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PubMed code 26916440

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM50151367
PNG
(CHEMBL3774473)
Show SMILES O=C(N1CCC(CC1)n1nc(oc1=O)-c1cccnc1)C1(CC1)c1ccccc1
Show InChI InChI=1S/C22H22N4O3/c27-20(22(10-11-22)17-6-2-1-3-7-17)25-13-8-18(9-14-25)26-21(28)29-19(24-26)16-5-4-12-23-15-16/h1-7,12,15,18H,8-11,13-14H2
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n/an/a 420n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Antagonist activity at beta-galactosidase fragment-fused GRP55 (unknown origin) over-expressed with N-terminal deletion beta-galactosidase mutant-tag...

Bioorg Med Chem Lett 26: 1827-30 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.030
BindingDB Entry DOI: 10.7270/Q2FQ9ZG5
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM61592
PNG
(3-[1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-pi...)
Show SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CCC(CC1)n1nc(oc1=O)-c1ccccc1
Show InChI InChI=1S/C23H22ClN3O3/c24-18-8-6-17(7-9-18)23(12-13-23)21(28)26-14-10-19(11-15-26)27-22(29)30-20(25-27)16-4-2-1-3-5-16/h1-9,19H,10-15H2
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n/an/a 640n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Antagonist activity at beta-galactosidase fragment-fused GRP55 (unknown origin) over-expressed with N-terminal deletion beta-galactosidase mutant-tag...

Bioorg Med Chem Lett 26: 1827-30 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.030
BindingDB Entry DOI: 10.7270/Q2FQ9ZG5
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM50152128
PNG
(CHEMBL3775187)
Show SMILES Cc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCC(CC1)n1nc(oc1=O)-c1ccccc1
Show InChI InChI=1S/C26H29N3O3/c1-18-9-11-20(12-10-18)26(17-25(26,2)3)23(30)28-15-13-21(14-16-28)29-24(31)32-22(27-29)19-7-5-4-6-8-19/h4-12,21H,13-17H2,1-3H3
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n/an/a 770n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Antagonist activity at beta-galactosidase fragment-fused GRP55 (unknown origin) over-expressed with N-terminal deletion beta-galactosidase mutant-tag...

Bioorg Med Chem Lett 26: 1827-30 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.030
BindingDB Entry DOI: 10.7270/Q2FQ9ZG5
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM50151369
PNG
(CHEMBL3775298)
Show SMILES COc1ccc(cc1)C1(CC1)C(=O)N1CCC(CC1)n1nc(oc1=O)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C25H24F3N3O4/c1-34-20-8-6-17(7-9-20)24(12-13-24)22(32)30-14-10-19(11-15-30)31-23(33)35-21(29-31)16-2-4-18(5-3-16)25(26,27)28/h2-9,19H,10-15H2,1H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Antagonist activity at beta-galactosidase fragment-fused GRP55 (unknown origin) over-expressed with N-terminal deletion beta-galactosidase mutant-tag...

Bioorg Med Chem Lett 26: 1827-30 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.030
BindingDB Entry DOI: 10.7270/Q2FQ9ZG5
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM50151370
PNG
(CHEMBL3774417)
Show SMILES Clc1ccc(c(Cl)c1)C1(CC1)C(=O)N1CCC(CC1)n1nc(oc1=O)-c1ccccc1
Show InChI InChI=1S/C23H21Cl2N3O3/c24-16-6-7-18(19(25)14-16)23(10-11-23)21(29)27-12-8-17(9-13-27)28-22(30)31-20(26-28)15-4-2-1-3-5-15/h1-7,14,17H,8-13H2
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Antagonist activity at beta-galactosidase fragment-fused GRP55 (unknown origin) over-expressed with N-terminal deletion beta-galactosidase mutant-tag...

Bioorg Med Chem Lett 26: 1827-30 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.030
BindingDB Entry DOI: 10.7270/Q2FQ9ZG5
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM50151368
PNG
(CHEMBL3774815)
Show SMILES COc1ccc(cc1)-c1nn(C2CCN(CC2)C(=O)C2(CC2)c2ccccc2)c(=O)o1
Show InChI InChI=1S/C24H25N3O4/c1-30-20-9-7-17(8-10-20)21-25-27(23(29)31-21)19-11-15-26(16-12-19)22(28)24(13-14-24)18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Antagonist activity at beta-galactosidase fragment-fused GRP55 (unknown origin) over-expressed with N-terminal deletion beta-galactosidase mutant-tag...

Bioorg Med Chem Lett 26: 1827-30 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.030
BindingDB Entry DOI: 10.7270/Q2FQ9ZG5
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM76060
PNG
(3-[1-[oxo-(1-phenylcyclopropyl)methyl]-4-piperidin...)
Show SMILES O=C(N1CCC(CC1)n1nc(oc1=O)-c1ccccc1)C1(CC1)c1ccccc1
Show InChI InChI=1S/C23H23N3O3/c27-21(23(13-14-23)18-9-5-2-6-10-18)25-15-11-19(12-16-25)26-22(28)29-20(24-26)17-7-3-1-4-8-17/h1-10,19H,11-16H2
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Antagonist activity at beta-galactosidase fragment-fused GRP55 (unknown origin) over-expressed with N-terminal deletion beta-galactosidase mutant-tag...

Bioorg Med Chem Lett 26: 1827-30 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.030
BindingDB Entry DOI: 10.7270/Q2FQ9ZG5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%