26H29ClN6O3S/c1-15-11-17(12-20(27)23(15)30-21(34)14-33-9-4-10-33)13-29-26(28)31-25(35)22-16(2)37-32-24(22)18-5-7-19(36-3)8-6-18/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,30,34)(H3,28,29,31,35)
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142223
PNG
(CHEMBL7990 | N-{4-[(3-Methoxy-phenyl)-methyl-amino...)
Show SMILES COc1cccc(c1)N(C)c1ccc(NC(=O)C(C)C)cc1
Show InChI InChI=1S/C18H22N2O2/c1-13(2)18(21)19-14-8-10-15(11-9-14)20(3)16-6-5-7-17(12-16)22-4/h5-13H,1-4H3,(H,19,21)
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5.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142226
PNG
(2-Methoxy-N-[4-(3-methoxy-phenoxy)-phenyl]-acetami...)
Show SMILES COCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
Show InChI InChI=1S/C16H17NO4/c1-19-11-16(18)17-12-6-8-13(9-7-12)21-15-5-3-4-14(10-15)20-2/h3-10H,11H2,1-2H3,(H,17,18)
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5.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398868
PNG
(CHEMBL2178195)
Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CNCc2ccccc2)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C29H28Cl2N6O3S/c1-17-25(26(37-41-17)20-8-10-21(40-2)11-9-20)28(39)36-29(32)34-15-19-12-22(30)27(23(31)13-19)35-24(38)16-33-14-18-6-4-3-5-7-18/h3-13,33H,14-16H2,1-2H3,(H,35,38)(H3,32,34,36,39)
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142217
PNG
(CHEMBL266970 | N-[4-(3-Methoxy-phenoxy)-phenyl]-pr...)
Show SMILES CCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
Show InChI InChI=1S/C16H17NO3/c1-3-16(18)17-12-7-9-13(10-8-12)20-15-6-4-5-14(11-15)19-2/h4-11H,3H2,1-2H3,(H,17,18)
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6.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142218
PNG
(CHEMBL7556 | {4-[(3-Methoxy-phenyl)-methyl-amino]-...)
Show SMILES CCOC(=O)Nc1ccc(cc1)N(C)c1cccc(OC)c1
Show InChI InChI=1S/C17H20N2O3/c1-4-22-17(20)18-13-8-10-14(11-9-13)19(2)15-6-5-7-16(12-15)21-3/h5-12H,4H2,1-3H3,(H,18,20)
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7.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50109182
PNG
(4-(3-{3-[3-(4-Cyclohexyl-piperidin-1-yl)-propyl]-u...)
Show SMILES COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1cccc(NC(=O)NCCCN2CCC(CC2)C2CCCCC2)c1 |c:13,t:10|
Show InChI InChI=1S/C32H46N4O5/c1-21-27(30(37)40-3)29(28(22(2)34-21)31(38)41-4)25-12-8-13-26(20-25)35-32(39)33-16-9-17-36-18-14-24(15-19-36)23-10-6-5-7-11-23/h8,12-13,20,23-24,27,29H,5-7,9-11,14-19H2,1-4H3,(H2,33,35,39)
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9.5n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane


Bioorg Med Chem Lett 12: 379-82 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5DZ8
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398883
PNG
(CHEMBL2178179)
Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(C)=O)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C22H21Cl2N5O4/c1-11-18(19(29-33-11)14-4-6-15(32-3)7-5-14)21(31)28-22(25)26-10-13-8-16(23)20(17(24)9-13)27-12(2)30/h4-9H,10H2,1-3H3,(H,27,30)(H3,25,26,28,31)
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398866
PNG
(CHEMBL2178162)
Show SMILES CCNCC(=O)Nc1c(Cl)cc(CN=C(N)NC(=O)c2c(C)snc2-c2ccc(OC)cc2)cc1Cl |w:13.12|
Show InChI InChI=1S/C24H26Cl2N6O3S/c1-4-28-12-19(33)30-22-17(25)9-14(10-18(22)26)11-29-24(27)31-23(34)20-13(2)36-32-21(20)15-5-7-16(35-3)8-6-15/h5-10,28H,4,11-12H2,1-3H3,(H,30,33)(H3,27,29,31,34)
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398867
PNG
(CHEMBL2178161)
Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CNCc2ccccc2)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C30H31ClN6O3S/c1-18-13-21(14-24(31)27(18)35-25(38)17-33-15-20-7-5-4-6-8-20)16-34-30(32)36-29(39)26-19(2)41-37-28(26)22-9-11-23(40-3)12-10-22/h4-14,33H,15-17H2,1-3H3,(H,35,38)(H3,32,34,36,39)
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142211
PNG
(CHEMBL7637 | N-[4-(3-Methoxy-benzenesulfonyl)-phen...)
Show SMILES CCCC(=O)Nc1ccc(cc1)S(=O)(=O)c1cccc(OC)c1
Show InChI InChI=1S/C17H19NO4S/c1-3-5-17(19)18-13-8-10-15(11-9-13)23(20,21)16-7-4-6-14(12-16)22-2/h4,6-12H,3,5H2,1-2H3,(H,18,19)
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50109186
PNG
(2,6-Dimethyl-4-(3-{3-[3-(4-phenyl-piperidin-1-yl)-...)
Show SMILES COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1cccc(NC(=O)NCCCN2CCC(CC2)c2ccccc2)c1 |c:13,t:10|
Show InChI InChI=1S/C32H40N4O5/c1-21-27(30(37)40-3)29(28(22(2)34-21)31(38)41-4)25-12-8-13-26(20-25)35-32(39)33-16-9-17-36-18-14-24(15-19-36)23-10-6-5-7-11-23/h5-8,10-13,20,24,27,29H,9,14-19H2,1-4H3,(H2,33,35,39)
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10n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane


Bioorg Med Chem Lett 12: 379-82 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5DZ8
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142231
PNG
(CHEMBL7867 | N-[4-(3-Methoxy-benzyl)-phenyl]-butyr...)
Show SMILES CCCC(=O)Nc1ccc(Cc2cccc(OC)c2)cc1
Show InChI InChI=1S/C18H21NO2/c1-3-5-18(20)19-16-10-8-14(9-11-16)12-15-6-4-7-17(13-15)21-2/h4,6-11,13H,3,5,12H2,1-2H3,(H,19,20)
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11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50109185
PNG
(4-[3-(3-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-p...)
Show SMILES COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1cccc(NC(=O)NCCCN2CCN(CC2)c2ccccc2OC)c1 |c:13,t:10|
Show InChI InChI=1S/C32H41N5O6/c1-21-27(30(38)42-4)29(28(22(2)34-21)31(39)43-5)23-10-8-11-24(20-23)35-32(40)33-14-9-15-36-16-18-37(19-17-36)25-12-6-7-13-26(25)41-3/h6-8,10-13,20,27,29H,9,14-19H2,1-5H3,(H2,33,35,40)
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12n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane


Bioorg Med Chem Lett 12: 379-82 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5DZ8
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142227
PNG
(CHEMBL7567 | Cyclopropanecarboxylic acid {4-[(3-me...)
Show SMILES COc1cccc(c1)N(C)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C18H20N2O2/c1-20(16-4-3-5-17(12-16)22-2)15-10-8-14(9-11-15)19-18(21)13-6-7-13/h3-5,8-13H,6-7H2,1-2H3,(H,19,21)
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12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142221
PNG
(CHEMBL7673 | Cyclopropanecarboxylic acid [4-(3-met...)
Show SMILES COc1cccc(Oc2ccc(NC(=O)C3CC3)cc2)c1
Show InChI InChI=1S/C17H17NO3/c1-20-15-3-2-4-16(11-15)21-14-9-7-13(8-10-14)18-17(19)12-5-6-12/h2-4,7-12H,5-6H2,1H3,(H,18,19)
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13n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142224
PNG
(CHEMBL7708 | N-[4-(3-Methoxy-phenoxy)-phenyl]-3-me...)
Show SMILES COc1cccc(Oc2ccc(NC(=O)CC(C)C)cc2)c1
Show InChI InChI=1S/C18H21NO3/c1-13(2)11-18(20)19-14-7-9-15(10-8-14)22-17-6-4-5-16(12-17)21-3/h4-10,12-13H,11H2,1-3H3,(H,19,20)
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15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50060728
PNG
((R)-2-(2,2-diphenylacetamido)-5-guanidino-N-(4-hyd...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6](-c1ccccc1)-c1ccccc1)-[#6](=O)-[#7]-[#6]-c1ccc(-[#8])cc1 |r|
Show InChI InChI=1S/C27H31N5O3/c28-27(29)30-17-7-12-23(25(34)31-18-19-13-15-22(33)16-14-19)32-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,33H,7,12,17-18H2,(H,31,34)(H,32,35)(H4,28,29,30)/t23-/m1/s1
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15n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane


Bioorg Med Chem Lett 12: 379-82 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5DZ8
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50386376
PNG
(CHEMBL2046865)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6](-c1ccccc1)-c1ccccc1)-[#6](=O)-[#6]-[#6]-c1ccc(-[#8])cc1 |r|
Show InChI InChI=1S/C29H34N4O3/c30-29(31)32-20-8-7-13-25(26(35)19-16-21-14-17-24(34)18-15-21)33-28(36)27(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-12,14-15,17-18,25,27,34H,7-8,13,16,19-20H2,(H,33,36)(H4,30,31,32)/t25-/m1/s1
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]peptideYY from NPY1 receptor in human SK-N-MC cells after 1 hr by scintillation counting


ACS Med Chem Lett 3: 222-226 (2012)


Article DOI: 10.1021/ml200265m
BindingDB Entry DOI: 10.7270/Q2ZP475V
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50142228
PNG
(CHEMBL7700 | N-[4-(2,3-Dihydro-benzofuran-4-yloxy)...)
Show SMILES CCCC(=O)Nc1ccc(Oc2cccc3OCCc23)cc1
Show InChI InChI=1S/C18H19NO3/c1-2-4-18(20)19-13-7-9-14(10-8-13)22-17-6-3-5-16-15(17)11-12-21-16/h3,5-10H,2,4,11-12H2,1H3,(H,19,20)
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18n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1023-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.030
BindingDB Entry DOI: 10.7270/Q2HT2NSG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398870
PNG
(CHEMBL2178193)
Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CN(C)C)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C24H26Cl2N6O3S/c1-13-20(21(31-36-13)15-5-7-16(35-4)8-6-15)23(34)30-24(27)28-11-14-9-17(25)22(18(26)10-14)29-19(33)12-32(2)3/h5-10H,11-12H2,1-4H3,(H,29,33)(H3,27,28,30,34)
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20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398881
PNG
(CHEMBL2178181)
Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(C)=O)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C23H24ClN5O3S/c1-12-9-15(10-18(24)20(12)27-14(3)30)11-26-23(25)28-22(31)19-13(2)33-29-21(19)16-5-7-17(32-4)8-6-16/h5-10H,11H2,1-4H3,(H,27,30)(H3,25,26,28,31)
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20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
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