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Compile Data Set for Download or QSAR

Found 1352 hits with Last Name = 'guo' and Initial = 't'   
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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50174573
PNG
(CHEMBL3808477)
Show SMILES Clc1ccc2C(=O)CC(C(=O)N3CCc4ccccc4C3CN3CCCC3)c2c1
Show InChI InChI=1/C24H25ClN2O2/c25-17-7-8-19-20(13-17)21(14-23(19)28)24(29)27-12-9-16-5-1-2-6-18(16)22(27)15-26-10-3-4-11-26/h1-2,5-8,13,21-22H,3-4,9-12,14-15H2
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0.0330n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting ana...


Bioorg Med Chem 24: 2964-2970 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DTT
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50169371
PNG
(1-[4-(3'-Cyano-biphenyl-4-yl)-1-cyclopropylmethyl-...)
Show SMILES Clc1cc(Cl)cc(NC(=O)NCC2(CCN(CC3CC3)CC2)c2ccc(cc2)-c2cccc(c2)C#N)c1
Show InChI InChI=1S/C30H30Cl2N4O/c31-26-15-27(32)17-28(16-26)35-29(37)34-20-30(10-12-36(13-11-30)19-21-4-5-21)25-8-6-23(7-9-25)24-3-1-2-22(14-24)18-33/h1-3,6-9,14-17,21H,4-5,10-13,19-20H2,(H2,34,35,37)
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0.170n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Ability to displace [125-I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells


Bioorg Med Chem Lett 15: 3696-700 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.085
BindingDB Entry DOI: 10.7270/Q2ZS2W16
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50169377
PNG
(1-[4-(3'-Cyano-biphenyl-4-yl)-1-propyl-piperidin-4...)
Show SMILES CCCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(CC1)c1ccc(cc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C29H30Cl2N4O/c1-2-12-35-13-10-29(11-14-35,20-33-28(36)34-27-17-25(30)16-26(31)18-27)24-8-6-22(7-9-24)23-5-3-4-21(15-23)19-32/h3-9,15-18H,2,10-14,20H2,1H3,(H2,33,34,36)
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0.310n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Ability to displace [125-I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells


Bioorg Med Chem Lett 15: 3696-700 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.085
BindingDB Entry DOI: 10.7270/Q2ZS2W16
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50169374
PNG
(1-[4-(3'-Cyano-biphenyl-4-yl)-1-(2-methoxy-ethyl)-...)
Show SMILES COCCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(CC1)c1ccc(cc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C29H30Cl2N4O2/c1-37-14-13-35-11-9-29(10-12-35,20-33-28(36)34-27-17-25(30)16-26(31)18-27)24-7-5-22(6-8-24)23-4-2-3-21(15-23)19-32/h2-8,15-18H,9-14,20H2,1H3,(H2,33,34,36)
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0.410n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Ability to displace [125-I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells


Bioorg Med Chem Lett 15: 3696-700 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.085
BindingDB Entry DOI: 10.7270/Q2ZS2W16
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50169390
PNG
(1-[4-(3'-Cyano-biphenyl-4-yl)-1-isopropyl-piperidi...)
Show SMILES CC(C)N1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(CC1)c1ccc(cc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C29H30Cl2N4O/c1-20(2)35-12-10-29(11-13-35,19-33-28(36)34-27-16-25(30)15-26(31)17-27)24-8-6-22(7-9-24)23-5-3-4-21(14-23)18-32/h3-9,14-17,20H,10-13,19H2,1-2H3,(H2,33,34,36)
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0.450n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Ability to displace [125-I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells


Bioorg Med Chem Lett 15: 3696-700 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.085
BindingDB Entry DOI: 10.7270/Q2ZS2W16
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50169389
PNG
(1-[4-(3'-Cyano-biphenyl-4-yl)-1-cyclopentyl-piperi...)
Show SMILES Clc1cc(Cl)cc(NC(=O)NCC2(CCN(CC2)C2CCCC2)c2ccc(cc2)-c2cccc(c2)C#N)c1
Show InChI InChI=1S/C31H32Cl2N4O/c32-26-17-27(33)19-28(18-26)36-30(38)35-21-31(12-14-37(15-13-31)29-6-1-2-7-29)25-10-8-23(9-11-25)24-5-3-4-22(16-24)20-34/h3-5,8-11,16-19,29H,1-2,6-7,12-15,21H2,(H2,35,36,38)
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0.630n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Ability to displace [125-I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells


Bioorg Med Chem Lett 15: 3696-700 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.085
BindingDB Entry DOI: 10.7270/Q2ZS2W16
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317048
PNG
(CHEMBL1097342 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C35H42F2N4O6S/c1-22-6-4-8-30(14-22)48(45,46)40-11-9-38-32(20-40)33(42)31(17-24-15-27(36)19-28(37)16-24)39-34(43)25-12-23(2)13-26(18-25)35(44)41-10-5-7-29(41)21-47-3/h4,6,8,12-16,18-19,29,31-33,38,42H,5,7,9-11,17,20-21H2,1-3H3,(H,39,43)/t29-,31+,32-,33+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50168805
PNG
(1-[2-(3'-Cyano-biphenyl-4-yl)-4-dimethylamino-buty...)
Show SMILES CN(C)CCC(CNC(=O)Nc1ccc(F)c(F)c1)c1ccc(cc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C26H26F2N4O/c1-32(2)13-12-22(17-30-26(33)31-23-10-11-24(27)25(28)15-23)20-8-6-19(7-9-20)21-5-3-4-18(14-21)16-29/h3-11,14-15,22H,12-13,17H2,1-2H3,(H2,30,31,33)
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0.840n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibitiory constant towards Human melanin-concentrating hormone receptor


Bioorg Med Chem Lett 15: 3691-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.039
BindingDB Entry DOI: 10.7270/Q2X066KC
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50168812
PNG
(1-[2-(3'-Cyano-biphenyl-4-yl)-4-dimethylamino-buty...)
Show SMILES CN(C)CCC(CNC(=O)Nc1cc(F)cc(F)c1)c1ccc(cc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C26H26F2N4O/c1-32(2)11-10-22(17-30-26(33)31-25-14-23(27)13-24(28)15-25)20-8-6-19(7-9-20)21-5-3-4-18(12-21)16-29/h3-9,12-15,22H,10-11,17H2,1-2H3,(H2,30,31,33)
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0.880n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibitiory constant towards Human melanin-concentrating hormone receptor


Bioorg Med Chem Lett 15: 3691-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.039
BindingDB Entry DOI: 10.7270/Q2X066KC
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50174570
PNG
(CHEMBL3808824)
Show SMILES [I-].CCCC[N+]1(CC2N(CCc3ccccc23)C(=O)C2CC(=O)c3ccc(Cl)cc23)CCCC1
Show InChI InChI=1/C28H34ClN2O2.HI/c1-2-3-14-31(15-6-7-16-31)19-26-22-9-5-4-8-20(22)12-13-30(26)28(33)25-18-27(32)23-11-10-21(29)17-24(23)25;/h4-5,8-11,17,25-26H,2-3,6-7,12-16,18-19H2,1H3;1H/q+1;/p-1
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0.940n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting ana...


Bioorg Med Chem 24: 2964-2970 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DTT
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50169393
PNG
(1-(4-Chloro-3-trifluoromethyl-phenyl)-3-[4-(3'-cya...)
Show SMILES CN1CCC(CNC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)(CC1)c1ccc(cc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C28H26ClF3N4O/c1-36-13-11-27(12-14-36,22-7-5-20(6-8-22)21-4-2-3-19(15-21)17-33)18-34-26(37)35-23-9-10-25(29)24(16-23)28(30,31)32/h2-10,15-16H,11-14,18H2,1H3,(H2,34,35,37)
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0.980n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Ability to displace [125-I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells


Bioorg Med Chem Lett 15: 3696-700 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.085
BindingDB Entry DOI: 10.7270/Q2ZS2W16
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50168825
PNG
(1-(3-Chloro-4-fluoro-phenyl)-3-[2-(3'-cyano-biphen...)
Show SMILES CN(C)CCC(CNC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(cc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C26H26ClFN4O/c1-32(2)13-12-22(17-30-26(33)31-23-10-11-25(28)24(27)15-23)20-8-6-19(7-9-20)21-5-3-4-18(14-21)16-29/h3-11,14-15,22H,12-13,17H2,1-2H3,(H2,30,31,33)
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0.980n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery Inc.

Curated by ChEMBL


Assay Description
Inhibition of 125I-MCH binding to human MCH-R1 expressed in CHO cell membranes


Bioorg Med Chem Lett 17: 1718-21 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.080
BindingDB Entry DOI: 10.7270/Q26H4H3Q
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50168825
PNG
(1-(3-Chloro-4-fluoro-phenyl)-3-[2-(3'-cyano-biphen...)
Show SMILES CN(C)CCC(CNC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(cc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C26H26ClFN4O/c1-32(2)13-12-22(17-30-26(33)31-23-10-11-25(28)24(27)15-23)20-8-6-19(7-9-20)21-5-3-4-18(14-21)16-29/h3-11,14-15,22H,12-13,17H2,1-2H3,(H2,30,31,33)
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0.980n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibitiory constant towards Human melanin-concentrating hormone receptor


Bioorg Med Chem Lett 15: 3691-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.039
BindingDB Entry DOI: 10.7270/Q2X066KC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317058
PNG
(CHEMBL1097351 | N-((1S,2S)-1-((R)-4-(5-chlorothiop...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccc(Cl)s1 |r|
Show InChI InChI=1S/C32H37ClF2N4O6S2/c1-19-10-21(15-22(11-19)32(42)39-8-3-4-25(39)18-45-2)31(41)37-26(14-20-12-23(34)16-24(35)13-20)30(40)27-17-38(9-7-36-27)47(43,44)29-6-5-28(33)46-29/h5-6,10-13,15-16,25-27,30,36,40H,3-4,7-9,14,17-18H2,1-2H3,(H,37,41)/t25-,26+,27-,30+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317060
PNG
(CHEMBL1097353 | N-((1S,2S)-1-((R)-4-(benzylsulfony...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H42F2N4O6S/c1-23-13-26(18-27(14-23)35(44)41-11-6-9-30(41)21-47-2)34(43)39-31(17-25-15-28(36)19-29(37)16-25)33(42)32-20-40(12-10-38-32)48(45,46)22-24-7-4-3-5-8-24/h3-5,7-8,13-16,18-19,30-33,38,42H,6,9-12,17,20-22H2,1-2H3,(H,39,43)/t30-,31+,32-,33+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317056
PNG
(CHEMBL1097349 | N-((1S,2S)-1-((R)-4-(3-chloropheny...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C34H39ClF2N4O6S/c1-21-11-23(16-24(12-21)34(44)41-9-4-6-28(41)20-47-2)33(43)39-30(15-22-13-26(36)18-27(37)14-22)32(42)31-19-40(10-8-38-31)48(45,46)29-7-3-5-25(35)17-29/h3,5,7,11-14,16-18,28,30-32,38,42H,4,6,8-10,15,19-20H2,1-2H3,(H,39,43)/t28-,30+,31-,32+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317055
PNG
(CHEMBL1097348 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C34H40F2N4O6S/c1-22-13-24(18-25(14-22)34(43)40-11-6-7-28(40)21-46-2)33(42)38-30(17-23-15-26(35)19-27(36)16-23)32(41)31-20-39(12-10-37-31)47(44,45)29-8-4-3-5-9-29/h3-5,8-9,13-16,18-19,28,30-32,37,41H,6-7,10-12,17,20-21H2,1-2H3,(H,38,42)/t28-,30+,31-,32+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50392835
PNG
(CHEMBL2151181)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:25|
Show InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
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<1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317051
PNG
(CHEMBL1097345 | N-[(1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1)N1CCCCS1(=O)=O |r|
Show InChI InChI=1S/C33H41F2N5O6S2/c1-3-36-27-17-24(18-28(20-27)40-10-4-5-12-47(40,43)44)33(42)38-30(16-23-14-25(34)19-26(35)15-23)32(41)31-21-39(11-9-37-31)48(45,46)29-8-6-7-22(2)13-29/h6-8,13-15,17-20,30-32,36-37,41H,3-5,9-12,16,21H2,1-2H3,(H,38,42)/t30-,31+,32-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317050
PNG
(1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1)N1CCCCS1(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C40H45F2N5O7S2/c1-26-9-8-12-35(17-26)56(53,54)46-15-13-43-37(25-46)38(48)36(20-28-18-32(41)24-33(42)19-28)45-40(50)31-21-30(39(49)44-27(2)29-10-4-3-5-11-29)22-34(23-31)47-14-6-7-16-55(47,51)52/h3-5,8-12,17-19,21-24,27,36-38,43,48H,6-7,13-16,20,25H2,1-2H3,(H,44,49)(H,45,50)/t27-,36+,37-,38+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317027
PNG
(CHEMBL1097321 | N1-((1S,2S)-3-(3,5-difluorophenyl)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C35H44F2N4O5S/c1-5-11-40(12-6-2)35(44)27-15-24(4)14-26(20-27)34(43)39-31(19-25-17-28(36)21-29(37)18-25)33(42)32-22-41(13-10-38-32)47(45,46)30-9-7-8-23(3)16-30/h7-9,14-18,20-21,31-33,38,42H,5-6,10-13,19,22H2,1-4H3,(H,39,43)/t31-,32+,33-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317052
PNG
(CHEMBL1097346 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C31H39F2N5O6S2/c1-5-34-25-15-22(16-26(18-25)37(3)45(4,41)42)31(40)36-28(14-21-12-23(32)17-24(33)13-21)30(39)29-19-38(10-9-35-29)46(43,44)27-8-6-7-20(2)11-27/h6-8,11-13,15-18,28-30,34-35,39H,5,9-10,14,19H2,1-4H3,(H,36,40)/t28-,29+,30-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50168791
PNG
(1-(3-Chloro-phenyl)-3-[2-(3'-cyano-biphenyl-4-yl)-...)
Show SMILES CN(C)CCC(CNC(=O)Nc1cccc(Cl)c1)c1ccc(cc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C26H27ClN4O/c1-31(2)14-13-23(18-29-26(32)30-25-8-4-7-24(27)16-25)21-11-9-20(10-12-21)22-6-3-5-19(15-22)17-28/h3-12,15-16,23H,13-14,18H2,1-2H3,(H2,29,30,32)
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1.10n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibitiory constant towards Human melanin-concentrating hormone receptor


Bioorg Med Chem Lett 15: 3691-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.039
BindingDB Entry DOI: 10.7270/Q2X066KC
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50168800
PNG
(1-[2-(3'-Cyano-biphenyl-4-yl)-4-dimethylamino-buty...)
Show SMILES CN(C)CCC(CNC(=O)Nc1cccc(F)c1)c1ccc(cc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C26H27FN4O/c1-31(2)14-13-23(18-29-26(32)30-25-8-4-7-24(27)16-25)21-11-9-20(10-12-21)22-6-3-5-19(15-22)17-28/h3-12,15-16,23H,13-14,18H2,1-2H3,(H2,29,30,32)
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1.20n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibitiory constant towards Human melanin-concentrating hormone receptor


Bioorg Med Chem Lett 15: 3691-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.039
BindingDB Entry DOI: 10.7270/Q2X066KC
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50169382
PNG
(1-[4-(3'-Cyano-biphenyl-4-yl)-1-cyclohexyl-piperid...)
Show SMILES Clc1cc(Cl)cc(NC(=O)NCC2(CCN(CC2)C2CCCCC2)c2ccc(cc2)-c2cccc(c2)C#N)c1
Show InChI InChI=1S/C32H34Cl2N4O/c33-27-18-28(34)20-29(19-27)37-31(39)36-22-32(13-15-38(16-14-32)30-7-2-1-3-8-30)26-11-9-24(10-12-26)25-6-4-5-23(17-25)21-35/h4-6,9-12,17-20,30H,1-3,7-8,13-16,22H2,(H2,36,37,39)
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1.20n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Ability to displace [125-I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells


Bioorg Med Chem Lett 15: 3696-700 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.085
BindingDB Entry DOI: 10.7270/Q2ZS2W16
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50169376
PNG
(1-[4-(3'-Cyano-biphenyl-4-yl)-1-methyl-piperidin-4...)
Show SMILES CN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(CC1)c1ccc(cc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C27H26Cl2N4O/c1-33-11-9-27(10-12-33,18-31-26(34)32-25-15-23(28)14-24(29)16-25)22-7-5-20(6-8-22)21-4-2-3-19(13-21)17-30/h2-8,13-16H,9-12,18H2,1H3,(H2,31,32,34)
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1.40n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Ability to displace [125-I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells


Bioorg Med Chem Lett 15: 3696-700 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.085
BindingDB Entry DOI: 10.7270/Q2ZS2W16
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50169396
PNG
(1-[4-(3'-Cyano-biphenyl-4-yl)-1-methyl-piperidin-4...)
Show SMILES CN1CCC(CNC(=O)Nc2ccc(F)c(F)c2)(CC1)c1ccc(cc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C27H26F2N4O/c1-33-13-11-27(12-14-33,18-31-26(34)32-23-9-10-24(28)25(29)16-23)22-7-5-20(6-8-22)21-4-2-3-19(15-21)17-30/h2-10,15-16H,11-14,18H2,1H3,(H2,31,32,34)
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1.40n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Ability to displace [125-I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells


Bioorg Med Chem Lett 15: 3696-700 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.085
BindingDB Entry DOI: 10.7270/Q2ZS2W16
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50169386
PNG
(1-[4-(3'-Cyano-biphenyl-4-yl)-1-methyl-piperidin-4...)
Show SMILES CN1CCC(CNC(=O)Nc2cccc(c2)C#N)(CC1)c1ccc(cc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C28H27N5O/c1-33-14-12-28(13-15-33,20-31-27(34)32-26-7-3-5-22(17-26)19-30)25-10-8-23(9-11-25)24-6-2-4-21(16-24)18-29/h2-11,16-17H,12-15,20H2,1H3,(H2,31,32,34)
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1.5n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Ability to displace [125-I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells


Bioorg Med Chem Lett 15: 3696-700 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.085
BindingDB Entry DOI: 10.7270/Q2ZS2W16
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392835
PNG
(CHEMBL2151181)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:25|
Show InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50174571
PNG
(CHEMBL3809310)
Show SMILES [Br-].Clc1ccc2C(=O)CC(C(=O)N3CCc4ccccc4C3C[N+]3(CC=C)CCCC3)c2c1
Show InChI InChI=1/C27H30ClN2O2.BrH/c1-2-13-30(14-5-6-15-30)18-25-21-8-4-3-7-19(21)11-12-29(25)27(32)24-17-26(31)22-10-9-20(28)16-23(22)24;/h2-4,7-10,16,24-25H,1,5-6,11-15,17-18H2;1H/q+1;/p-1
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1.90n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting ana...


Bioorg Med Chem 24: 2964-2970 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DTT
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50271627
PNG
(CHEMBL507651 | N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoi...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of cathepsin E


Bioorg Med Chem Lett 18: 3236-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.050
BindingDB Entry DOI: 10.7270/Q2PZ58MR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317057
PNG
(CHEMBL1097350 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C33H39F2N5O6S/c1-21-12-23(17-24(13-21)33(43)40-10-5-6-27(40)20-46-2)32(42)38-28(16-22-14-25(34)18-26(35)15-22)31(41)29-19-39(11-9-36-29)47(44,45)30-7-3-4-8-37-30/h3-4,7-8,12-15,17-18,27-29,31,36,41H,5-6,9-11,16,19-20H2,1-2H3,(H,38,42)/t27-,28+,29-,31+/m1/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317059
PNG
(CHEMBL1097352 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cn(C)cn1 |r|
Show InChI InChI=1S/C32H40F2N6O6S/c1-20-9-22(14-23(10-20)32(43)40-7-4-5-26(40)18-46-3)31(42)37-27(13-21-11-24(33)15-25(34)12-21)30(41)28-16-39(8-6-35-28)47(44,45)29-17-38(2)19-36-29/h9-12,14-15,17,19,26-28,30,35,41H,4-8,13,16,18H2,1-3H3,(H,37,42)/t26-,27+,28-,30+/m1/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50169387
PNG
(CHEMBL366703 | N-(4'-{4-[3-(3,5-Dichloro-phenyl)-u...)
Show SMILES CN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(CC1)c1ccc(cc1)-c1cccc(NC(C)=O)c1
Show InChI InChI=1S/C28H30Cl2N4O2/c1-19(35)32-25-5-3-4-21(14-25)20-6-8-22(9-7-20)28(10-12-34(2)13-11-28)18-31-27(36)33-26-16-23(29)15-24(30)17-26/h3-9,14-17H,10-13,18H2,1-2H3,(H,32,35)(H2,31,33,36)
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2.10n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Ability to displace [125-I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells


Bioorg Med Chem Lett 15: 3696-700 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.085
BindingDB Entry DOI: 10.7270/Q2ZS2W16
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50169388
PNG
(1-(3,5-Dichloro-phenyl)-3-[1-methanesulfonyl-4-(4-...)
Show SMILES CS(=O)(=O)N1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(CC1)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C25H26Cl2N4O3S/c1-35(33,34)31-11-8-25(9-12-31,17-29-24(32)30-23-14-21(26)13-22(27)15-23)20-6-4-18(5-7-20)19-3-2-10-28-16-19/h2-7,10,13-16H,8-9,11-12,17H2,1H3,(H2,29,30,32)
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2.20n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Ability to displace [125-I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells


Bioorg Med Chem Lett 15: 3696-700 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.085
BindingDB Entry DOI: 10.7270/Q2ZS2W16
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50169398
PNG
(1-[4-(3'-Cyano-biphenyl-4-yl)-1-methyl-piperidin-4...)
Show SMILES CN1CCC(CNC(=O)Nc2ccccc2)(CC1)c1ccc(cc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C27H28N4O/c1-31-16-14-27(15-17-31,20-29-26(32)30-25-8-3-2-4-9-25)24-12-10-22(11-13-24)23-7-5-6-21(18-23)19-28/h2-13,18H,14-17,20H2,1H3,(H2,29,30,32)
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2.20n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Ability to displace [125-I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells


Bioorg Med Chem Lett 15: 3696-700 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.085
BindingDB Entry DOI: 10.7270/Q2ZS2W16
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50168823
PNG
(1-[2-(3'-Cyano-biphenyl-4-yl)-4-dimethylamino-buty...)
Show SMILES CN(C)CCC(CNC(=O)Nc1ccccc1)c1ccc(cc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C26H28N4O/c1-30(2)16-15-24(19-28-26(31)29-25-9-4-3-5-10-25)22-13-11-21(12-14-22)23-8-6-7-20(17-23)18-27/h3-14,17,24H,15-16,19H2,1-2H3,(H2,28,29,31)
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2.40n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibitiory constant towards Human melanin-concentrating hormone receptor


Bioorg Med Chem Lett 15: 3691-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.039
BindingDB Entry DOI: 10.7270/Q2X066KC
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50169392
PNG
(1-[4-(3'-Chloro-biphenyl-4-yl)-1-methyl-piperidin-...)
Show SMILES CN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(CC1)c1ccc(cc1)-c1cccc(Cl)c1
Show InChI InChI=1S/C26H26Cl3N3O/c1-32-11-9-26(10-12-32,17-30-25(33)31-24-15-22(28)14-23(29)16-24)20-7-5-18(6-8-20)19-3-2-4-21(27)13-19/h2-8,13-16H,9-12,17H2,1H3,(H2,30,31,33)
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2.60n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Ability to displace [125-I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells


Bioorg Med Chem Lett 15: 3696-700 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.085
BindingDB Entry DOI: 10.7270/Q2ZS2W16
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50169370
PNG
(1-[4-(3'-Cyano-biphenyl-4-yl)-1-ethyl-piperidin-4-...)
Show SMILES CCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(CC1)c1ccc(cc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C28H28Cl2N4O/c1-2-34-12-10-28(11-13-34,19-32-27(35)33-26-16-24(29)15-25(30)17-26)23-8-6-21(7-9-23)22-5-3-4-20(14-22)18-31/h3-9,14-17H,2,10-13,19H2,1H3,(H2,32,33,35)
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2.60n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Ability to displace [125-I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells


Bioorg Med Chem Lett 15: 3696-700 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.085
BindingDB Entry DOI: 10.7270/Q2ZS2W16
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50168802
PNG
(1-[2-(3'-Cyano-biphenyl-4-yl)-4-methylamino-butyl]...)
Show SMILES CNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(cc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C25H24Cl2N4O/c1-29-10-9-21(16-30-25(32)31-24-13-22(26)12-23(27)14-24)19-7-5-18(6-8-19)20-4-2-3-17(11-20)15-28/h2-8,11-14,21,29H,9-10,16H2,1H3,(H2,30,31,32)
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2.60n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibitiory constant towards Human melanin-concentrating hormone receptor


Bioorg Med Chem Lett 15: 3691-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.039
BindingDB Entry DOI: 10.7270/Q2X066KC
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50184924
PNG
(1-((1S,2R,5S)-5-(4-cyanophenyl)bicyclo[3.1.0]hexan...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2ccc(cc2)C#N)C(=O)Nc2ccc(F)c(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C29H33F4N5O/c1-36-13-15-37(16-14-36)11-2-12-38(27(39)35-22-7-8-25(30)23(17-22)29(31,32)33)26-9-10-28(18-24(26)28)21-5-3-20(19-34)4-6-21/h3-8,17,24,26H,2,9-16,18H2,1H3,(H,35,39)/t24-,26-,28-/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery Inc.

Curated by ChEMBL


Assay Description
Inhibition of 125I-MCH binding to human MCH-R1 expressed in CHO cell membranes


Bioorg Med Chem Lett 17: 1718-21 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.080
BindingDB Entry DOI: 10.7270/Q26H4H3Q
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317049
PNG
(CHEMBL1097343 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)CCCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C31H42F2N4O6S/c1-21-6-3-8-26(14-21)44(41,42)36-13-11-34-28(19-36)31(40)27(17-22-15-23(32)18-24(33)16-22)35-29(38)9-4-10-30(39)37-12-5-7-25(37)20-43-2/h3,6,8,14-16,18,25,27-28,31,34,40H,4-5,7,9-13,17,19-20H2,1-2H3,(H,35,38)/t25-,27+,28-,31+/m1/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50271626
PNG
(CHEMBL509210 | N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxop...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31-,32-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317025
PNG
(CHEMBL1097319 | N'-{(1S,2S)-1-(3,5-difluorobenzyl)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C34H42F2N4O5S/c1-4-12-39(13-5-2)34(43)26-16-23(3)15-25(20-26)33(42)38-30(19-24-17-27(35)21-28(36)18-24)32(41)31-22-40(14-11-37-31)46(44,45)29-9-7-6-8-10-29/h6-10,15-18,20-21,30-32,37,41H,4-5,11-14,19,22H2,1-3H3,(H,38,42)/t30-,31+,32-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317037
PNG
(CHEMBL1097331 | N1-((1S,2S)-3-(3,5-difluorophenyl)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cnc(C)n1C |r|
Show InChI InChI=1S/C33H44F2N6O5S/c1-6-9-40(10-7-2)33(44)25-13-21(3)12-24(17-25)32(43)38-28(16-23-14-26(34)18-27(35)15-23)31(42)29-20-41(11-8-36-29)47(45,46)30-19-37-22(4)39(30)5/h12-15,17-19,28-29,31,36,42H,6-11,16,20H2,1-5H3,(H,38,43)/t28-,29+,31-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50168810
PNG
(1-[2-(3'-Cyano-biphenyl-4-yl)-4-cyclopentylamino-b...)
Show SMILES Clc1cc(Cl)cc(NC(=O)NCC(CCNC2CCCC2)c2ccc(cc2)-c2cccc(c2)C#N)c1
Show InChI InChI=1S/C29H30Cl2N4O/c30-25-15-26(31)17-28(16-25)35-29(36)34-19-24(12-13-33-27-6-1-2-7-27)22-10-8-21(9-11-22)23-5-3-4-20(14-23)18-32/h3-5,8-11,14-17,24,27,33H,1-2,6-7,12-13,19H2,(H2,34,35,36)
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3n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibitiory constant towards Human melanin-concentrating hormone receptor


Bioorg Med Chem Lett 15: 3691-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.039
BindingDB Entry DOI: 10.7270/Q2X066KC
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50169391
PNG
(1-(3,5-Dichloro-phenyl)-3-[1-methyl-4-(4-pyridin-3...)
Show SMILES CN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(CC1)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C25H26Cl2N4O/c1-31-11-8-25(9-12-31,17-29-24(32)30-23-14-21(26)13-22(27)15-23)20-6-4-18(5-7-20)19-3-2-10-28-16-19/h2-7,10,13-16H,8-9,11-12,17H2,1H3,(H2,29,30,32)
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3.10n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Ability to displace [125-I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells


Bioorg Med Chem Lett 15: 3696-700 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.085
BindingDB Entry DOI: 10.7270/Q2ZS2W16
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50174572
PNG
(CHEMBL3809782)
Show SMILES [Br-].Clc1ccc2C(=O)CC(C(=O)N3CCc4ccccc4C3C[N+]3(CC4CC4)CCCC3)c2c1
Show InChI InChI=1/C28H32ClN2O2.BrH/c29-21-9-10-23-24(15-21)25(16-27(23)32)28(33)30-12-11-20-5-1-2-6-22(20)26(30)18-31(13-3-4-14-31)17-19-7-8-19;/h1-2,5-6,9-10,15,19,25-26H,3-4,7-8,11-14,16-18H2;1H/q+1;/p-1
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3.60n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting ana...


Bioorg Med Chem 24: 2964-2970 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DTT
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50168810
PNG
(1-[2-(3'-Cyano-biphenyl-4-yl)-4-cyclopentylamino-b...)
Show SMILES Clc1cc(Cl)cc(NC(=O)NCC(CCNC2CCCC2)c2ccc(cc2)-c2cccc(c2)C#N)c1
Show InChI InChI=1S/C29H30Cl2N4O/c30-25-15-26(31)17-28(16-25)35-29(36)34-19-24(12-13-33-27-6-1-2-7-27)22-10-8-21(9-11-22)23-5-3-4-20(14-23)18-32/h3-5,8-11,14-17,24,27,33H,1-2,6-7,12-13,19H2,(H2,34,35,36)
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4n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibitiory constant towards Human melanin-concentrating hormone receptor


Bioorg Med Chem Lett 15: 3691-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.039
BindingDB Entry DOI: 10.7270/Q2X066KC
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50217060
PNG
(1-((1S,2S,5S)-5-(2-(aminomethyl)thiazol-5-yl)bicyc...)
Show SMILES C[C@H]1CN(CCCN([C@H]2CC[C@@]3(C[C@H]23)c2cnc(CN)s2)C(=O)Nc2cc(Cl)nc(Cl)c2)[C@H](C)CN1
Show InChI InChI=1S/C25H35Cl2N7OS/c1-15-14-33(16(2)12-29-15)6-3-7-34(24(35)31-17-8-21(26)32-22(27)9-17)19-4-5-25(10-18(19)25)20-13-30-23(11-28)36-20/h8-9,13,15-16,18-19,29H,3-7,10-12,14,28H2,1-2H3,(H,31,32,35)/t15-,16+,18+,19-,25-/m0/s1
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4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute K15 2545

Curated by ChEMBL


Assay Description
Antagonist activity at MCHR1


Bioorg Med Chem Lett 17: 4845-50 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.048
BindingDB Entry DOI: 10.7270/Q2V69J9H
More data for this
Ligand-Target Pair
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