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PubMed code 20022243

Compile data set for download or QSAR
Found 8 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
Presenilin-1


(Homo sapiens (Human))		BDBM50481575
PNG
(CHEMBL591351)
Show SMILES COc1ccc(cc1)N1CCN(CC1(C)C)c1nc(CO)cc(Nc2cc(ccc2C)C(C)(C)C)n1
Show InChI InChI=1S/C29H39N5O2/c1-20-8-9-21(28(2,3)4)16-25(20)31-26-17-22(18-35)30-27(32-26)33-14-15-34(29(5,6)19-33)23-10-12-24(36-7)13-11-23/h8-13,16-17,35H,14-15,18-19H2,1-7H3,(H,30,31,32)
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n/an/a 6.14E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay

Bioorg Med Chem Lett 20: 1269-71 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.101
BindingDB Entry DOI: 10.7270/Q2H9981J
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481577
PNG
(CHEMBL591596)
Show SMILES COc1ccc(cc1)N1CCN(CC1(C)C)c1nc(Nc2cc(ccc2C)C(C)(C)C)cc(OCCN(C)C)n1
Show InChI InChI=1S/C32H46N6O2/c1-23-10-11-24(31(2,3)4)20-27(23)33-28-21-29(40-19-18-36(7)8)35-30(34-28)37-16-17-38(32(5,6)22-37)25-12-14-26(39-9)15-13-25/h10-15,20-21H,16-19,22H2,1-9H3,(H,33,34,35)
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n/an/a 2.88E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay

Bioorg Med Chem Lett 20: 1269-71 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.101
BindingDB Entry DOI: 10.7270/Q2H9981J
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481573
PNG
(CHEMBL591295)
Show SMILES COc1ccc(cc1)N1CCN(CC1(C)C)c1nc(N)cc(Nc2cc(ccc2C)C(C)(C)C)n1
Show InChI InChI=1S/C28H38N6O/c1-19-8-9-20(27(2,3)4)16-23(19)30-25-17-24(29)31-26(32-25)33-14-15-34(28(5,6)18-33)21-10-12-22(35-7)13-11-21/h8-13,16-17H,14-15,18H2,1-7H3,(H3,29,30,31,32)
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n/an/a 3.44E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay

Bioorg Med Chem Lett 20: 1269-71 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.101
BindingDB Entry DOI: 10.7270/Q2H9981J
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481572
PNG
(CHEMBL589905)
Show SMILES COc1ccc(cc1)N1CCN(CC1(C)C)c1nc(Nc2cc(ccc2C)C(C)(C)C)cc(OCCN2CCOCC2)n1
Show InChI InChI=1S/C34H48N6O3/c1-25-8-9-26(33(2,3)4)22-29(25)35-30-23-31(43-21-18-38-16-19-42-20-17-38)37-32(36-30)39-14-15-40(34(5,6)24-39)27-10-12-28(41-7)13-11-27/h8-13,22-23H,14-21,24H2,1-7H3,(H,35,36,37)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay

Bioorg Med Chem Lett 20: 1269-71 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.101
BindingDB Entry DOI: 10.7270/Q2H9981J
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481571
PNG
(CHEMBL591595)
Show SMILES COc1ccc(cc1)N1CCN(CC1(C)C)c1nc(Nc2cc(ccc2C)C(C)(C)C)cc(OC)n1
Show InChI InChI=1S/C29H39N5O2/c1-20-9-10-21(28(2,3)4)17-24(20)30-25-18-26(36-8)32-27(31-25)33-15-16-34(29(5,6)19-33)22-11-13-23(35-7)14-12-22/h9-14,17-18H,15-16,19H2,1-8H3,(H,30,31,32)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay

Bioorg Med Chem Lett 20: 1269-71 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.101
BindingDB Entry DOI: 10.7270/Q2H9981J
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481576
PNG
(CHEMBL589658)
Show SMILES COc1ccc(cc1)N1CCN(CC1(C)C)c1nc(Nc2cc(ccc2C)C(C)(C)C)cc(OCCC(C)(C)O)n1
Show InChI InChI=1S/C33H47N5O3/c1-23-10-11-24(31(2,3)4)20-27(23)34-28-21-29(41-19-16-33(7,8)39)36-30(35-28)37-17-18-38(32(5,6)22-37)25-12-14-26(40-9)15-13-25/h10-15,20-21,39H,16-19,22H2,1-9H3,(H,34,35,36)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay

Bioorg Med Chem Lett 20: 1269-71 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.101
BindingDB Entry DOI: 10.7270/Q2H9981J
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481574
PNG
(CHEMBL589855)
Show SMILES COc1ccc(cc1)N1CCN(CC1(C)C)c1nc(Nc2cc(ccc2C)C(C)(C)C)cc(OCCC2CCCN2C)n1
Show InChI InChI=1S/C35H50N6O2/c1-25-11-12-26(34(2,3)4)22-30(25)36-31-23-32(43-21-17-27-10-9-18-39(27)7)38-33(37-31)40-19-20-41(35(5,6)24-40)28-13-15-29(42-8)16-14-28/h11-16,22-23,27H,9-10,17-21,24H2,1-8H3,(H,36,37,38)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay

Bioorg Med Chem Lett 20: 1269-71 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.101
BindingDB Entry DOI: 10.7270/Q2H9981J
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50481570
PNG
(CHEMBL589505)
Show SMILES COc1ccc(cc1)N1CCN(CC1(C)C)c1nc(Nc2cc(ccc2C)C(C)(C)C)cc(n1)C(=O)NCC1CCCO1
Show InChI InChI=1S/C34H46N6O3/c1-23-10-11-24(33(2,3)4)19-28(23)36-30-20-29(31(41)35-21-27-9-8-18-43-27)37-32(38-30)39-16-17-40(34(5,6)22-39)25-12-14-26(42-7)15-13-25/h10-15,19-20,27H,8-9,16-18,21-22H2,1-7H3,(H,35,41)(H,36,37,38)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay

Bioorg Med Chem Lett 20: 1269-71 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.101
BindingDB Entry DOI: 10.7270/Q2H9981J
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%