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Compile Data Set for Download or QSAR

Found 110 hits with Last Name = 'brown' and Initial = 'wc'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114806
PNG
(CHEMBL3609752)
Show SMILES COc1cc(ccc1-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O)-n1cnc(C)c1 |r|
Show InChI InChI=1/C25H22F4N6O2/c1-15-11-33(14-30-15)16-6-7-18(23(10-16)37-2)20-12-35(32-31-20)22-9-8-17-19(26)4-3-5-21(17)34(24(22)36)13-25(27,28)29/h3-7,10-12,14,22H,8-9,13H2,1-2H3/t22-/s2
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1.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114807
PNG
(CHEMBL3608385)
Show SMILES Cc1cn(cn1)-c1ccc(cc1OCC(F)(F)F)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C26H21F7N6O2/c1-15-10-37(14-34-15)21-7-5-16(9-23(21)41-13-26(31,32)33)19-11-39(36-35-19)22-8-6-17-18(27)3-2-4-20(17)38(24(22)40)12-25(28,29)30/h2-5,7,9-11,14,22H,6,8,12-13H2,1H3/t22-/s2
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2.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114800
PNG
(CHEMBL3609749)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3/t22-/s2
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2.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114836
PNG
(CHEMBL3608387)
Show SMILES COc1c(F)c(ccc1-n1cnc(C)c1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C25H21F5N6O2/c1-14-10-34(13-31-14)20-8-7-16(22(27)23(20)38-2)18-11-36(33-32-18)21-9-6-15-17(26)4-3-5-19(15)35(24(21)37)12-25(28,29)30/h3-5,7-8,10-11,13,21H,6,9,12H2,1-2H3/t21-/s2
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3.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114805
PNG
(CHEMBL3608384)
Show SMILES Cc1cn(cn1)-c1ccc(cc1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C24H20F4N6O/c1-15-11-32(14-29-15)17-7-5-16(6-8-17)20-12-34(31-30-20)22-10-9-18-19(25)3-2-4-21(18)33(23(22)35)13-24(26,27)28/h2-8,11-12,14,22H,9-10,13H2,1H3/t22-/s2
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3.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114837
PNG
(CHEMBL3609755)
Show SMILES COc1c(F)c(ccc1-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O)-n1cnc(C)c1 |r|
Show InChI InChI=1/C25H21F5N6O2/c1-14-10-34(13-31-14)20-8-7-16(23(38-2)22(20)27)18-11-36(33-32-18)21-9-6-15-17(26)4-3-5-19(15)35(24(21)37)12-25(28,29)30/h3-5,7-8,10-11,13,21H,6,9,12H2,1-2H3/t21-/s2
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6.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114810
PNG
(CHEMBL3609754)
Show SMILES Cc1cn(cn1)-c1ccc(-c2cn(nn2)[C@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)c(F)c1 |r|
Show InChI InChI=1/C24H19F5N6O/c1-14-10-33(13-30-14)15-5-6-16(19(26)9-15)20-11-35(32-31-20)22-8-7-17-18(25)3-2-4-21(17)34(23(22)36)12-24(27,28)29/h2-6,9-11,13,22H,7-8,12H2,1H3/t22-/s2
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8.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114845
PNG
(CHEMBL3609759)
Show SMILES COc1cc(ccc1-n1cnc(C)n1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C24H21F4N7O2/c1-14-29-13-35(31-14)20-8-6-15(10-22(20)37-2)18-11-34(32-30-18)21-9-7-16-17(25)4-3-5-19(16)33(23(21)36)12-24(26,27)28/h3-6,8,10-11,13,21H,7,9,12H2,1-2H3/t21-/s2
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1.90E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114798
PNG
(CHEMBL3608381)
Show SMILES COc1cc(ccc1-c1ccnc(C)c1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C27H23F4N5O2/c1-16-12-17(10-11-32-16)19-7-6-18(13-25(19)38-2)22-14-36(34-33-22)24-9-8-20-21(28)4-3-5-23(20)35(26(24)37)15-27(29,30)31/h3-7,10-14,24H,8-9,15H2,1-2H3/t24-/s2
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114806
PNG
(CHEMBL3609752)
Show SMILES COc1cc(ccc1-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O)-n1cnc(C)c1 |r|
Show InChI InChI=1/C25H22F4N6O2/c1-15-11-33(14-30-15)16-6-7-18(23(10-16)37-2)20-12-35(32-31-20)22-9-8-17-19(26)4-3-5-21(17)34(24(22)36)13-25(27,28)29/h3-7,10-12,14,22H,8-9,13H2,1-2H3/t22-/s2
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114837
PNG
(CHEMBL3609755)
Show SMILES COc1c(F)c(ccc1-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O)-n1cnc(C)c1 |r|
Show InChI InChI=1/C25H21F5N6O2/c1-14-10-34(13-31-14)20-8-7-16(23(38-2)22(20)27)18-11-36(33-32-18)21-9-6-15-17(26)4-3-5-19(15)35(24(21)37)12-25(28,29)30/h3-5,7-8,10-11,13,21H,6,9,12H2,1-2H3/t21-/s2
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114798
PNG
(CHEMBL3608381)
Show SMILES COc1cc(ccc1-c1ccnc(C)c1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C27H23F4N5O2/c1-16-12-17(10-11-32-16)19-7-6-18(13-25(19)38-2)22-14-36(34-33-22)24-9-8-20-21(28)4-3-5-23(20)35(26(24)37)15-27(29,30)31/h3-7,10-14,24H,8-9,15H2,1-2H3/t24-/s2
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50201564
PNG
(CHEMBL3890777)
Show SMILES NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12 |r|
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n/an/a 19n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal 6His-tagged complement factor D (26 to 253 residues) expressed in Sf9 insect cells preincubated for 1 hr f...


ACS Med Chem Lett 7: 1092-1096 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00299
BindingDB Entry DOI: 10.7270/Q26T0PM3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Factor D


(Homo sapiens (Human))
BDBM50201568
PNG
(CHEMBL3951127)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(Br)n1)C(=O)Cn1ncc2ccccc12 |r|
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n/an/a 19n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human serum factor D-mediated complement activation in rabbit erythrocytes assessed as reduction in rabbit erythrocyte hemolysis preinc...


ACS Med Chem Lett 7: 1092-1096 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00299
BindingDB Entry DOI: 10.7270/Q26T0PM3
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114793
PNG
(CHEMBL3608392)
Show SMILES COc1cc(ccc1-c1cnn(C)c1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C25H22F4N6O2/c1-33-12-16(11-30-33)17-7-6-15(10-23(17)37-2)20-13-35(32-31-20)22-9-8-18-19(26)4-3-5-21(18)34(24(22)36)14-25(27,28)29/h3-7,10-13,22H,8-9,14H2,1-2H3/t22-/s2
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n/an/a 26n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50201564
PNG
(CHEMBL3890777)
Show SMILES NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12 |r|
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n/an/a 27n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of human complement factor D preincubated for 1 hr followed by addition of Z-Lys-thiobenzyl ester as substrate measured over 5...


ACS Med Chem Lett 7: 1092-1096 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00299
BindingDB Entry DOI: 10.7270/Q26T0PM3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114796
PNG
(CHEMBL3608380)
Show SMILES COc1cc(ccc1-c1sc(C)nc1C)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C26H23F4N5O2S/c1-14-24(38-15(2)31-14)18-8-7-16(11-23(18)37-3)20-12-35(33-32-20)22-10-9-17-19(27)5-4-6-21(17)34(25(22)36)13-26(28,29)30/h4-8,11-12,22H,9-10,13H2,1-3H3/t22-/s2
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n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114803
PNG
(CHEMBL3608383)
Show SMILES COc1cc(ccc1-n1cc(C)nc1C)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C26H24F4N6O2/c1-15-12-34(16(2)31-15)22-9-7-17(11-24(22)38-3)20-13-36(33-32-20)23-10-8-18-19(27)5-4-6-21(18)35(25(23)37)14-26(28,29)30/h4-7,9,11-13,23H,8,10,14H2,1-3H3/t23-/s2
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n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114842
PNG
(CHEMBL3608390)
Show SMILES COc1cc(cnc1-n1cnc(C)c1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C24H21F4N7O2/c1-14-10-33(13-30-14)22-21(37-2)8-15(9-29-22)18-11-35(32-31-18)20-7-6-16-17(25)4-3-5-19(16)34(23(20)36)12-24(26,27)28/h3-5,8-11,13,20H,6-7,12H2,1-2H3/t20-/s2
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n/an/a 29n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114800
PNG
(CHEMBL3609749)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3/t22-/s2
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n/an/a 31n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50201565
PNG
(CHEMBL3941259)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(Br)n1)C(=O)Cn1nc(C(N)=O)c2cccnc12 |r|
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n/an/a 32n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of human complement factor D preincubated for 1 hr followed by addition of Z-Lys-thiobenzyl ester as substrate measured over 5...


ACS Med Chem Lett 7: 1092-1096 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00299
BindingDB Entry DOI: 10.7270/Q26T0PM3
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114836
PNG
(CHEMBL3608387)
Show SMILES COc1c(F)c(ccc1-n1cnc(C)c1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C25H21F5N6O2/c1-14-10-34(13-31-14)20-8-7-16(22(27)23(20)38-2)18-11-36(33-32-18)21-9-6-15-17(26)4-3-5-19(15)35(24(21)37)12-25(28,29)30/h3-5,7-8,10-11,13,21H,6,9,12H2,1-2H3/t21-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114802
PNG
(CHEMBL3609750)
Show SMILES COc1cc(ccc1-n1ccnc1C)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C25H22F4N6O2/c1-15-30-10-11-33(15)21-8-6-16(12-23(21)37-2)19-13-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)14-25(27,28)29/h3-6,8,10-13,22H,7,9,14H2,1-2H3/t22-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114845
PNG
(CHEMBL3609759)
Show SMILES COc1cc(ccc1-n1cnc(C)n1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C24H21F4N7O2/c1-14-29-13-35(31-14)20-8-6-15(10-22(20)37-2)18-11-34(32-30-18)21-9-7-16-17(25)4-3-5-19(16)33(23(21)36)12-24(26,27)28/h3-6,8,10-11,13,21H,7,9,12H2,1-2H3/t21-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114791
PNG
(CHEMBL3609748)
Show SMILES CC(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(O)=O)C[C@H]1c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1/C23H31F6NO2/c1-15(2)3-8-19(9-11-22(24,25)26)30-12-10-16(14-21(31)32)13-20(30)17-4-6-18(7-5-17)23(27,28)29/h4-7,15-16,19-20H,3,8-14H2,1-2H3,(H,31,32)/t16-,19-,20+/s2
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n/an/a 45n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SKNBE-2 cells assessed as inhibition of intracellular amyloid beta 42 production after 6 hrs by sandwich ELISA


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50201565
PNG
(CHEMBL3941259)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(Br)n1)C(=O)Cn1nc(C(N)=O)c2cccnc12 |r|
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n/an/a 47n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human serum factor D-mediated complement activation in rabbit erythrocytes assessed as reduction in rabbit erythrocyte hemolysis preinc...


ACS Med Chem Lett 7: 1092-1096 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00299
BindingDB Entry DOI: 10.7270/Q26T0PM3
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114839
PNG
(CHEMBL3609756)
Show SMILES Cc1cn(cn1)-c1ccc(cc1C#N)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C25H19F4N7O/c1-15-11-34(14-31-15)21-7-5-16(9-17(21)10-30)20-12-36(33-32-20)23-8-6-18-19(26)3-2-4-22(18)35(24(23)37)13-25(27,28)29/h2-5,7,9,11-12,14,23H,6,8,13H2,1H3/t23-/s2
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n/an/a 50n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114804
PNG
(CHEMBL3609751)
Show SMILES COc1cc(ccc1-n1cnc(c1)C(F)(F)F)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C25H19F7N6O2/c1-40-21-9-14(5-7-19(21)36-11-22(33-13-36)25(30,31)32)17-10-38(35-34-17)20-8-6-15-16(26)3-2-4-18(15)37(23(20)39)12-24(27,28)29/h2-5,7,9-11,13,20H,6,8,12H2,1H3/t20-/s2
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n/an/a 56n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114810
PNG
(CHEMBL3609754)
Show SMILES Cc1cn(cn1)-c1ccc(-c2cn(nn2)[C@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)c(F)c1 |r|
Show InChI InChI=1/C24H19F5N6O/c1-14-10-33(13-30-14)15-5-6-16(19(26)9-15)20-11-35(32-31-20)22-8-7-17-18(25)3-2-4-21(17)34(23(22)36)12-24(27,28)29/h2-6,9-11,13,22H,7-8,12H2,1H3/t22-/s2
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n/an/a 58n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114844
PNG
(CHEMBL3608391)
Show SMILES Cc1cn(cn1)-c1ncc(s1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C21H17F4N7OS/c1-12-8-30(11-27-12)20-26-7-18(34-20)15-9-32(29-28-15)17-6-5-13-14(22)3-2-4-16(13)31(19(17)33)10-21(23,24)25/h2-4,7-9,11,17H,5-6,10H2,1H3/t17-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114789
PNG
(CHEMBL3609747)
Show SMILES OC(=O)[C@H](CC1CCC1)c1cc(Cl)c(OCC(F)(F)F)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1/C22H19ClF6O3/c23-18-10-14(17(20(30)31)8-12-2-1-3-12)9-16(19(18)32-11-21(24,25)26)13-4-6-15(7-5-13)22(27,28)29/h4-7,9-10,12,17H,1-3,8,11H2,(H,30,31)/t17-/s2
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n/an/a 67n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human H4 cells expressing wild type APP751 assessed as inhibition of intracellular amyloid beta 42 production after ...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114796
PNG
(CHEMBL3608380)
Show SMILES COc1cc(ccc1-c1sc(C)nc1C)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C26H23F4N5O2S/c1-14-24(38-15(2)31-14)18-8-7-16(11-23(18)37-3)20-12-35(33-32-20)22-10-9-17-19(27)5-4-6-21(17)34(25(22)36)13-26(28,29)30/h4-8,11-12,22H,9-10,13H2,1-3H3/t22-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114805
PNG
(CHEMBL3608384)
Show SMILES Cc1cn(cn1)-c1ccc(cc1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C24H20F4N6O/c1-15-11-32(14-29-15)17-7-5-16(6-8-17)20-12-34(31-30-20)22-10-9-18-19(25)3-2-4-21(18)33(23(22)35)13-24(26,27)28/h2-8,11-12,14,22H,9-10,13H2,1H3/t22-/s2
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n/an/a 70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114806
PNG
(CHEMBL3609752)
Show SMILES COc1cc(ccc1-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O)-n1cnc(C)c1 |r|
Show InChI InChI=1/C25H22F4N6O2/c1-15-11-33(14-30-15)16-6-7-18(23(10-16)37-2)20-12-35(32-31-20)22-9-8-17-19(26)4-3-5-21(17)34(24(22)36)13-25(27,28)29/h3-7,10-12,14,22H,8-9,13H2,1-2H3/t22-/s2
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n/an/a 73n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50201569
PNG
(CHEMBL3924715)
Show SMILES Brc1cccc(NC(=O)[C@@H]2SCCN2C(=O)Cn2ncc3ccccc23)n1 |r|
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University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human serum factor D-mediated complement activation in rabbit erythrocytes assessed as reduction in rabbit erythrocyte hemolysis preinc...


ACS Med Chem Lett 7: 1092-1096 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00299
BindingDB Entry DOI: 10.7270/Q26T0PM3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114809
PNG
(CHEMBL3608386)
Show SMILES Cc1cn(cn1)-c1ccc(cc1F)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C24H19F5N6O/c1-14-10-33(13-30-14)21-7-5-15(9-18(21)26)19-11-35(32-31-19)22-8-6-16-17(25)3-2-4-20(16)34(23(22)36)12-24(27,28)29/h2-5,7,9-11,13,22H,6,8,12H2,1H3/t22-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114807
PNG
(CHEMBL3608385)
Show SMILES Cc1cn(cn1)-c1ccc(cc1OCC(F)(F)F)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C26H21F7N6O2/c1-15-10-37(14-34-15)21-7-5-16(9-23(21)41-13-26(31,32)33)19-11-39(36-35-19)22-8-6-17-18(27)3-2-4-20(17)38(24(22)40)12-25(28,29)30/h2-5,7,9-11,14,22H,6,8,12-13H2,1H3/t22-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50364033
PNG
(CHEMBL1224151)
Show SMILES COc1cc(\C=C2/CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1 |r|
Show InChI InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in HEK293 cells expressing Swedish mutant APP assessed as inhibition of intracellular amyloid beta 42 production after ...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50201566
PNG
(CHEMBL2220483)
Show SMILES NC(=N)c1cc2ccc(OC(=O)c3cccs3)cc2s1
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University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to complement factor D (unknown origin)


ACS Med Chem Lett 7: 1092-1096 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00299
BindingDB Entry DOI: 10.7270/Q26T0PM3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50350777
PNG
(CHEMBL1818827)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(Cc2cc(Br)cc(Br)c2)nn1
Show InChI InChI=1S/C20H17Br2N5O/c1-13-9-26(12-23-13)19-4-3-15(7-20(19)28-2)18-11-27(25-24-18)10-14-5-16(21)8-17(22)6-14/h3-9,11-12H,10H2,1-2H3
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Merck Research Laboratories Boston

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by radioligand displacement assay


Bioorg Med Chem Lett 21: 4083-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.089
BindingDB Entry DOI: 10.7270/Q2Z3201J
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114837
PNG
(CHEMBL3609755)
Show SMILES COc1c(F)c(ccc1-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O)-n1cnc(C)c1 |r|
Show InChI InChI=1/C25H21F5N6O2/c1-14-10-34(13-31-14)20-8-7-16(23(38-2)22(20)27)18-11-36(33-32-18)21-9-6-15-17(26)4-3-5-19(15)35(24(21)37)12-25(28,29)30/h3-5,7-8,10-11,13,21H,6,9,12H2,1-2H3/t21-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114803
PNG
(CHEMBL3608383)
Show SMILES COc1cc(ccc1-n1cc(C)nc1C)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C26H24F4N6O2/c1-15-12-34(16(2)31-15)22-9-7-17(11-24(22)38-3)20-13-36(33-32-20)23-10-8-18-19(27)5-4-6-21(18)35(25(23)37)14-26(28,29)30/h4-7,9,11-13,23H,8,10,14H2,1-3H3/t23-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114801
PNG
(CHEMBL3608382)
Show SMILES COc1cc(ccc1-n1ccnc1)-c1cn(nn1)C1CCc2c(F)cccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1/C24H20F4N6O2/c1-36-22-11-15(5-7-20(22)32-10-9-29-14-32)18-12-34(31-30-18)21-8-6-16-17(25)3-2-4-19(16)33(23(21)35)13-24(26,27)28/h2-5,7,9-12,14,21H,6,8,13H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114792
PNG
(CHEMBL2169963)
Show SMILES CC(C)CC[C@@H](N1CC[C@@H](CC(O)=O)C[C@H]1c1ccc(cc1)C(F)(F)F)c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C26H31ClF3NO2/c1-17(2)3-12-23(19-6-10-22(27)11-7-19)31-14-13-18(16-25(32)33)15-24(31)20-4-8-21(9-5-20)26(28,29)30/h4-11,17-18,23-24H,3,12-16H2,1-2H3,(H,32,33)/t18-,23-,24+/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in HEK293 cells transfected with APPsw-6myc assessed as inhibition of intracellular amyloid beta 42 production after 16...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114793
PNG
(CHEMBL3608392)
Show SMILES COc1cc(ccc1-c1cnn(C)c1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C25H22F4N6O2/c1-33-12-16(11-30-33)17-7-6-15(10-23(17)37-2)20-13-35(32-31-20)22-9-8-18-19(26)4-3-5-21(18)34(24(22)36)14-25(27,28)29/h3-7,10-13,22H,8-9,14H2,1-2H3/t22-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114800
PNG
(CHEMBL3609749)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3/t22-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114799
PNG
(CHEMBL3608395)
Show SMILES Cc1cc(ccn1)C#Cc1cn(nn1)C1CCc2c(F)cccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1/C22H17F4N5O/c1-14-11-15(9-10-27-14)5-6-16-12-31(29-28-16)20-8-7-17-18(23)3-2-4-19(17)30(21(20)32)13-22(24,25)26/h2-4,9-12,20H,7-8,13H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114842
PNG
(CHEMBL3608390)
Show SMILES COc1cc(cnc1-n1cnc(C)c1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C24H21F4N7O2/c1-14-10-33(13-30-14)22-21(37-2)8-15(9-29-22)18-11-35(32-31-18)20-7-6-16-17(25)4-3-5-19(16)34(23(20)36)12-24(26,27)28/h3-5,8-11,13,20H,6-7,12H2,1-2H3/t20-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114790
PNG
(CHEMBL2151284)
Show SMILES CC(C)C[C@H](C(O)=O)c1cc(cc(c1)-c1ccc(cc1)C(F)(F)F)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1/C26H22F6O2/c1-15(2)11-23(24(33)34)20-13-18(16-3-7-21(8-4-16)25(27,28)29)12-19(14-20)17-5-9-22(10-6-17)26(30,31)32/h3-10,12-15,23H,11H2,1-2H3,(H,33,34)/t23-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SKNBE-2 cells transfected with wild type APP assessed as inhibition of intracellular amyloid beta 42 productio...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50201564
PNG
(CHEMBL3890777)
Show SMILES NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12 |r|
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University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human serum factor D-mediated complement activation in rabbit erythrocytes assessed as reduction in rabbit erythrocyte hemolysis preinc...


ACS Med Chem Lett 7: 1092-1096 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00299
BindingDB Entry DOI: 10.7270/Q26T0PM3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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