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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 380.4
BDBM50168507
Wt: 368.4
BDBM50168508
Wt: 327.4
BDBM50168510
Wt: 350.4
BDBM50168511
Wt: 384.4
BDBM50168512
Wt: 370.3
BDBM50168524
Wt: 382.4
BDBM50168525
Wt: 372.8
BDBM50168528
Wt: 388.4
BDBM50168529
Wt: 354.8
BDBM50168530
Wt: 320.4
BDBM50168532
Purchase
Wt: 334.4
BDBM50168533
Wt: 397.4
BDBM50168541
Wt: 395.4
BDBM50192525
Wt: 392.4
BDBM50159261
Purchase
Displayed 1 to 15 (of 107 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 22 hits in this display   
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
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50168507
PNG
((E)-N-(1-cinnamylpiperidin-4-yl)-3,5-dimethoxybenz...)
Show SMILES COc1cc(OC)cc(c1)C(=O)NC1CCN(C\C=C\c2ccccc2)CC1
Show InChI InChI=1S/C23H28N2O3/c1-27-21-15-19(16-22(17-21)28-2)23(26)24-20-10-13-25(14-11-20)12-6-9-18-7-4-3-5-8-18/h3-9,15-17,20H,10-14H2,1-2H3,(H,24,26)/b9-6+
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12n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding activity against human MCH-R1


Bioorg Med Chem Lett 16: 5445-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.053
BindingDB Entry DOI: 10.7270/Q2CR5T0F
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50159261
PNG
(CHEMBL3787333)
Show SMILES CN(C)Cc1ccc(OC2CN(C2)C(=O)c2nnc(o2)-c2ccccc2)c(C)c1
Show InChI InChI=1S/C22H24N4O3/c1-15-11-16(12-25(2)3)9-10-19(15)28-18-13-26(14-18)22(27)21-24-23-20(29-21)17-7-5-4-6-8-17/h4-11,18H,12-14H2,1-3H3
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis


J Med Chem 59: 2497-511 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01654
BindingDB Entry DOI: 10.7270/Q23R0VSS
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50159261
PNG
(CHEMBL3787333)
Show SMILES CN(C)Cc1ccc(OC2CN(C2)C(=O)c2nnc(o2)-c2ccccc2)c(C)c1
Show InChI InChI=1S/C22H24N4O3/c1-15-11-16(12-25(2)3)9-10-19(15)28-18-13-26(14-18)22(27)21-24-23-20(29-21)17-7-5-4-6-8-17/h4-11,18H,12-14H2,1-3H3
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n/an/a 21n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins...


J Med Chem 59: 2497-511 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01654
BindingDB Entry DOI: 10.7270/Q23R0VSS
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50168508
PNG
(CHEMBL186469 | N-(1-Benzo[1,3]dioxol-5-ylmethyl-pi...)
Show SMILES COc1cccc(c1)C(=O)NC1CCCN(Cc2ccc3OCOc3c2)C1
Show InChI InChI=1S/C21H24N2O4/c1-25-18-6-2-4-16(11-18)21(24)22-17-5-3-9-23(13-17)12-15-7-8-19-20(10-15)27-14-26-19/h2,4,6-8,10-11,17H,3,5,9,12-14H2,1H3,(H,22,24)
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n/an/a 50n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration required for binding affinity against mouse MCHr1 competing human neuronal IMR32 cells receptor in a radiometric binding ass...


Bioorg Med Chem Lett 15: 3412-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.023
BindingDB Entry DOI: 10.7270/Q26D5SHR
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50168511
PNG
(3-Methoxy-N-[1-((E)-3-phenyl-allyl)-piperidin-4-yl...)
Show SMILES COc1cccc(c1)C(=O)NC1CCN(C\C=C\c2ccccc2)CC1
Show InChI InChI=1S/C22H26N2O2/c1-26-21-11-5-10-19(17-21)22(25)23-20-12-15-24(16-13-20)14-6-9-18-7-3-2-4-8-18/h2-11,17,20H,12-16H2,1H3,(H,23,25)/b9-6+
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n/an/a 50n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration required for binding affinity against mouse MCHr1 competing human neuronal IMR32 cells receptor in a radiometric binding ass...


Bioorg Med Chem Lett 15: 3412-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.023
BindingDB Entry DOI: 10.7270/Q26D5SHR
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50168528
PNG
(CHEMBL185843 | N-(1-Benzo[1,3]dioxol-5-ylmethyl-pi...)
Show SMILES Clc1cccc(c1)C(=O)NC1CCCN(Cc2ccc3OCOc3c2)C1
Show InChI InChI=1S/C20H21ClN2O3/c21-16-4-1-3-15(10-16)20(24)22-17-5-2-8-23(12-17)11-14-6-7-18-19(9-14)26-13-25-18/h1,3-4,6-7,9-10,17H,2,5,8,11-13H2,(H,22,24)
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n/an/a 110n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration required for binding affinity against mouse MCHr1 competing human neuronal IMR32 cells receptor in a radiometric binding ass...


Bioorg Med Chem Lett 15: 3412-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.023
BindingDB Entry DOI: 10.7270/Q26D5SHR
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50168530
PNG
(3-Chloro-N-[1-((E)-3-phenyl-allyl)-piperidin-4-yl]...)
Show SMILES Clc1cccc(c1)C(=O)NC1CCN(C\C=C\c2ccccc2)CC1
Show InChI InChI=1S/C21H23ClN2O/c22-19-10-4-9-18(16-19)21(25)23-20-11-14-24(15-12-20)13-5-8-17-6-2-1-3-7-17/h1-10,16,20H,11-15H2,(H,23,25)/b8-5+
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration required for binding affinity against mouse MCHr1 competing human neuronal IMR32 cells receptor in a radiometric binding ass...


Bioorg Med Chem Lett 15: 3412-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.023
BindingDB Entry DOI: 10.7270/Q26D5SHR
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50168525
PNG
(CHEMBL190775 | N-(1-Benzo[1,3]dioxol-5-ylmethyl-pi...)
Show SMILES COc1cc(ccc1C)C(=O)NC1CCCN(Cc2ccc3OCOc3c2)C1
Show InChI InChI=1S/C22H26N2O4/c1-15-5-7-17(11-20(15)26-2)22(25)23-18-4-3-9-24(13-18)12-16-6-8-19-21(10-16)28-14-27-19/h5-8,10-11,18H,3-4,9,12-14H2,1-2H3,(H,23,25)
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n/an/a 120n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration required for binding affinity against mouse MCHr1 competing human neuronal IMR32 cells receptor in a radiometric binding ass...


Bioorg Med Chem Lett 15: 3412-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.023
BindingDB Entry DOI: 10.7270/Q26D5SHR
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50168508
PNG
(CHEMBL186469 | N-(1-Benzo[1,3]dioxol-5-ylmethyl-pi...)
Show SMILES COc1cccc(c1)C(=O)NC1CCCN(Cc2ccc3OCOc3c2)C1
Show InChI InChI=1S/C21H24N2O4/c1-25-18-6-2-4-16(11-18)21(24)22-17-5-3-9-23(13-17)12-15-7-8-19-20(10-15)27-14-26-19/h2,4,6-8,10-11,17H,3,5,9,12-14H2,1H3,(H,22,24)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration required for functional antagonism of MCH mediated Ca+2 release competing human IMR32 cells receptor in a FLIPRTM based assa...


Bioorg Med Chem Lett 15: 3412-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.023
BindingDB Entry DOI: 10.7270/Q26D5SHR
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50168507
PNG
((E)-N-(1-cinnamylpiperidin-4-yl)-3,5-dimethoxybenz...)
Show SMILES COc1cc(OC)cc(c1)C(=O)NC1CCN(C\C=C\c2ccccc2)CC1
Show InChI InChI=1S/C23H28N2O3/c1-27-21-15-19(16-22(17-21)28-2)23(26)24-20-10-13-25(14-11-20)12-6-9-18-7-4-3-5-8-18/h3-9,15-17,20H,10-14H2,1-2H3,(H,24,26)/b9-6+
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n/an/a 170n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration required for binding affinity against mouse MCHr1 competing human neuronal IMR32 cells receptor in a radiometric binding ass...


Bioorg Med Chem Lett 15: 3412-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.023
BindingDB Entry DOI: 10.7270/Q26D5SHR
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50168541
PNG
(1-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-3...)
Show SMILES COc1ccccc1CNC(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C22H27N3O4/c1-27-19-5-3-2-4-17(19)13-23-22(26)24-18-8-10-25(11-9-18)14-16-6-7-20-21(12-16)29-15-28-20/h2-7,12,18H,8-11,13-15H2,1H3,(H2,23,24,26)
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n/an/a 230n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration required for binding affinity against mouse MCHr1 competing human neuronal IMR32 cells receptor in a radiometric binding ass...


Bioorg Med Chem Lett 15: 3412-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.023
BindingDB Entry DOI: 10.7270/Q26D5SHR
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50168529
PNG
(CHEMBL188655 | Naphthalene-2-carboxylic acid (1-be...)
Show SMILES O=C(NC1CCCN(Cc2ccc3OCOc3c2)C1)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H24N2O3/c27-24(20-9-8-18-4-1-2-5-19(18)13-20)25-21-6-3-11-26(15-21)14-17-7-10-22-23(12-17)29-16-28-22/h1-2,4-5,7-10,12-13,21H,3,6,11,14-16H2,(H,25,27)
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n/an/a 320n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration required for binding affinity against mouse MCHr1 competing human neuronal IMR32 cells receptor in a radiometric binding ass...


Bioorg Med Chem Lett 15: 3412-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.023
BindingDB Entry DOI: 10.7270/Q26D5SHR
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50168511
PNG
(3-Methoxy-N-[1-((E)-3-phenyl-allyl)-piperidin-4-yl...)
Show SMILES COc1cccc(c1)C(=O)NC1CCN(C\C=C\c2ccccc2)CC1
Show InChI InChI=1S/C22H26N2O2/c1-26-21-11-5-10-19(17-21)22(25)23-20-12-15-24(16-13-20)14-6-9-18-7-3-2-4-8-18/h2-11,17,20H,12-16H2,1H3,(H,23,25)/b9-6+
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n/an/a 560n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration required for functional antagonism of MCH mediated Ca+2 release competing human IMR32 cells receptor in a FLIPRTM based assa...


Bioorg Med Chem Lett 15: 3412-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.023
BindingDB Entry DOI: 10.7270/Q26D5SHR
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50192525
PNG
(3-acetamido-4-(3,4-dimethylphenoxy)-N-(2-(pyrrolid...)
Show SMILES CC(=O)Nc1cc(ccc1Oc1ccc(C)c(C)c1)C(=O)NCCN1CCCC1
Show InChI InChI=1S/C23H29N3O3/c1-16-6-8-20(14-17(16)2)29-22-9-7-19(15-21(22)25-18(3)27)23(28)24-10-13-26-11-4-5-12-26/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,24,28)(H,25,27)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA


Bioorg Med Chem Lett 16: 5066-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.040
BindingDB Entry DOI: 10.7270/Q2FJ2GD3
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50192525
PNG
(3-acetamido-4-(3,4-dimethylphenoxy)-N-(2-(pyrrolid...)
Show SMILES CC(=O)Nc1cc(ccc1Oc1ccc(C)c(C)c1)C(=O)NCCN1CCCC1
Show InChI InChI=1S/C23H29N3O3/c1-16-6-8-20(14-17(16)2)29-22-9-7-19(15-21(22)25-18(3)27)23(28)24-10-13-26-11-4-5-12-26/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,24,28)(H,25,27)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA


Bioorg Med Chem Lett 16: 5066-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.040
BindingDB Entry DOI: 10.7270/Q2FJ2GD3
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50192525
PNG
(3-acetamido-4-(3,4-dimethylphenoxy)-N-(2-(pyrrolid...)
Show SMILES CC(=O)Nc1cc(ccc1Oc1ccc(C)c(C)c1)C(=O)NCCN1CCCC1
Show InChI InChI=1S/C23H29N3O3/c1-16-6-8-20(14-17(16)2)29-22-9-7-19(15-21(22)25-18(3)27)23(28)24-10-13-26-11-4-5-12-26/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,24,28)(H,25,27)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA


Bioorg Med Chem Lett 16: 5066-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.040
BindingDB Entry DOI: 10.7270/Q2FJ2GD3
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50168512
PNG
((1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-car...)
Show SMILES COc1cccc(OC(=O)NC2CCN(Cc3ccc4OCOc4c3)CC2)c1
Show InChI InChI=1S/C21H24N2O5/c1-25-17-3-2-4-18(12-17)28-21(24)22-16-7-9-23(10-8-16)13-15-5-6-19-20(11-15)27-14-26-19/h2-6,11-12,16H,7-10,13-14H2,1H3,(H,22,24)
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n/an/a 1.61E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration required for binding affinity against mouse MCHr1 competing human neuronal IMR32 cells receptor in a radiometric binding ass...


Bioorg Med Chem Lett 15: 3412-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.023
BindingDB Entry DOI: 10.7270/Q26D5SHR
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50168524
PNG
(CHEMBL187553 | N-(1-Benzo[1,3]dioxol-5-ylmethyl-pi...)
Show SMILES Oc1cc(O)cc(c1)C(=O)NC1CCCN(Cc2ccc3OCOc3c2)C1
Show InChI InChI=1S/C20H22N2O5/c23-16-7-14(8-17(24)9-16)20(25)21-15-2-1-5-22(11-15)10-13-3-4-18-19(6-13)27-12-26-18/h3-4,6-9,15,23-24H,1-2,5,10-12H2,(H,21,25)
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n/an/a 4.30E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration required for binding affinity against mouse MCHr1 competing human neuronal IMR32 cells receptor in a radiometric binding ass...


Bioorg Med Chem Lett 15: 3412-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.023
BindingDB Entry DOI: 10.7270/Q26D5SHR
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50168510
PNG
(CHEMBL187413 | Thiazole-4-carboxylic acid [1-((E)-...)
Show SMILES O=C(NC1CCN(C\C=C\c2ccccc2)CC1)c1cscn1
Show InChI InChI=1S/C18H21N3OS/c22-18(17-13-23-14-19-17)20-16-8-11-21(12-9-16)10-4-7-15-5-2-1-3-6-15/h1-7,13-14,16H,8-12H2,(H,20,22)/b7-4+
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n/an/a 5.19E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration required for binding affinity against mouse MCHr1 competing human neuronal IMR32 cells receptor in a radiometric binding ass...


Bioorg Med Chem Lett 15: 3412-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.023
BindingDB Entry DOI: 10.7270/Q26D5SHR
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50168532
PNG
(CHEMBL186159 | N-[1-((E)-3-Phenyl-allyl)-piperidin...)
Show SMILES O=C(NC1CCN(C\C=C\c2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C21H24N2O/c24-21(19-11-5-2-6-12-19)22-20-13-16-23(17-14-20)15-7-10-18-8-3-1-4-9-18/h1-12,20H,13-17H2,(H,22,24)/b10-7+
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n/an/a 6.50E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration required for binding affinity against mouse MCHr1 competing human neuronal IMR32 cells receptor in a radiometric binding ass...


Bioorg Med Chem Lett 15: 3412-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.023
BindingDB Entry DOI: 10.7270/Q26D5SHR
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50159261
PNG
(CHEMBL3787333)
Show SMILES CN(C)Cc1ccc(OC2CN(C2)C(=O)c2nnc(o2)-c2ccccc2)c(C)c1
Show InChI InChI=1S/C22H24N4O3/c1-15-11-16(12-25(2)3)9-10-19(15)28-18-13-26(14-18)22(27)21-24-23-20(29-21)17-7-5-4-6-8-17/h4-11,18H,12-14H2,1-3H3
PDB
MMDB

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n/an/a 8.60E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG by IonWork assay


J Med Chem 59: 2497-511 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01654
BindingDB Entry DOI: 10.7270/Q23R0VSS
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50168533
PNG
(2-Phenyl-N-[1-((E)-3-phenyl-allyl)-piperidin-4-yl]...)
Show SMILES O=C(Cc1ccccc1)NC1CCN(C\C=C\c2ccccc2)CC1
Show InChI InChI=1S/C22H26N2O/c25-22(18-20-10-5-2-6-11-20)23-21-13-16-24(17-14-21)15-7-12-19-8-3-1-4-9-19/h1-12,21H,13-18H2,(H,23,25)/b12-7+
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration required for binding affinity against mouse MCHr1 competing human neuronal IMR32 cells receptor in a radiometric binding ass...


Bioorg Med Chem Lett 15: 3412-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.023
BindingDB Entry DOI: 10.7270/Q26D5SHR
More data for this
Ligand-Target Pair