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Compile Data Set for Download or QSAR

Found 389 hits with Last Name = 'dappen' and Initial = 'ms'   
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))
BDBM50481062
PNG
(CHEMBL583904)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccccc12
Show InChI InChI=1S/C19H16ClN3O2S/c20-13-7-9-14(10-8-13)26(24,25)23-17-4-2-1-3-15(17)18-16(11-21-22-18)19(23)12-5-6-12/h1-4,7-12,19H,5-6H2,(H,21,22)
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n/an/a 0.170n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481056
PNG
(CHEMBL572032)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(cc12)C#N
Show InChI InChI=1S/C21H15F3N4O2S/c22-21(23,24)14-4-6-15(7-5-14)31(29,30)28-18-9-12(10-25)1-8-16(18)19-17(11-26-27-19)20(28)13-2-3-13/h1,4-9,11,13,20H,2-3H2,(H,26,27)
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n/an/a 0.170n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481086
PNG
(CHEMBL571602)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(cc12)-c1cncnc1
Show InChI InChI=1S/C24H18F3N5O2S/c25-24(26,27)17-4-6-18(7-5-17)35(33,34)32-21-9-15(16-10-28-13-29-11-16)3-8-19(21)22-20(12-30-31-22)23(32)14-1-2-14/h3-14,23H,1-2H2,(H,30,31)
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n/an/a 0.200n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481087
PNG
(CHEMBL571145)
Show SMILES FC(F)(F)C1N(c2ccccc2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H11ClF3N3O2S/c18-10-5-7-11(8-6-10)27(25,26)24-14-4-2-1-3-12(14)15-13(9-22-23-15)16(24)17(19,20)21/h1-9,16H,(H,22,23)
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n/an/a 0.210n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481063
PNG
(CHEMBL583662)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(cc12)-n1ccnc1
Show InChI InChI=1S/C23H18F3N5O2S/c24-23(25,26)15-3-6-17(7-4-15)34(32,33)31-20-11-16(30-10-9-27-13-30)5-8-18(20)21-19(12-28-29-21)22(31)14-1-2-14/h3-14,22H,1-2H2,(H,28,29)
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n/an/a 0.240n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481089
PNG
(CHEMBL584330)
Show SMILES COC(=O)c1ccc2-c3n[nH]cc3C(C3CC3)N(c2c1)S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H18F3N3O4S/c1-32-21(29)13-4-9-16-18(10-13)28(20(12-2-3-12)17-11-26-27-19(16)17)33(30,31)15-7-5-14(6-8-15)22(23,24)25/h4-12,20H,2-3H2,1H3,(H,26,27)
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n/an/a 0.260n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481055
PNG
(CHEMBL571821)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(I)cc12
Show InChI InChI=1S/C20H15F3IN3O2S/c21-20(22,23)12-3-6-14(7-4-12)30(28,29)27-17-9-13(24)5-8-15(17)18-16(10-25-26-18)19(27)11-1-2-11/h3-11,19H,1-2H2,(H,25,26)
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n/an/a 0.260n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481058
PNG
(CHEMBL570694)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(cc12)N1CCOC1=O
Show InChI InChI=1S/C23H19F3N4O4S/c24-23(25,26)14-3-6-16(7-4-14)35(32,33)30-19-11-15(29-9-10-34-22(29)31)5-8-17(19)20-18(12-27-28-20)21(30)13-1-2-13/h3-8,11-13,21H,1-2,9-10H2,(H,27,28)
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n/an/a 0.260n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481061
PNG
(CHEMBL570379)
Show SMILES CC(C)C1N(c2ccccc2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H18ClN3O2S/c1-12(2)19-16-11-21-22-18(16)15-5-3-4-6-17(15)23(19)26(24,25)14-9-7-13(20)8-10-14/h3-12,19H,1-2H3,(H,21,22)
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n/an/a 0.280n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481081
PNG
(CHEMBL584956)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccccc12
Show InChI InChI=1S/C20H16F3N3O2S/c21-20(22,23)13-7-9-14(10-8-13)29(27,28)26-17-4-2-1-3-15(17)18-16(11-24-25-18)19(26)12-5-6-12/h1-4,7-12,19H,5-6H2,(H,24,25)
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n/an/a 0.310n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481070
PNG
(CHEMBL571591)
Show SMILES CCC1N(c2ccccc2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H16ClN3O2S/c1-2-16-15-11-20-21-18(15)14-5-3-4-6-17(14)22(16)25(23,24)13-9-7-12(19)8-10-13/h3-11,16H,2H2,1H3,(H,20,21)
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n/an/a 0.360n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481068
PNG
(CHEMBL584113)
Show SMILES Fc1ccc2N(C(C3CC3)c3c[nH]nc3-c2c1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H15F4N3O3S/c21-12-3-8-17-15(9-12)18-16(10-25-26-18)19(11-1-2-11)27(17)31(28,29)14-6-4-13(5-7-14)30-20(22,23)24/h3-11,19H,1-2H2,(H,25,26)
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n/an/a 0.370n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481064
PNG
(CHEMBL585713)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(cc12)-c1cscn1
Show InChI InChI=1S/C23H17F3N4O2S2/c24-23(25,26)15-4-6-16(7-5-15)34(31,32)30-20-9-14(19-11-33-12-27-19)3-8-17(20)21-18(10-28-29-21)22(30)13-1-2-13/h3-13,22H,1-2H2,(H,28,29)
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n/an/a 0.410n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481043
PNG
(CHEMBL583660)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccccc12
Show InChI InChI=1S/C19H16FN3O2S/c20-13-7-9-14(10-8-13)26(24,25)23-17-4-2-1-3-15(17)18-16(11-21-22-18)19(23)12-5-6-12/h1-4,7-12,19H,5-6H2,(H,21,22)
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n/an/a 0.420n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481069
PNG
(CHEMBL571175)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(Cl)cc12
Show InChI InChI=1S/C20H15ClF3N3O2S/c21-13-5-8-15-17(9-13)27(19(11-1-2-11)16-10-25-26-18(15)16)30(28,29)14-6-3-12(4-7-14)20(22,23)24/h3-11,19H,1-2H2,(H,25,26)
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n/an/a 0.440n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481075
PNG
(CHEMBL571817)
Show SMILES Fc1cc2N(C(C3CC3)c3c[nH]nc3-c2cc1F)S(=O)(=O)c1ncc(Cl)s1
Show InChI InChI=1S/C16H11ClF2N4O2S2/c17-13-6-20-16(26-13)27(24,25)23-12-4-11(19)10(18)3-8(12)14-9(5-21-22-14)15(23)7-1-2-7/h3-7,15H,1-2H2,(H,21,22)
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n/an/a 0.460n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481048
PNG
(CHEMBL584115)
Show SMILES Fc1cc2N(C(C3CC3)c3c[nH]nc3-c2cc1F)S(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C17H12ClF2N3O2S2/c18-14-3-4-15(26-14)27(24,25)23-13-6-12(20)11(19)5-9(13)16-10(7-21-22-16)17(23)8-1-2-8/h3-8,17H,1-2H2,(H,21,22)
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n/an/a 0.520n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481088
PNG
(CHEMBL568891)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C24H23F3N4O3S/c25-24(26,27)16-3-6-18(7-4-16)35(32,33)31-21-13-17(30-9-11-34-12-10-30)5-8-19(21)22-20(14-28-29-22)23(31)15-1-2-15/h3-8,13-15,23H,1-2,9-12H2,(H,28,29)
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n/an/a 0.580n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481065
PNG
(CHEMBL571818)
Show SMILES C[C@H]1N(c2ccc(F)cc2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C17H13ClFN3O2S/c1-10-15-9-20-21-17(15)14-8-12(19)4-7-16(14)22(10)25(23,24)13-5-2-11(18)3-6-13/h2-10H,1H3,(H,20,21)/t10-/m1/s1
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n/an/a 0.620n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481054
PNG
(CHEMBL583674)
Show SMILES CC1N(c2cc(O)ccc2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H14ClN3O3S/c1-10-15-9-19-20-17(15)14-7-4-12(22)8-16(14)21(10)25(23,24)13-5-2-11(18)3-6-13/h2-10,22H,1H3,(H,19,20)
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n/an/a 0.650n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481079
PNG
(CHEMBL585538)
Show SMILES Fc1ccc2N([C@H](C3CC3)c3c[nH]nc3-c2c1)S(=O)(=O)c1ccc(cn1)C(F)(F)F |r|
Show InChI InChI=1S/C19H14F4N4O2S/c20-12-4-5-15-13(7-12)17-14(9-25-26-17)18(10-1-2-10)27(15)30(28,29)16-6-3-11(8-24-16)19(21,22)23/h3-10,18H,1-2H2,(H,25,26)/t18-/m1/s1
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481067
PNG
(CHEMBL571387)
Show SMILES O=S(=O)(N1C(C2CC2)c2c[nH]nc2-c2ccccc12)c1ccc(cc1)C#N
Show InChI InChI=1S/C20H16N4O2S/c21-11-13-5-9-15(10-6-13)27(25,26)24-18-4-2-1-3-16(18)19-17(12-22-23-19)20(24)14-7-8-14/h1-6,9-10,12,14,20H,7-8H2,(H,22,23)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481045
PNG
(CHEMBL569570)
Show SMILES FC(F)Oc1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2cc(F)ccc12
Show InChI InChI=1S/C20H16F3N3O3S/c21-12-3-8-17-15(9-12)18-16(10-24-25-18)19(11-1-2-11)26(17)30(27,28)14-6-4-13(5-7-14)29-20(22)23/h3-11,19-20H,1-2H2,(H,24,25)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481057
PNG
(CHEMBL571822)
Show SMILES CC1N(c2cc(OC(=O)N(C)C)ccc2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H19ClN4O4S/c1-12-17-11-22-23-19(17)16-9-6-14(29-20(26)24(2)3)10-18(16)25(12)30(27,28)15-7-4-13(21)5-8-15/h4-12H,1-3H3,(H,22,23)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50438363
PNG
(CHEMBL2408751)
Show SMILES CCC[C@@]1(C)C[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c2cc(CC(C)(C)C)ccc2O1 |r|
Show InChI InChI=1S/C30H42F2N2O3/c1-7-10-30(6)17-26(24-13-20(16-29(3,4)5)8-9-28(24)37-30)33-18-27(36)25(34-19(2)35)14-21-11-22(31)15-23(32)12-21/h8-9,11-13,15,25-27,33,36H,7,10,14,16-18H2,1-6H3,(H,34,35)/t25-,26-,27+,30-/m0/s1
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measu...


Bioorg Med Chem Lett 23: 4674-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.006
BindingDB Entry DOI: 10.7270/Q29W0GWT
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481084
PNG
(CHEMBL570471)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2cccnc12
Show InChI InChI=1S/C19H15F3N4O2S/c20-19(21,22)12-5-7-13(8-6-12)29(27,28)26-17(11-3-4-11)15-10-24-25-16(15)14-2-1-9-23-18(14)26/h1-2,5-11,17H,3-4H2,(H,24,25)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481060
PNG
(CHEMBL571590)
Show SMILES CC1N(c2ccccc2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H14ClN3O2S/c1-11-15-10-19-20-17(15)14-4-2-3-5-16(14)21(11)24(22,23)13-8-6-12(18)7-9-13/h2-11H,1H3,(H,19,20)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50437671
PNG
(CHEMBL2408057)
Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r|
Show InChI InChI=1S/C31H37FN6O5/c1-4-36(5-2)30-33-20-26(38(6-3)28(39)22-11-13-23(32)14-12-22)27(35-30)34-25(29(40)41)19-21-9-15-24(16-10-21)43-31(42)37-17-7-8-18-37/h9-16,20,25H,4-8,17-19H2,1-3H3,(H,40,41)(H,33,34,35)/t25-/m0/s1
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin


Bioorg Med Chem Lett 23: 4370-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481083
PNG
(CHEMBL584536)
Show SMILES Fc1ccc2N(C(C3CC3)c3c[nH]nc3-c2c1)S(=O)(=O)c1ccc(Cl)cn1
Show InChI InChI=1S/C18H14ClFN4O2S/c19-11-3-6-16(21-8-11)27(25,26)24-15-5-4-12(20)7-13(15)17-14(9-22-23-17)18(24)10-1-2-10/h3-10,18H,1-2H2,(H,22,23)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50437674
PNG
(CHEMBL2408066)
Show SMILES CCN(CC)c1ncc(N(CC)C(=O)N2CCOCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r|
Show InChI InChI=1S/C29H41N7O6/c1-4-33(5-2)27-30-20-24(36(6-3)28(39)34-15-17-41-18-16-34)25(32-27)31-23(26(37)38)19-21-9-11-22(12-10-21)42-29(40)35-13-7-8-14-35/h9-12,20,23H,4-8,13-19H2,1-3H3,(H,37,38)(H,30,31,32)/t23-/m0/s1
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin


Bioorg Med Chem Lett 23: 4370-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481082
PNG
(CHEMBL571173)
Show SMILES CC1N(c2cccc(F)c2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H13ClFN3O2S/c1-10-13-9-20-21-17(13)16-14(19)3-2-4-15(16)22(10)25(23,24)12-7-5-11(18)6-8-12/h2-10H,1H3,(H,20,21)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481078
PNG
(CHEMBL572033)
Show SMILES CC1N(c2cc(OCc3ccccc3)ccc2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H20ClN3O3S/c1-16-22-14-26-27-24(22)21-12-9-19(31-15-17-5-3-2-4-6-17)13-23(21)28(16)32(29,30)20-10-7-18(25)8-11-20/h2-14,16H,15H2,1H3,(H,26,27)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50437660
PNG
(CHEMBL2408058)
Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2cccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r|
Show InChI InChI=1S/C29H36N6O5S/c1-4-33(5-2)28-30-19-23(35(6-3)26(36)24-10-9-17-41-24)25(32-28)31-22(27(37)38)18-20-11-13-21(14-12-20)40-29(39)34-15-7-8-16-34/h9-14,17,19,22H,4-8,15-16,18H2,1-3H3,(H,37,38)(H,30,31,32)/t22-/m0/s1
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin


Bioorg Med Chem Lett 23: 4370-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481071
PNG
(CHEMBL571172)
Show SMILES CC1N(c2ccc(F)cc2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H13ClFN3O2S/c1-10-15-9-20-21-17(15)14-8-12(19)4-7-16(14)22(10)25(23,24)13-5-2-11(18)3-6-13/h2-10H,1H3,(H,20,21)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50437663
PNG
(CHEMBL2408059)
Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2ccsc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r|
Show InChI InChI=1S/C29H36N6O5S/c1-4-33(5-2)28-30-18-24(35(6-3)26(36)21-13-16-41-19-21)25(32-28)31-23(27(37)38)17-20-9-11-22(12-10-20)40-29(39)34-14-7-8-15-34/h9-13,16,18-19,23H,4-8,14-15,17H2,1-3H3,(H,37,38)(H,30,31,32)/t23-/m0/s1
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin


Bioorg Med Chem Lett 23: 4370-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481085
PNG
(CHEMBL584329)
Show SMILES COc1ccc2-c3n[nH]cc3C(C)N(c2c1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H16ClN3O3S/c1-11-16-10-20-21-18(16)15-8-5-13(25-2)9-17(15)22(11)26(23,24)14-6-3-12(19)4-7-14/h3-11H,1-2H3,(H,20,21)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50438362
PNG
(CHEMBL2408752)
Show SMILES CCC[C@]1(C)C[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c2cc(CC(C)(C)C)ccc2O1 |r|
Show InChI InChI=1S/C30H42F2N2O3/c1-7-10-30(6)17-26(24-13-20(16-29(3,4)5)8-9-28(24)37-30)33-18-27(36)25(34-19(2)35)14-21-11-22(31)15-23(32)12-21/h8-9,11-13,15,25-27,33,36H,7,10,14,16-18H2,1-6H3,(H,34,35)/t25-,26-,27+,30+/m0/s1
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measu...


Bioorg Med Chem Lett 23: 4674-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.006
BindingDB Entry DOI: 10.7270/Q29W0GWT
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481066
PNG
(CHEMBL571807)
Show SMILES CC1N(c2cc(F)ccc2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H13ClFN3O2S/c1-10-15-9-20-21-17(15)14-7-4-12(19)8-16(14)22(10)25(23,24)13-5-2-11(18)3-6-13/h2-10H,1H3,(H,20,21)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481052
PNG
(CHEMBL570032)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ncccc12
Show InChI InChI=1S/C19H15F3N4O2S/c20-19(21,22)12-5-7-13(8-6-12)29(27,28)26-15-2-1-9-23-17(15)16-14(10-24-25-16)18(26)11-3-4-11/h1-2,5-11,18H,3-4H2,(H,24,25)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50437669
PNG
(CHEMBL2408056)
Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2cccc(F)c2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r|
Show InChI InChI=1S/C31H37FN6O5/c1-4-36(5-2)30-33-20-26(38(6-3)28(39)22-10-9-11-23(32)19-22)27(35-30)34-25(29(40)41)18-21-12-14-24(15-13-21)43-31(42)37-16-7-8-17-37/h9-15,19-20,25H,4-8,16-18H2,1-3H3,(H,40,41)(H,33,34,35)/t25-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin


Bioorg Med Chem Lett 23: 4370-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481053
PNG
(CHEMBL571604)
Show SMILES [O-][n+]1ccc2-c3n[nH]cc3C(C3CC3)N(c2c1)S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C19H15F3N4O3S/c20-19(21,22)12-3-5-13(6-4-12)30(28,29)26-16-10-25(27)8-7-14(16)17-15(9-23-24-17)18(26)11-1-2-11/h3-11,18H,1-2H2,(H,23,24)
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n/an/a 2.40n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481077
PNG
(CHEMBL571522)
Show SMILES CC1N(c2cnccc2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN4O2S/c1-10-14-8-19-20-16(14)13-6-7-18-9-15(13)21(10)24(22,23)12-4-2-11(17)3-5-12/h2-10H,1H3,(H,19,20)
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n/an/a 2.60n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50437666
PNG
(CHEMBL2408055)
Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2ccccc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r|
Show InChI InChI=1S/C31H37FN6O5/c1-4-36(5-2)30-33-20-26(38(6-3)28(39)23-11-7-8-12-24(23)32)27(35-30)34-25(29(40)41)19-21-13-15-22(16-14-21)43-31(42)37-17-9-10-18-37/h7-8,11-16,20,25H,4-6,9-10,17-19H2,1-3H3,(H,40,41)(H,33,34,35)/t25-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin


Bioorg Med Chem Lett 23: 4370-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50437662
PNG
(CHEMBL2408061)
Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2nccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r|
Show InChI InChI=1S/C28H35N7O5S/c1-4-33(5-2)27-30-18-22(35(6-3)25(36)24-29-13-16-41-24)23(32-27)31-21(26(37)38)17-19-9-11-20(12-10-19)40-28(39)34-14-7-8-15-34/h9-13,16,18,21H,4-8,14-15,17H2,1-3H3,(H,37,38)(H,30,31,32)/t21-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin


Bioorg Med Chem Lett 23: 4370-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481047
PNG
(CHEMBL569789)
Show SMILES Fc1cc2N(C(C3CC3)c3c[nH]nc3-c2cc1F)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C17H13F2N3O2S2/c18-12-6-10-14(7-13(12)19)22(26(23,24)15-2-1-5-25-15)17(9-3-4-9)11-8-20-21-16(10)11/h1-2,5-9,17H,3-4H2,(H,20,21)
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n/an/a 2.90n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))
BDBM50437674
PNG
(CHEMBL2408066)
Show SMILES CCN(CC)c1ncc(N(CC)C(=O)N2CCOCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r|
Show InChI InChI=1S/C29H41N7O6/c1-4-33(5-2)27-30-20-24(36(6-3)28(39)34-15-17-41-18-16-34)25(32-27)31-23(26(37)38)19-21-9-11-22(12-10-21)42-29(40)35-13-7-8-14-35/h9-12,20,23H,4-8,13-19H2,1-3H3,(H,37,38)(H,30,31,32)/t23-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1


Bioorg Med Chem Lett 23: 4370-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50437668
PNG
(CHEMBL2407099)
Show SMILES CCN(CC)c1ncc(N(CC)C(C)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r|
Show InChI InChI=1S/C26H36N6O5/c1-5-30(6-2)25-27-17-22(32(7-3)18(4)33)23(29-25)28-21(24(34)35)16-19-10-12-20(13-11-19)37-26(36)31-14-8-9-15-31/h10-13,17,21H,5-9,14-16H2,1-4H3,(H,34,35)(H,27,28,29)/t21-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin


Bioorg Med Chem Lett 23: 4370-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481072
PNG
(CHEMBL571382)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccccc12
Show InChI InChI=1S/C20H19N3O3S/c1-26-14-8-10-15(11-9-14)27(24,25)23-18-5-3-2-4-16(18)19-17(12-21-22-19)20(23)13-6-7-13/h2-5,8-13,20H,6-7H2,1H3,(H,21,22)
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n/an/a 3.20n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50302846
PNG
(CHEMBL570165 | benzyl 3-((2R,3S)-3-acetamido-4-(3,...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCN(C1)C(=O)OCc1ccccc1)c1cccc(c1)C(C)(C)C |r|
Show InChI InChI=1S/C35H43F2N3O4/c1-24(41)39-31(18-26-16-29(36)20-30(37)17-26)32(42)21-38-35(28-13-8-12-27(19-28)34(2,3)4)14-9-15-40(23-35)33(43)44-22-25-10-6-5-7-11-25/h5-8,10-13,16-17,19-20,31-32,38,42H,9,14-15,18,21-23H2,1-4H3,(H,39,41)/t31-,32+,35?/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay


Bioorg Med Chem Lett 19: 6386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.061
BindingDB Entry DOI: 10.7270/Q23779NV
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50437665
PNG
(CHEMBL2408065)
Show SMILES CCN(CC)c1ncc(N(CC)C(=O)N2CCCCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r|
Show InChI InChI=1S/C30H43N7O5/c1-4-34(5-2)28-31-21-25(37(6-3)29(40)35-16-8-7-9-17-35)26(33-28)32-24(27(38)39)20-22-12-14-23(15-13-22)42-30(41)36-18-10-11-19-36/h12-15,21,24H,4-11,16-20H2,1-3H3,(H,38,39)(H,31,32,33)/t24-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin


Bioorg Med Chem Lett 23: 4370-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91
More data for this
Ligand-Target Pair
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