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Compile Data Set for Download or QSAR

Found 96 hits Enz. Inhib. hit(s) with all data for entry = 50045793   
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50081645
PNG
(CHEMBL3422237)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1cc(C)no1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C17H17F2N3O2S/c1-9-4-15(24-22-9)14-5-10-7-25-16(20)21-17(10,8-23-14)12-3-2-11(18)6-13(12)19/h2-4,6,10,14H,5,7-8H2,1H3,(H2,20,21)/t10-,14+,17-/s2
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM136576
PNG
(US8865706, 16)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cnn(C)c1)c1ccc(F)cc1F |c:4|
Show InChI InChI=1S/C18H20F2N4OS/c1-10-14-6-16(11-7-22-24(2)8-11)25-9-18(14,23-17(21)26-10)13-4-3-12(19)5-15(13)20/h3-5,7-8,10,14,16H,6,9H2,1-2H3,(H2,21,23)/t10-,14+,16-,18-/m1/s1
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50081646
PNG
(CHEMBL3422236)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1nc(C)co1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C17H17F2N3O2S/c1-9-6-23-15(21-9)14-4-10-7-25-16(20)22-17(10,8-24-14)12-3-2-11(18)5-13(12)19/h2-3,5-6,10,14H,4,7-8H2,1H3,(H2,20,22)/t10-,14+,17-/s2
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM41536
PNG
(US8865706, 15)
Show SMILES Cn1cc(cn1)[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:13|
Show InChI InChI=1S/C19H15F6N5O/c20-12-3-13(21)18(23)17(22)11(12)7-29-6-10(5-26-29)27-16(31)8-30-15(19(24)25)4-14(28-30)9-1-2-9/h3-6,9,19H,1-2,7-8H2,(H,27,31)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM148176
PNG
(US8962616, 22 | US8962616, 4)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1nc(C)co1)c1ccc(F)cc1F |r,c:4|
Show InChI InChI=1/C18H19F2N3O2S/c1-9-7-24-16(22-9)15-6-13-10(2)26-17(21)23-18(13,8-25-15)12-4-3-11(19)5-14(12)20/h3-5,7,10,13,15H,6,8H2,1-2H3,(H2,21,23)/t10-,13+,15-,18-/s2
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM136570
PNG
(US8865706, 9)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cc(C)no1)c1ccc(F)cc1F |c:4|
Show InChI InChI=1S/C18H19F2N3O2S/c1-9-5-16(25-23-9)15-7-13-10(2)26-17(21)22-18(13,8-24-15)12-4-3-11(19)6-14(12)20/h3-6,10,13,15H,7-8H2,1-2H3,(H2,21,22)/t10-,13+,15-,18-/m1/s1
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM136583
PNG
(US8865706, 22)
Show SMILES Cn1cc(cn1)[C@H]1C[C@H]2[C@@H](CF)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:15|
Show InChI InChI=1S/C18H19F3N4OS/c1-25-8-10(7-23-25)15-5-13-16(6-19)27-17(22)24-18(13,9-26-15)12-3-2-11(20)4-14(12)21/h2-4,7-8,13,15-16H,5-6,9H2,1H3,(H2,22,24)/t13-,15+,16+,18+/m0/s1
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50081642
PNG
(CHEMBL3422244)
Show SMILES [H][C@@]12C[C@@H](OC[C@@]1(N=C(N)S[C@@H]2CF)c1ccc(F)cc1F)c1nc(C)co1 |r,t:8|
Show InChI InChI=1/C18H18F3N3O2S/c1-9-7-25-16(23-9)14-5-12-15(6-19)27-17(22)24-18(12,8-26-14)11-3-2-10(20)4-13(11)21/h2-4,7,12,14-15H,5-6,8H2,1H3,(H2,22,24)/t12-,14+,15+,18+/s2
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM136574
PNG
(US8865706, 13)
Show SMILES Cc1cc(on1)[C@H]1C[C@H]2[C@@H](CF)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:15|
Show InChI InChI=1S/C18H18F3N3O2S/c1-9-4-15(26-24-9)14-6-12-16(7-19)27-17(22)23-18(12,8-25-14)11-3-2-10(20)5-13(11)21/h2-5,12,14,16H,6-8H2,1H3,(H2,22,23)/t12-,14+,16+,18+/m0/s1
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM148173
PNG
(US8962616, 1)
Show SMILES NC1=N[C@]2(CO[C@H](C[C@H]2CS1)c1ncco1)c1ccc(F)cc1F |r,t:1|
Show InChI InChI=1/C16H15F2N3O2S/c17-10-1-2-11(12(18)6-10)16-8-23-13(14-20-3-4-22-14)5-9(16)7-24-15(19)21-16/h1-4,6,9,13H,5,7-8H2,(H2,19,21)/t9-,13+,16-/s2
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM136576
PNG
(US8865706, 16)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cnn(C)c1)c1ccc(F)cc1F |c:4|
Show InChI InChI=1S/C18H20F2N4OS/c1-10-14-6-16(11-7-22-24(2)8-11)25-9-18(14,23-17(21)26-10)13-4-3-12(19)5-15(13)20/h3-5,7-8,10,14,16H,6,9H2,1-2H3,(H2,21,23)/t10-,14+,16-,18-/m1/s1
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM41536
PNG
(US8865706, 15)
Show SMILES Cn1cc(cn1)[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:13|
Show InChI InChI=1S/C19H15F6N5O/c20-12-3-13(21)18(23)17(22)11(12)7-29-6-10(5-26-29)27-16(31)8-30-15(19(24)25)4-14(28-30)9-1-2-9/h3-6,9,19H,1-2,7-8H2,(H,27,31)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM136574
PNG
(US8865706, 13)
Show SMILES Cc1cc(on1)[C@H]1C[C@H]2[C@@H](CF)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:15|
Show InChI InChI=1S/C18H18F3N3O2S/c1-9-4-15(26-24-9)14-6-12-16(7-19)27-17(22)23-18(12,8-25-14)11-3-2-10(20)5-13(11)21/h2-5,12,14,16H,6-8H2,1H3,(H2,22,23)/t12-,14+,16+,18+/m0/s1
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM142394
PNG
(US8933221, 4)
Show SMILES NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1ccc(F)cc1F |t:1|
Show InChI InChI=1S/C14H15F3N2OS/c15-5-10-3-8-6-21-13(18)19-14(8,7-20-10)11-2-1-9(16)4-12(11)17/h1-2,4,8,10H,3,5-7H2,(H2,18,19)/t8-,10+,14-/m0/s1
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM136583
PNG
(US8865706, 22)
Show SMILES Cn1cc(cn1)[C@H]1C[C@H]2[C@@H](CF)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:15|
Show InChI InChI=1S/C18H19F3N4OS/c1-25-8-10(7-23-25)15-5-13-16(6-19)27-17(22)24-18(13,9-26-15)12-3-2-11(20)4-14(12)21/h2-4,7-8,13,15-16H,5-6,9H2,1H3,(H2,22,24)/t13-,15+,16+,18+/m0/s1
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM136570
PNG
(US8865706, 9)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cc(C)no1)c1ccc(F)cc1F |c:4|
Show InChI InChI=1S/C18H19F2N3O2S/c1-9-5-16(25-23-9)15-7-13-10(2)26-17(21)22-18(13,8-24-15)12-4-3-11(19)6-14(12)20/h3-6,10,13,15H,7-8H2,1-2H3,(H2,21,22)/t10-,13+,15-,18-/m1/s1
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50081645
PNG
(CHEMBL3422237)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1cc(C)no1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C17H17F2N3O2S/c1-9-4-15(24-22-9)14-5-10-7-25-16(20)21-17(10,8-23-14)12-3-2-11(18)6-13(12)19/h2-4,6,10,14H,5,7-8H2,1H3,(H2,20,21)/t10-,14+,17-/s2
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50081646
PNG
(CHEMBL3422236)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1nc(C)co1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C17H17F2N3O2S/c1-9-6-23-15(21-9)14-4-10-7-25-16(20)22-17(10,8-24-14)12-3-2-11(18)5-13(12)19/h2-3,5-6,10,14H,4,7-8H2,1H3,(H2,20,22)/t10-,14+,17-/s2
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM148176
PNG
(US8962616, 22 | US8962616, 4)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1nc(C)co1)c1ccc(F)cc1F |r,c:4|
Show InChI InChI=1/C18H19F2N3O2S/c1-9-7-24-16(22-9)15-6-13-10(2)26-17(21)23-18(13,8-25-15)12-4-3-11(19)5-14(12)20/h3-5,7,10,13,15H,6,8H2,1-2H3,(H2,21,23)/t10-,13+,15-,18-/s2
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n/an/a 103n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50081642
PNG
(CHEMBL3422244)
Show SMILES [H][C@@]12C[C@@H](OC[C@@]1(N=C(N)S[C@@H]2CF)c1ccc(F)cc1F)c1nc(C)co1 |r,t:8|
Show InChI InChI=1/C18H18F3N3O2S/c1-9-7-25-16(23-9)14-5-12-15(6-19)27-17(22)24-18(12,8-26-14)11-3-2-10(20)4-13(11)21/h2-4,7,12,14-15H,5-6,8H2,1H3,(H2,22,24)/t12-,14+,15+,18+/s2
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50081645
PNG
(CHEMBL3422237)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1cc(C)no1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C17H17F2N3O2S/c1-9-4-15(24-22-9)14-5-10-7-25-16(20)21-17(10,8-23-14)12-3-2-11(18)6-13(12)19/h2-4,6,10,14H,5,7-8H2,1H3,(H2,20,21)/t10-,14+,17-/s2
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n/an/a 150n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM148173
PNG
(US8962616, 1)
Show SMILES NC1=N[C@]2(CO[C@H](C[C@H]2CS1)c1ncco1)c1ccc(F)cc1F |r,t:1|
Show InChI InChI=1/C16H15F2N3O2S/c17-10-1-2-11(12(18)6-10)16-8-23-13(14-20-3-4-22-14)5-9(16)7-24-15(19)21-16/h1-4,6,9,13H,5,7-8H2,(H2,19,21)/t9-,13+,16-/s2
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n/an/a 330n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50081644
PNG
(CHEMBL3422239)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1cn[nH]c1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C16H16F2N4OS/c17-11-1-2-12(13(18)4-11)16-8-23-14(9-5-20-21-6-9)3-10(16)7-24-15(19)22-16/h1-2,4-6,10,14H,3,7-8H2,(H2,19,22)(H,20,21)/t10-,14+,16-/s2
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n/an/a 370n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50081644
PNG
(CHEMBL3422239)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1cn[nH]c1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C16H16F2N4OS/c17-11-1-2-12(13(18)4-11)16-8-23-14(9-5-20-21-6-9)3-10(16)7-24-15(19)22-16/h1-2,4-6,10,14H,3,7-8H2,(H2,19,22)(H,20,21)/t10-,14+,16-/s2
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n/an/a 599n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM148173
PNG
(US8962616, 1)
Show SMILES NC1=N[C@]2(CO[C@H](C[C@H]2CS1)c1ncco1)c1ccc(F)cc1F |r,t:1|
Show InChI InChI=1/C16H15F2N3O2S/c17-10-1-2-11(12(18)6-10)16-8-23-13(14-20-3-4-22-14)5-9(16)7-24-15(19)21-16/h1-4,6,9,13H,5,7-8H2,(H2,19,21)/t9-,13+,16-/s2
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50081643
PNG
(CHEMBL3422240 | US9260455, 2)
Show SMILES [H][C@@]12C[C@H](COC)OC[C@@]1(N=C(N)S[C@@H]2C)c1ccc(F)cc1F |r,t:11|
Show InChI InChI=1/C16H20F2N2O2S/c1-9-13-6-11(7-21-2)22-8-16(13,20-15(19)23-9)12-4-3-10(17)5-14(12)18/h3-5,9,11,13H,6-8H2,1-2H3,(H2,19,20)/t9-,11-,13+,16-/s2
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078324
PNG
(CHEMBL3414708 | US9260455, 8)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](COC)C2)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C15H18F2N2O2S/c1-20-6-11-4-9-7-22-14(18)19-15(9,8-21-11)12-3-2-10(16)5-13(12)17/h2-3,5,9,11H,4,6-8H2,1H3,(H2,18,19)/t9-,11+,15-/s2
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n/an/a 855n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM142394
PNG
(US8933221, 4)
Show SMILES NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1ccc(F)cc1F |t:1|
Show InChI InChI=1S/C14H15F3N2OS/c15-5-10-3-8-6-21-13(18)19-14(8,7-20-10)11-2-1-9(16)4-12(11)17/h1-2,4,8,10H,3,5-7H2,(H2,18,19)/t8-,10+,14-/m0/s1
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n/an/a 1.07E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50081645
PNG
(CHEMBL3422237)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1cc(C)no1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C17H17F2N3O2S/c1-9-4-15(24-22-9)14-5-10-7-25-16(20)21-17(10,8-23-14)12-3-2-11(18)6-13(12)19/h2-4,6,10,14H,5,7-8H2,1H3,(H2,20,21)/t10-,14+,17-/s2
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n/an/a 1.60E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM136570
PNG
(US8865706, 9)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cc(C)no1)c1ccc(F)cc1F |c:4|
Show InChI InChI=1S/C18H19F2N3O2S/c1-9-5-16(25-23-9)15-7-13-10(2)26-17(21)22-18(13,8-24-15)12-4-3-11(19)6-14(12)20/h3-6,10,13,15H,7-8H2,1-2H3,(H2,21,22)/t10-,13+,15-,18-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50081646
PNG
(CHEMBL3422236)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1nc(C)co1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C17H17F2N3O2S/c1-9-6-23-15(21-9)14-4-10-7-25-16(20)22-17(10,8-24-14)12-3-2-11(18)5-13(12)19/h2-3,5-6,10,14H,4,7-8H2,1H3,(H2,20,22)/t10-,14+,17-/s2
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM148176
PNG
(US8962616, 22 | US8962616, 4)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1nc(C)co1)c1ccc(F)cc1F |r,c:4|
Show InChI InChI=1/C18H19F2N3O2S/c1-9-7-24-16(22-9)15-6-13-10(2)26-17(21)23-18(13,8-25-15)12-4-3-11(19)5-14(12)20/h3-5,7,10,13,15H,6,8H2,1-2H3,(H2,21,23)/t10-,13+,15-,18-/s2
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n/an/a 4.80E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM136576
PNG
(US8865706, 16)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cnn(C)c1)c1ccc(F)cc1F |c:4|
Show InChI InChI=1S/C18H20F2N4OS/c1-10-14-6-16(11-7-22-24(2)8-11)25-9-18(14,23-17(21)26-10)13-4-3-12(19)5-15(13)20/h3-5,7-8,10,14,16H,6,9H2,1-2H3,(H2,21,23)/t10-,14+,16-,18-/m1/s1
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n/an/a 4.80E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM41536
PNG
(US8865706, 15)
Show SMILES Cn1cc(cn1)[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:13|
Show InChI InChI=1S/C19H15F6N5O/c20-12-3-13(21)18(23)17(22)11(12)7-29-6-10(5-26-29)27-16(31)8-30-15(19(24)25)4-14(28-30)9-1-2-9/h3-6,9,19H,1-2,7-8H2,(H,27,31)
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n/an/a 4.90E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50081646
PNG
(CHEMBL3422236)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1nc(C)co1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C17H17F2N3O2S/c1-9-6-23-15(21-9)14-4-10-7-25-16(20)22-17(10,8-24-14)12-3-2-11(18)5-13(12)19/h2-3,5-6,10,14H,4,7-8H2,1H3,(H2,20,22)/t10-,14+,17-/s2
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n/an/a 5.50E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM136583
PNG
(US8865706, 22)
Show SMILES Cn1cc(cn1)[C@H]1C[C@H]2[C@@H](CF)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:15|
Show InChI InChI=1S/C18H19F3N4OS/c1-25-8-10(7-23-25)15-5-13-16(6-19)27-17(22)24-18(13,9-26-15)12-3-2-11(20)4-14(12)21/h2-4,7-8,13,15-16H,5-6,9H2,1H3,(H2,22,24)/t13-,15+,16+,18+/m0/s1
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n/an/a 6.60E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM136574
PNG
(US8865706, 13)
Show SMILES Cc1cc(on1)[C@H]1C[C@H]2[C@@H](CF)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:15|
Show InChI InChI=1S/C18H18F3N3O2S/c1-9-4-15(26-24-9)14-6-12-16(7-19)27-17(22)23-18(12,8-25-14)11-3-2-10(20)5-13(11)21/h2-5,12,14,16H,6-8H2,1H3,(H2,22,23)/t12-,14+,16+,18+/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50081645
PNG
(CHEMBL3422237)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1cc(C)no1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C17H17F2N3O2S/c1-9-4-15(24-22-9)14-5-10-7-25-16(20)21-17(10,8-23-14)12-3-2-11(18)6-13(12)19/h2-4,6,10,14H,5,7-8H2,1H3,(H2,20,21)/t10-,14+,17-/s2
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n/an/a 9.40E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM136574
PNG
(US8865706, 13)
Show SMILES Cc1cc(on1)[C@H]1C[C@H]2[C@@H](CF)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:15|
Show InChI InChI=1S/C18H18F3N3O2S/c1-9-4-15(26-24-9)14-6-12-16(7-19)27-17(22)23-18(12,8-25-14)11-3-2-10(20)5-13(11)21/h2-5,12,14,16H,6-8H2,1H3,(H2,22,23)/t12-,14+,16+,18+/m0/s1
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n/an/a 1.01E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM148173
PNG
(US8962616, 1)
Show SMILES NC1=N[C@]2(CO[C@H](C[C@H]2CS1)c1ncco1)c1ccc(F)cc1F |r,t:1|
Show InChI InChI=1/C16H15F2N3O2S/c17-10-1-2-11(12(18)6-10)16-8-23-13(14-20-3-4-22-14)5-9(16)7-24-15(19)21-16/h1-4,6,9,13H,5,7-8H2,(H2,19,21)/t9-,13+,16-/s2
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n/an/a 1.06E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM41536
PNG
(US8865706, 15)
Show SMILES Cn1cc(cn1)[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:13|
Show InChI InChI=1S/C19H15F6N5O/c20-12-3-13(21)18(23)17(22)11(12)7-29-6-10(5-26-29)27-16(31)8-30-15(19(24)25)4-14(28-30)9-1-2-9/h3-6,9,19H,1-2,7-8H2,(H,27,31)
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n/an/a 1.31E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM136583
PNG
(US8865706, 22)
Show SMILES Cn1cc(cn1)[C@H]1C[C@H]2[C@@H](CF)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:15|
Show InChI InChI=1S/C18H19F3N4OS/c1-25-8-10(7-23-25)15-5-13-16(6-19)27-17(22)24-18(13,9-26-15)12-3-2-11(20)4-14(12)21/h2-4,7-8,13,15-16H,5-6,9H2,1H3,(H2,22,24)/t13-,15+,16+,18+/m0/s1
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n/an/a 1.38E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50081646
PNG
(CHEMBL3422236)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1nc(C)co1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C17H17F2N3O2S/c1-9-6-23-15(21-9)14-4-10-7-25-16(20)22-17(10,8-24-14)12-3-2-11(18)5-13(12)19/h2-3,5-6,10,14H,4,7-8H2,1H3,(H2,20,22)/t10-,14+,17-/s2
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n/an/a 1.39E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM41536
PNG
(US8865706, 15)
Show SMILES Cn1cc(cn1)[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:13|
Show InChI InChI=1S/C19H15F6N5O/c20-12-3-13(21)18(23)17(22)11(12)7-29-6-10(5-26-29)27-16(31)8-30-15(19(24)25)4-14(28-30)9-1-2-9/h3-6,9,19H,1-2,7-8H2,(H,27,31)
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n/an/a 1.39E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM136570
PNG
(US8865706, 9)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cc(C)no1)c1ccc(F)cc1F |c:4|
Show InChI InChI=1S/C18H19F2N3O2S/c1-9-5-16(25-23-9)15-7-13-10(2)26-17(21)22-18(13,8-24-15)12-4-3-11(19)6-14(12)20/h3-6,10,13,15H,7-8H2,1-2H3,(H2,21,22)/t10-,13+,15-,18-/m1/s1
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n/an/a 1.42E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM136570
PNG
(US8865706, 9)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cc(C)no1)c1ccc(F)cc1F |c:4|
Show InChI InChI=1S/C18H19F2N3O2S/c1-9-5-16(25-23-9)15-7-13-10(2)26-17(21)22-18(13,8-24-15)12-4-3-11(19)6-14(12)20/h3-6,10,13,15H,7-8H2,1-2H3,(H2,21,22)/t10-,13+,15-,18-/m1/s1
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n/an/a 1.42E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM148176
PNG
(US8962616, 22 | US8962616, 4)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1nc(C)co1)c1ccc(F)cc1F |r,c:4|
Show InChI InChI=1/C18H19F2N3O2S/c1-9-7-24-16(22-9)15-6-13-10(2)26-17(21)23-18(13,8-25-15)12-4-3-11(19)5-14(12)20/h3-5,7,10,13,15H,6,8H2,1-2H3,(H2,21,23)/t10-,13+,15-,18-/s2
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n/an/a 1.57E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50081642
PNG
(CHEMBL3422244)
Show SMILES [H][C@@]12C[C@@H](OC[C@@]1(N=C(N)S[C@@H]2CF)c1ccc(F)cc1F)c1nc(C)co1 |r,t:8|
Show InChI InChI=1/C18H18F3N3O2S/c1-9-7-25-16(23-9)14-5-12-15(6-19)27-17(22)24-18(12,8-26-14)11-3-2-10(20)4-13(11)21/h2-4,7,12,14-15H,5-6,8H2,1H3,(H2,22,24)/t12-,14+,15+,18+/s2
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n/an/a 1.91E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM136576
PNG
(US8865706, 16)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cnn(C)c1)c1ccc(F)cc1F |c:4|
Show InChI InChI=1S/C18H20F2N4OS/c1-10-14-6-16(11-7-22-24(2)8-11)25-9-18(14,23-17(21)26-10)13-4-3-12(19)5-15(13)20/h3-5,7-8,10,14,16H,6,9H2,1-2H3,(H2,21,23)/t10-,14+,16-,18-/m1/s1
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n/an/a 1.93E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50081642
PNG
(CHEMBL3422244)
Show SMILES [H][C@@]12C[C@@H](OC[C@@]1(N=C(N)S[C@@H]2CF)c1ccc(F)cc1F)c1nc(C)co1 |r,t:8|
Show InChI InChI=1/C18H18F3N3O2S/c1-9-7-25-16(23-9)14-5-12-15(6-19)27-17(22)24-18(12,8-26-14)11-3-2-10(20)4-13(11)21/h2-4,7,12,14-15H,5-6,8H2,1H3,(H2,22,24)/t12-,14+,15+,18+/s2
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n/an/a 1.96E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
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