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Compile Data Set for Download or QSAR

Found 234 hits with Last Name = 'nagasawa' and Initial = 'j'   
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
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172117
PNG
(2-Cyclohex-1-enylethynyl-pyridine | CHEMBL196643)
Show SMILES C1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C13H13N/c1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13/h4-6,8,11H,1-3,7H2
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0.650n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172136
PNG
(4-Pyridin-2-ylethynyl-3,6-dihydro-2H-pyridine-1-ca...)
Show SMILES O=C(OCc1ccccc1)N1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C20H18N2O2/c23-20(24-16-18-6-2-1-3-7-18)22-14-11-17(12-15-22)9-10-19-8-4-5-13-21-19/h1-8,11,13H,12,14-16H2
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0.830n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172123
PNG
(3-Chloro-5-(3-pyridin-2-ylethynyl-cyclohex-2-enylo...)
Show SMILES Clc1cncc(OC2CCCC(=C2)C#Cc2ccccn2)c1
Show InChI InChI=1S/C18H15ClN2O/c19-15-11-18(13-20-12-15)22-17-6-3-4-14(10-17)7-8-16-5-1-2-9-21-16/h1-2,5,9-13,17H,3-4,6H2
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172130
PNG
(2-{[3-(pyridin-3-yloxy)cyclohex-1-en-1-yl]ethynyl}...)
Show SMILES C1CC(Oc2cccnc2)C=C(C1)C#Cc1ccccn1
Show InChI InChI=1S/C18H16N2O/c1-2-12-20-16(6-1)10-9-15-5-3-7-17(13-15)21-18-8-4-11-19-14-18/h1-2,4,6,8,11-14,17H,3,5,7H2
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1.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172119
PNG
(2-[1-(4-Bromo-benzenesulfonyl)-1,2,3,6-tetrahydro-...)
Show SMILES Brc1ccc(cc1)S(=O)(=O)N1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C18H15BrN2O2S/c19-16-5-8-18(9-6-16)24(22,23)21-13-10-15(11-14-21)4-7-17-3-1-2-12-20-17/h1-3,5-6,8-10,12H,11,13-14H2
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3.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172137
PNG
(CHEMBL197212 | Pyridin-3-yl-(3-pyridin-2-ylethynyl...)
Show SMILES C1CC(Nc2cccnc2)C=C(C1)C#Cc1ccccn1
Show InChI InChI=1S/C18H17N3/c1-2-12-20-16(6-1)10-9-15-5-3-7-17(13-15)21-18-8-4-11-19-14-18/h1-2,4,6,8,11-14,17,21H,3,5,7H2
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7.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172132
PNG
(2-Cyclopent-1-enylethynyl-pyridine | CHEMBL443487)
Show SMILES C1CC=C(C1)C#Cc1ccccn1
Show InChI InChI=1S/C12H11N/c1-2-6-11(5-1)8-9-12-7-3-4-10-13-12/h3-5,7,10H,1-2,6H2
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172118
PNG
(2-[1-(Toluene-4-sulfonyl)-1,2,3,6-tetrahydro-pyrid...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C19H18N2O2S/c1-16-5-9-19(10-6-16)24(22,23)21-14-11-17(12-15-21)7-8-18-4-2-3-13-20-18/h2-6,9-11,13H,12,14-15H2,1H3
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12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172126
PNG
(2-[1-(Toluene-3-sulfonyl)-1,2,3,6-tetrahydro-pyrid...)
Show SMILES Cc1cccc(c1)S(=O)(=O)N1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C19H18N2O2S/c1-16-5-4-7-19(15-16)24(22,23)21-13-10-17(11-14-21)8-9-18-6-2-3-12-20-18/h2-7,10,12,15H,11,13-14H2,1H3
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13n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172129
PNG
(4-Pyridin-2-ylethynyl-3,6-dihydro-2H-pyridine-1-ca...)
Show SMILES CC(C)(C)OC(=O)N1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)19-12-9-14(10-13-19)7-8-15-6-4-5-11-18-15/h4-6,9,11H,10,12-13H2,1-3H3
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20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172131
PNG
(2-{[3-(pyridin-4-yloxy)cyclohex-1-en-1-yl]ethynyl}...)
Show SMILES C1CC(Oc2ccncc2)C=C(C1)C#Cc1ccccn1
Show InChI InChI=1S/C18H16N2O/c1-2-11-20-16(5-1)8-7-15-4-3-6-18(14-15)21-17-9-12-19-13-10-17/h1-2,5,9-14,18H,3-4,6H2
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21n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172125
PNG
(CHEMBL194407 | Pyridin-3-yl-(4-pyridin-2-ylethynyl...)
Show SMILES C1CC(=CCC1Nc1cccnc1)C#Cc1ccccn1
Show InChI InChI=1S/C18H17N3/c1-2-13-20-16(4-1)9-6-15-7-10-17(11-8-15)21-18-5-3-12-19-14-18/h1-5,7,12-14,17,21H,8,10-11H2
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35n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172121
PNG
(2-{[3-(pyridin-4-ylthio)cyclohex-1-en-1-yl]ethynyl...)
Show SMILES C1CC(Sc2ccncc2)C=C(C1)C#Cc1ccccn1
Show InChI InChI=1S/C18H16N2S/c1-2-11-20-16(5-1)8-7-15-4-3-6-18(14-15)21-17-9-12-19-13-10-17/h1-2,5,9-14,18H,3-4,6H2
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43n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172124
PNG
(2-[3-(Naphthalen-2-ylsulfanyl)-cyclohex-1-enylethy...)
Show SMILES C1CC(Sc2ccc3ccccc3c2)C=C(C1)C#Cc1ccccn1
Show InChI InChI=1S/C23H19NS/c1-2-8-20-17-23(14-12-19(20)7-1)25-22-10-5-6-18(16-22)11-13-21-9-3-4-15-24-21/h1-4,7-9,12,14-17,22H,5-6,10H2
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75n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172120
PNG
(2-Cyclohexylethynyl-pyridine | CHEMBL195965)
Show SMILES C1CCC(CC1)C#Cc1ccccn1
Show InChI InChI=1S/C13H15N/c1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13/h4-5,8,11-12H,1-3,6-7H2
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163n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172122
PNG
(4-Pyridin-2-ylethynyl-3,6-dihydro-2H-pyridine-1-ca...)
Show SMILES O=C(Oc1ccccc1)N1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C19H16N2O2/c22-19(23-18-7-2-1-3-8-18)21-14-11-16(12-15-21)9-10-17-6-4-5-13-20-17/h1-8,11,13H,12,14-15H2
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171n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172127
PNG
(CHEMBL370879 | Naphthalen-2-yl-(4-pyridin-2-ylethy...)
Show SMILES C1CC(=CCC1Nc1ccc2ccccc2c1)C#Cc1ccccn1
Show InChI InChI=1S/C23H20N2/c1-2-6-20-17-23(15-11-19(20)5-1)25-22-13-9-18(10-14-22)8-12-21-7-3-4-16-24-21/h1-7,9,11,15-17,22,25H,10,13-14H2
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304n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172135
PNG
(2-(1-Phenylmethanesulfonyl-1,2,3,6-tetrahydro-pyri...)
Show SMILES O=S(=O)(Cc1ccccc1)N1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C19H18N2O2S/c22-24(23,16-18-6-2-1-3-7-18)21-14-11-17(12-15-21)9-10-19-8-4-5-13-20-19/h1-8,11,13H,12,14-16H2
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389n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172134
PNG
(2-(1,2,3,6-Tetrahydro-pyridin-4-ylethynyl)-pyridin...)
Show SMILES C1CC(=CCN1)C#Cc1ccccn1
Show InChI InChI=1S/C12H12N2/c1-2-8-14-12(3-1)5-4-11-6-9-13-10-7-11/h1-3,6,8,13H,7,9-10H2
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3.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172128
PNG
(CHEMBL196674 | Cyclopentyl-(4-pyridin-2-ylethynyl-...)
Show SMILES C1CCC(C1)NC1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C18H22N2/c1-2-7-17(6-1)20-18-12-9-15(10-13-18)8-11-16-5-3-4-14-19-16/h3-5,9,14,17-18,20H,1-2,6-7,10,12-13H2
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7.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50172123
PNG
(3-Chloro-5-(3-pyridin-2-ylethynyl-cyclohex-2-enylo...)
Show SMILES Clc1cncc(OC2CCCC(=C2)C#Cc2ccccn2)c1
Show InChI InChI=1S/C18H15ClN2O/c19-15-11-18(13-20-12-15)22-17-6-3-4-14(10-17)7-8-16-5-1-2-9-21-16/h1-2,5,9-13,17H,3-4,6H2
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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50243218
PNG
(2-(4-((4-(5-(6-oxo-1,6-dihydropyridin-3-yl)-4H-1,2...)
Show SMILES O=c1ccc(c[nH]1)-c1nnc([nH]1)C1CCN(Cc2ccc(cc2)-c2nc3cc[nH]c(=O)c3cc2-c2ccccc2)CC1
Show InChI InChI=1S/C33H29N7O2/c41-29-11-10-25(19-35-29)32-37-31(38-39-32)24-13-16-40(17-14-24)20-21-6-8-23(9-7-21)30-26(22-4-2-1-3-5-22)18-27-28(36-30)12-15-34-33(27)42/h1-12,15,18-19,24H,13-14,16-17,20H2,(H,34,42)(H,35,41)(H,37,38,39)
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin)


Bioorg Med Chem Lett 18: 4191-4 (2008)

More data for this
Ligand-Target Pair
Casein Kinase II


(Homo sapiens (human))
BDBM50335638
PNG
(5-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-...)
Show SMILES OC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc21
Show InChI InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
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n/an/a 1n/an/an/an/an/an/a



Cylene Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK2alpha at enzyme-substrate complex by radiometric assay


J Med Chem 54: 635-54 (2011)

More data for this
Ligand-Target Pair
Casein Kinase II


(Homo sapiens (human))
BDBM50335638
PNG
(5-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-...)
Show SMILES OC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc21
Show InChI InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
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n/an/a 1n/an/an/an/an/an/a



Cylene Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK2alpha by radiometric assay


J Med Chem 54: 635-54 (2011)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50172130
PNG
(2-{[3-(pyridin-3-yloxy)cyclohex-1-en-1-yl]ethynyl}...)
Show SMILES C1CC(Oc2cccnc2)C=C(C1)C#Cc1ccccn1
Show InChI InChI=1S/C18H16N2O/c1-2-12-20-16(6-1)10-9-15-5-3-7-17(13-15)21-18-8-4-11-19-14-18/h1-2,4,6,8,11-14,17H,3,5,7H2
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n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50172119
PNG
(2-[1-(4-Bromo-benzenesulfonyl)-1,2,3,6-tetrahydro-...)
Show SMILES Brc1ccc(cc1)S(=O)(=O)N1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C18H15BrN2O2S/c19-16-5-8-18(9-6-16)24(22,23)21-13-10-15(11-14-21)4-7-17-3-1-2-12-20-17/h1-3,5-6,8-10,12H,11,13-14H2
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n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50172117
PNG
(2-Cyclohex-1-enylethynyl-pyridine | CHEMBL196643)
Show SMILES C1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C13H13N/c1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13/h4-6,8,11H,1-3,7H2
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n/an/a 2.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50172129
PNG
(4-Pyridin-2-ylethynyl-3,6-dihydro-2H-pyridine-1-ca...)
Show SMILES CC(C)(C)OC(=O)N1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)19-12-9-14(10-13-19)7-8-15-6-4-5-11-18-15/h4-6,9,11H,10,12-13H2,1-3H3
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n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50084948
PNG
(CHEMBL195515 | GW7604)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(\C=C\C(O)=O)cc1)c1ccccc1
Show InChI InChI=1S/C25H22O3/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(26)16-14-21)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28)/b17-10+,25-23+
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n/an/a 3n/an/an/an/an/an/a



Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from estrogen receptor-beta (unknown origin) by scintillation counting analysis


J Med Chem 58: 4888-904 (2015)

More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50243221
PNG
(2-(4-((4-(5-(6-methoxypyridin-3-yl)-4H-1,2,4-triaz...)
Show SMILES COc1ccc(cn1)-c1nnc([nH]1)C1CCN(Cc2ccc(cc2)-c2nc3cc[nH]c(=O)c3cc2-c2ccccc2)CC1
Show InChI InChI=1S/C34H31N7O2/c1-43-30-12-11-26(20-36-30)33-38-32(39-40-33)25-14-17-41(18-15-25)21-22-7-9-24(10-8-22)31-27(23-5-3-2-4-6-23)19-28-29(37-31)13-16-35-34(28)42/h2-13,16,19-20,25H,14-15,17-18,21H2,1H3,(H,35,42)(H,38,39,40)
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin)


Bioorg Med Chem Lett 18: 4191-4 (2008)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50172132
PNG
(2-Cyclopent-1-enylethynyl-pyridine | CHEMBL443487)
Show SMILES C1CC=C(C1)C#Cc1ccccn1
Show InChI InChI=1S/C12H11N/c1-2-6-11(5-1)8-9-12-7-3-4-10-13-12/h3-5,7,10H,1-2,6H2
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n/an/a 3.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50243215
PNG
(3-phenyl-2-(4-((4-(5-(pyridin-2-yl)-4H-1,2,4-triaz...)
Show SMILES O=C1NCCc2nc(-c3ccc(CN4CCC(CC4)c4nnc([nH]4)-c4ccccn4)cc3)c(cc12)-c1ccccc1
Show InChI InChI=1S/C33H31N7O/c41-33-27-20-26(23-6-2-1-3-7-23)30(36-28(27)13-17-35-33)24-11-9-22(10-12-24)21-40-18-14-25(15-19-40)31-37-32(39-38-31)29-8-4-5-16-34-29/h1-12,16,20,25H,13-15,17-19,21H2,(H,35,41)(H,37,38,39)
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n/an/a 3.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin)


Bioorg Med Chem Lett 18: 4191-4 (2008)

More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50243219
PNG
(2-(4-((4-(5-(6-aminopyridin-3-yl)-4H-1,2,4-triazol...)
Show SMILES Nc1ccc(cn1)-c1nnc([nH]1)C1CCN(Cc2ccc(cc2)-c2nc3cc[nH]c(=O)c3cc2-c2ccccc2)CC1
Show InChI InChI=1S/C33H30N8O/c34-29-11-10-25(19-36-29)32-38-31(39-40-32)24-13-16-41(17-14-24)20-21-6-8-23(9-7-21)30-26(22-4-2-1-3-5-22)18-27-28(37-30)12-15-35-33(27)42/h1-12,15,18-19,24H,13-14,16-17,20H2,(H2,34,36)(H,35,42)(H,38,39,40)
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin)


Bioorg Med Chem Lett 18: 4191-4 (2008)

More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50243220
PNG
(3-phenyl-2-(4-((4-(5-(pyrazin-2-yl)-4H-1,2,4-triaz...)
Show SMILES O=c1[nH]ccc2nc(-c3ccc(CN4CCC(CC4)c4nnc([nH]4)-c4cnccn4)cc3)c(cc12)-c1ccccc1
Show InChI InChI=1S/C32H28N8O/c41-32-26-18-25(22-4-2-1-3-5-22)29(36-27(26)10-13-35-32)23-8-6-21(7-9-23)20-40-16-11-24(12-17-40)30-37-31(39-38-30)28-19-33-14-15-34-28/h1-10,13-15,18-19,24H,11-12,16-17,20H2,(H,35,41)(H,37,38,39)
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin)


Bioorg Med Chem Lett 18: 4191-4 (2008)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM50243216
PNG
(CHEMBL443661 | N,N-dimethyl-2-(4-(6-phenyl-7-(4-((...)
Show SMILES CN(C)CCN1CCN(CC1)c1ncc2cc(-c3ccccc3)c(nc2n1)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C40H45N11/c1-48(2)20-21-49-22-24-51(25-23-49)40-42-27-33-26-34(30-8-4-3-5-9-30)36(43-37(33)45-40)31-13-11-29(12-14-31)28-50-18-15-32(16-19-50)38-44-39(47-46-38)35-10-6-7-17-41-35/h3-14,17,26-27,32H,15-16,18-25,28H2,1-2H3,(H,44,46,47)
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt2 (unknown origin)


Bioorg Med Chem Lett 18: 4191-4 (2008)

More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50243216
PNG
(CHEMBL443661 | N,N-dimethyl-2-(4-(6-phenyl-7-(4-((...)
Show SMILES CN(C)CCN1CCN(CC1)c1ncc2cc(-c3ccccc3)c(nc2n1)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C40H45N11/c1-48(2)20-21-49-22-24-51(25-23-49)40-42-27-33-26-34(30-8-4-3-5-9-30)36(43-37(33)45-40)31-13-11-29(12-14-31)28-50-18-15-32(16-19-50)38-44-39(47-46-38)35-10-6-7-17-41-35/h3-14,17,26-27,32H,15-16,18-25,28H2,1-2H3,(H,44,46,47)
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin)


Bioorg Med Chem Lett 18: 4191-4 (2008)

More data for this
Ligand-Target Pair
Estradiol receptor alpha (ERα)


(Homo sapiens (Human))
BDBM50084948
PNG
(CHEMBL195515 | GW7604)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(\C=C\C(O)=O)cc1)c1ccccc1
Show InChI InChI=1S/C25H22O3/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(26)16-14-21)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28)/b17-10+,25-23+
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n/an/a 6n/an/an/an/an/an/a



Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from estrogen receptor-alpha (unknown origin) by scintillation counting analysis


J Med Chem 58: 4888-904 (2015)

More data for this
Ligand-Target Pair
Estradiol receptor alpha (ERα)


(Homo sapiens (Human))
BDBM50090462
PNG
(CHEMBL3581693)
Show SMILES CC\C(=C(\c1ccc(\C=C\C(O)=O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
Show InChI InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
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n/an/a 6.10n/an/an/an/an/an/a



Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from estrogen receptor-alpha (unknown origin) by scintillation counting analysis


J Med Chem 58: 4888-904 (2015)

More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50243217
PNG
(3-phenyl-2-(4-((4-(5-(pyrimidin-2-yl)-4H-1,2,4-tri...)
Show SMILES O=c1[nH]ccc2nc(-c3ccc(CN4CCC(CC4)c4nc(n[nH]4)-c4ncccn4)cc3)c(cc12)-c1ccccc1
Show InChI InChI=1S/C32H28N8O/c41-32-26-19-25(22-5-2-1-3-6-22)28(36-27(26)11-16-35-32)23-9-7-21(8-10-23)20-40-17-12-24(13-18-40)29-37-31(39-38-29)30-33-14-4-15-34-30/h1-11,14-16,19,24H,12-13,17-18,20H2,(H,35,41)(H,37,38,39)
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin)


Bioorg Med Chem Lett 18: 4191-4 (2008)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50172118
PNG
(2-[1-(Toluene-4-sulfonyl)-1,2,3,6-tetrahydro-pyrid...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C19H18N2O2S/c1-16-5-9-19(10-6-16)24(22,23)21-14-11-17(12-15-21)7-8-18-4-2-3-13-20-18/h2-6,9-11,13H,12,14-15H2,1H3
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n/an/a 7.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM50243218
PNG
(2-(4-((4-(5-(6-oxo-1,6-dihydropyridin-3-yl)-4H-1,2...)
Show SMILES O=c1ccc(c[nH]1)-c1nnc([nH]1)C1CCN(Cc2ccc(cc2)-c2nc3cc[nH]c(=O)c3cc2-c2ccccc2)CC1
Show InChI InChI=1S/C33H29N7O2/c41-29-11-10-25(19-35-29)32-37-31(38-39-32)24-13-16-40(17-14-24)20-21-6-8-23(9-7-21)30-26(22-4-2-1-3-5-22)18-27-28(36-30)12-15-34-33(27)42/h1-12,15,18-19,24H,13-14,16-17,20H2,(H,34,42)(H,35,41)(H,37,38,39)
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt2 (unknown origin)


Bioorg Med Chem Lett 18: 4191-4 (2008)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50172126
PNG
(2-[1-(Toluene-3-sulfonyl)-1,2,3,6-tetrahydro-pyrid...)
Show SMILES Cc1cccc(c1)S(=O)(=O)N1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C19H18N2O2S/c1-16-5-4-7-19(15-16)24(22,23)21-13-10-17(11-14-21)8-9-18-6-2-3-12-20-18/h2-7,10,12,15H,11,13-14H2,1H3
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n/an/a 8.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50172137
PNG
(CHEMBL197212 | Pyridin-3-yl-(3-pyridin-2-ylethynyl...)
Show SMILES C1CC(Nc2cccnc2)C=C(C1)C#Cc1ccccn1
Show InChI InChI=1S/C18H17N3/c1-2-12-20-16(6-1)10-9-15-5-3-7-17(13-15)21-18-8-4-11-19-14-18/h1-2,4,6,8,11-14,17,21H,3,5,7H2
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n/an/a 8.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50090462
PNG
(CHEMBL3581693)
Show SMILES CC\C(=C(\c1ccc(\C=C\C(O)=O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
Show InChI InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
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n/an/a 8.80n/an/an/an/an/an/a



Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from estrogen receptor-beta (unknown origin) by scintillation counting analysis


J Med Chem 58: 4888-904 (2015)

More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50243216
PNG
(CHEMBL443661 | N,N-dimethyl-2-(4-(6-phenyl-7-(4-((...)
Show SMILES CN(C)CCN1CCN(CC1)c1ncc2cc(-c3ccccc3)c(nc2n1)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C40H45N11/c1-48(2)20-21-49-22-24-51(25-23-49)40-42-27-33-26-34(30-8-4-3-5-9-30)36(43-37(33)45-40)31-13-11-29(12-14-31)28-50-18-15-32(16-19-50)38-44-39(47-46-38)35-10-6-7-17-41-35/h3-14,17,26-27,32H,15-16,18-25,28H2,1-2H3,(H,44,46,47)
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin) by cellular assay


Bioorg Med Chem Lett 18: 4191-4 (2008)

More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50243286
PNG
(CHEMBL499554 | N,N-dimethyl-2-(4-(2-phenyl-3-(4-((...)
Show SMILES CN(C)CCN1CCN(CC1)c1ccc2nc(-c3ccccc3)c(nc2n1)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C40H45N11/c1-48(2)22-23-49-24-26-51(27-25-49)35-16-15-34-39(43-35)44-37(36(42-34)30-8-4-3-5-9-30)31-13-11-29(12-14-31)28-50-20-17-32(18-21-50)38-45-40(47-46-38)33-10-6-7-19-41-33/h3-16,19,32H,17-18,20-28H2,1-2H3,(H,45,46,47)
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin) by cellular assay


Bioorg Med Chem Lett 18: 4191-4 (2008)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50335639
PNG
(7-((1H-tetrazol-5-yl)methyl)indolo[1,2-a]quinazoli...)
Show SMILES O=c1[nH]c2c(Cc3nnn[nH]3)c3ccccc3n2c2ccccc12
Show InChI InChI=1S/C17H12N6O/c24-17-11-6-2-4-8-14(11)23-13-7-3-1-5-10(13)12(16(23)18-17)9-15-19-21-22-20-15/h1-8H,9H2,(H,18,24)(H,19,20,21,22)
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n/an/a 12n/an/an/an/an/an/a



Cylene Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PARP1 at 1 uM by chemiluminescence assay


J Med Chem 54: 635-54 (2011)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50172136
PNG
(4-Pyridin-2-ylethynyl-3,6-dihydro-2H-pyridine-1-ca...)
Show SMILES O=C(OCc1ccccc1)N1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C20H18N2O2/c23-20(24-16-18-6-2-1-3-7-18)22-14-11-17(12-15-22)9-10-19-8-4-5-13-21-19/h1-8,11,13H,12,14-16H2
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50172125
PNG
(CHEMBL194407 | Pyridin-3-yl-(4-pyridin-2-ylethynyl...)
Show SMILES C1CC(=CCC1Nc1cccnc1)C#Cc1ccccn1
Show InChI InChI=1S/C18H17N3/c1-2-13-20-16(4-1)9-6-15-7-10-17(11-8-15)21-18-5-3-12-19-14-18/h1-5,7,12-14,17,21H,8,10-11H2
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n/an/a 12.6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50243285
PNG
(2-(4-(2-phenyl-3-(4-((4-(5-(pyridin-2-yl)-4H-1,2,4...)
Show SMILES OCCN1CCN(CC1)c1ccc2nc(-c3ccccc3)c(nc2n1)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C38H40N10O/c49-25-24-46-20-22-48(23-21-46)33-14-13-32-37(41-33)42-35(34(40-32)28-6-2-1-3-7-28)29-11-9-27(10-12-29)26-47-18-15-30(16-19-47)36-43-38(45-44-36)31-8-4-5-17-39-31/h1-14,17,30,49H,15-16,18-26H2,(H,43,44,45)
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin) by cellular assay


Bioorg Med Chem Lett 18: 4191-4 (2008)

More data for this
Ligand-Target Pair
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