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14 similar compounds to monomer 50432610

Compile data set for download or QSAR
Wt: 369.7
BDBM124158
Wt: 363.3
BDBM124160
Wt: 433.7
BDBM124169
Wt: 447.8
BDBM124172
Wt: 403.3
BDBM50432611
Wt: 401.7
BDBM50432612
Wt: 367.3
BDBM50432613
Wt: 467.7
BDBM171476
Wt: 467.7
BDBM171480
Wt: 449.7
BDBM171412
Wt: 449.7
BDBM171413
Wt: 435.7
BDBM171748
Wt: 449.7
BDBM171529
Wt: 431.7
BDBM171530

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 44 hits for monomerid = 124158,124160,124169,124172,50432611,50432612,50432613,171476,171480,171412,171413,171748,171529,171530   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM124158
PNG
(US8754075, 28)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2[nH]ncc2Cl)ccc1F
Show InChI InChI=1S/C15H14ClF2N5O2/c1-15(11(18)6-25-14(19)22-15)8-4-7(2-3-10(8)17)21-13(24)12-9(16)5-20-23-12/h2-5,11H,6H2,1H3,(H2,19,22)(H,20,23)(H,21,24)/t11-,15+/m0/s1
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US Patent
n/an/a 130n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


US Patent US8754075 (2014)


BindingDB Entry DOI: 10.7270/Q2FX784Q
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171413
PNG
(US9085576, 47 | US9611261, Example 47)
Show SMILES NC1=N[C@](CF)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F
Show InChI InChI=1S/C17H13ClF5N5O2/c18-9-4-28(15(22)23)27-13(9)14(29)25-6-1-8(12(21)10(20)2-6)17(5-19)7-3-11(7)30-16(24)26-17/h1-2,4,7,11,15H,3,5H2,(H2,24,26)(H,25,29)/t7-,11+,17-/m1/s1
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n/an/a 9.68E+5n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9611261 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM124169
PNG
(US8754075, 40)
Show SMILES C[C@]1(F)COC(N)=N[C@]1(C)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C17H16ClF4N5O2/c1-16(22)7-29-15(23)25-17(16,2)9-5-8(3-4-11(9)19)24-13(28)12-10(18)6-27(26-12)14(20)21/h3-6,14H,7H2,1-2H3,(H2,23,25)(H,24,28)/t16-,17+/m0/s1
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n/an/a 2n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


US Patent US8754075 (2014)


BindingDB Entry DOI: 10.7270/Q2FX784Q
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM124172
PNG
(US8754075, 43)
Show SMILES C[C@]1(F)COC(N)=N[C@]1(C)c1cc(NC(=O)c2nn(CC(F)F)cc2Cl)ccc1F
Show InChI InChI=1S/C18H18ClF4N5O2/c1-17(23)8-30-16(24)26-18(17,2)10-5-9(3-4-12(10)20)25-15(29)14-11(19)6-28(27-14)7-13(21)22/h3-6,13H,7-8H2,1-2H3,(H2,24,26)(H,25,29)/t17-,18+/m0/s1
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n/an/a 183n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


US Patent US8754075 (2014)


BindingDB Entry DOI: 10.7270/Q2FX784Q
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM124158
PNG
(US8754075, 28)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2[nH]ncc2Cl)ccc1F
Show InChI InChI=1S/C15H14ClF2N5O2/c1-15(11(18)6-25-14(19)22-15)8-4-7(2-3-10(8)17)21-13(24)12-9(16)5-20-23-12/h2-5,11H,6H2,1H3,(H2,19,22)(H,20,23)(H,21,24)/t11-,15+/m0/s1
PDB

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n/an/a 35n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


US Patent US8754075 (2014)


BindingDB Entry DOI: 10.7270/Q2FX784Q
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM124169
PNG
(US8754075, 40)
Show SMILES C[C@]1(F)COC(N)=N[C@]1(C)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C17H16ClF4N5O2/c1-16(22)7-29-15(23)25-17(16,2)9-5-8(3-4-11(9)19)24-13(28)12-10(18)6-27(26-12)14(20)21/h3-6,14H,7H2,1-2H3,(H2,23,25)(H,24,28)/t16-,17+/m0/s1
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n/an/a 31n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


US Patent US8754075 (2014)


BindingDB Entry DOI: 10.7270/Q2FX784Q
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM124172
PNG
(US8754075, 43)
Show SMILES C[C@]1(F)COC(N)=N[C@]1(C)c1cc(NC(=O)c2nn(CC(F)F)cc2Cl)ccc1F
Show InChI InChI=1S/C18H18ClF4N5O2/c1-17(23)8-30-16(24)26-18(17,2)10-5-9(3-4-12(10)20)25-15(29)14-11(19)6-28(27-14)7-13(21)22/h3-6,13H,7-8H2,1-2H3,(H2,24,26)(H,25,29)/t17-,18+/m0/s1
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n/an/a 110n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


US Patent US8754075 (2014)


BindingDB Entry DOI: 10.7270/Q2FX784Q
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171412
PNG
(US9085576, 46 | US9611261, Example 46)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F
Show InChI InChI=1S/C17H13ClF5N5O2/c18-9-4-28(15(22)23)27-13(9)14(29)25-6-1-8(12(21)10(20)2-6)17(5-19)7-3-11(7)30-16(24)26-17/h1-2,4,7,11,15H,3,5H2,(H2,24,26)(H,25,29)/t7-,11+,17-/m0/s1
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n/an/a 18n/an/an/an/a4.2n/a



AMGEN INC.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171413
PNG
(US9085576, 47 | US9611261, Example 47)
Show SMILES NC1=N[C@](CF)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F
Show InChI InChI=1S/C17H13ClF5N5O2/c18-9-4-28(15(22)23)27-13(9)14(29)25-6-1-8(12(21)10(20)2-6)17(5-19)7-3-11(7)30-16(24)26-17/h1-2,4,7,11,15H,3,5H2,(H2,24,26)(H,25,29)/t7-,11+,17-/m1/s1
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n/an/a 2.12E+4n/an/an/an/a4.2n/a



AMGEN INC.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171480
PNG
(US9085576, 114 | US9611261, Example 114)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F
Show InChI InChI=1S/C17H12ClF6N5O2/c18-8-4-29(15(23)24)28-12(8)13(30)26-5-1-7(11(20)9(19)2-5)17(14(21)22)6-3-10(6)31-16(25)27-17/h1-2,4,6,10,14-15H,3H2,(H2,25,27)(H,26,30)/t6-,10+,17-/m0/s1
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n/an/a 9.80n/an/an/an/a4.2n/a



AMGEN INC.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171529
PNG
(US9085576, 163 | US9611261, Example 163)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C17H13ClF5N5O2/c18-9-5-28(15(22)23)27-12(9)13(29)25-6-1-2-10(19)7(3-6)17(14(20)21)8-4-11(8)30-16(24)26-17/h1-3,5,8,11,14-15H,4H2,(H2,24,26)(H,25,29)/t8-,11+,17+/m0/s1
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n/an/a 13.7n/an/an/an/a4.2n/a



AMGEN INC.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171530
PNG
(US9085576, 164 | US9611261, Example 164)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C17H14ClF4N5O2/c18-10-5-27(15(21)22)26-13(10)14(28)24-7-1-2-11(20)8(3-7)17(6-19)9-4-12(9)29-16(23)25-17/h1-3,5,9,12,15H,4,6H2,(H2,23,25)(H,24,28)/t9-,12+,17+/m0/s1
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n/an/a 23.2n/an/an/an/a4.2n/a



AMGEN INC.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171476
PNG
(US9085576, 110 | US9611261, Example 110)
Show SMILES NC1=N[C@](C(F)F)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F
Show InChI InChI=1S/C17H12ClF6N5O2/c18-8-4-29(15(23)24)28-12(8)13(30)26-5-1-7(11(20)9(19)2-5)17(14(21)22)6-3-10(6)31-16(25)27-17/h1-2,4,6,10,14-15H,3H2,(H2,25,27)(H,26,30)/t6-,10+,17-/m1/s1
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n/an/a 2.62E+4n/an/an/an/a4.2n/a



AMGEN INC.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171748
PNG
(US9085576, 374 | US9611261, Example 374)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NCc2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C17H15ClF5N5O/c18-10-6-28(15(22)23)27-12(10)5-25-7-1-2-11(19)8(3-7)17(14(20)21)9-4-13(9)29-16(24)26-17/h1-3,6,9,13-15,25H,4-5H2,(H2,24,26)/t9-,13+,17+/m0/s1
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n/an/a 95.4n/an/an/an/a4.2n/a



AMGEN INC.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171412
PNG
(US9085576, 46 | US9611261, Example 46)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F
Show InChI InChI=1S/C17H13ClF5N5O2/c18-9-4-28(15(22)23)27-13(9)14(29)25-6-1-8(12(21)10(20)2-6)17(5-19)7-3-11(7)30-16(24)26-17/h1-2,4,7,11,15H,3,5H2,(H2,24,26)(H,25,29)/t7-,11+,17-/m0/s1
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n/an/a 1.74E+5n/an/an/an/a3.5n/a



AMGEN INC.

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171413
PNG
(US9085576, 47 | US9611261, Example 47)
Show SMILES NC1=N[C@](CF)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F
Show InChI InChI=1S/C17H13ClF5N5O2/c18-9-4-28(15(22)23)27-13(9)14(29)25-6-1-8(12(21)10(20)2-6)17(5-19)7-3-11(7)30-16(24)26-17/h1-2,4,7,11,15H,3,5H2,(H2,24,26)(H,25,29)/t7-,11+,17-/m1/s1
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n/an/a 9.68E+5n/an/an/an/a3.5n/a



AMGEN INC.

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171476
PNG
(US9085576, 110 | US9611261, Example 110)
Show SMILES NC1=N[C@](C(F)F)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F
Show InChI InChI=1S/C17H12ClF6N5O2/c18-8-4-29(15(23)24)28-12(8)13(30)26-5-1-7(11(20)9(19)2-5)17(14(21)22)6-3-10(6)31-16(25)27-17/h1-2,4,6,10,14-15H,3H2,(H2,25,27)(H,26,30)/t6-,10+,17-/m1/s1
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n/an/a 1.48E+6n/an/an/an/a3.5n/a



AMGEN INC.

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171480
PNG
(US9085576, 114 | US9611261, Example 114)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F
Show InChI InChI=1S/C17H12ClF6N5O2/c18-8-4-29(15(23)24)28-12(8)13(30)26-5-1-7(11(20)9(19)2-5)17(14(21)22)6-3-10(6)31-16(25)27-17/h1-2,4,6,10,14-15H,3H2,(H2,25,27)(H,26,30)/t6-,10+,17-/m0/s1
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n/an/a 1.59E+5n/an/an/an/a3.5n/a



AMGEN INC.

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171529
PNG
(US9085576, 163 | US9611261, Example 163)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C17H13ClF5N5O2/c18-9-5-28(15(22)23)27-12(9)13(29)25-6-1-2-10(19)7(3-6)17(14(20)21)8-4-11(8)30-16(24)26-17/h1-3,5,8,11,14-15H,4H2,(H2,24,26)(H,25,29)/t8-,11+,17+/m0/s1
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n/an/a 4.64E+5n/an/an/an/a3.5n/a



AMGEN INC.

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171530
PNG
(US9085576, 164 | US9611261, Example 164)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C17H14ClF4N5O2/c18-10-5-27(15(21)22)26-13(10)14(28)24-7-1-2-11(20)8(3-7)17(6-19)9-4-12(9)29-16(23)25-17/h1-3,5,9,12,15H,4,6H2,(H2,23,25)(H,24,28)/t9-,12+,17+/m0/s1
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n/an/a 9.50E+5n/an/an/an/a3.5n/a



AMGEN INC.

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171748
PNG
(US9085576, 374 | US9611261, Example 374)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NCc2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C17H15ClF5N5O/c18-10-6-28(15(22)23)27-12(10)5-25-7-1-2-11(19)8(3-7)17(14(20)21)9-4-13(9)29-16(24)26-17/h1-3,6,9,13-15,25H,4-5H2,(H2,24,26)/t9-,13+,17+/m0/s1
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n/an/a 1.16E+5n/an/an/an/a3.5n/a



AMGEN INC.

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432611
PNG
(CHEMBL2347201)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F
Show InChI InChI=1S/C16H14F5N5O2/c1-15(16(20,21)7-28-14(22)24-15)9-6-8(2-3-10(9)17)23-12(27)11-4-5-26(25-11)13(18)19/h2-6,13H,7H2,1H3,(H2,22,24)(H,23,27)/t15-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...


J Med Chem 56: 3980-95 (2013)


Article DOI: 10.1021/jm400225m
BindingDB Entry DOI: 10.7270/Q2RX9DFZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432612
PNG
(CHEMBL2347200)
Show SMILES Cn1cc(Cl)c(n1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C16H15ClF3N5O2/c1-15(16(19,20)7-27-14(21)23-15)9-5-8(3-4-11(9)18)22-13(26)12-10(17)6-25(2)24-12/h3-6H,7H2,1-2H3,(H2,21,23)(H,22,26)/t15-/m1/s1
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n/an/a 131n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...


J Med Chem 56: 3980-95 (2013)


Article DOI: 10.1021/jm400225m
BindingDB Entry DOI: 10.7270/Q2RX9DFZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432613
PNG
(CHEMBL2347199)
Show SMILES Cn1ccc(n1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C16H16F3N5O2/c1-15(16(18,19)8-26-14(20)22-15)10-7-9(3-4-11(10)17)21-13(25)12-5-6-24(2)23-12/h3-7H,8H2,1-2H3,(H2,20,22)(H,21,25)/t15-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...


J Med Chem 56: 3980-95 (2013)


Article DOI: 10.1021/jm400225m
BindingDB Entry DOI: 10.7270/Q2RX9DFZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432613
PNG
(CHEMBL2347199)
Show SMILES Cn1ccc(n1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C16H16F3N5O2/c1-15(16(18,19)8-26-14(20)22-15)10-7-9(3-4-11(10)17)21-13(25)12-5-6-24(2)23-12/h3-7H,8H2,1-2H3,(H2,20,22)(H,21,25)/t15-/m1/s1
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n/an/a 446n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...


J Med Chem 56: 3980-95 (2013)


Article DOI: 10.1021/jm400225m
BindingDB Entry DOI: 10.7270/Q2RX9DFZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432612
PNG
(CHEMBL2347200)
Show SMILES Cn1cc(Cl)c(n1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C16H15ClF3N5O2/c1-15(16(19,20)7-27-14(21)23-15)9-5-8(3-4-11(9)18)22-13(26)12-10(17)6-25(2)24-12/h3-6H,7H2,1-2H3,(H2,21,23)(H,22,26)/t15-/m1/s1
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n/an/a 151n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...


J Med Chem 56: 3980-95 (2013)


Article DOI: 10.1021/jm400225m
BindingDB Entry DOI: 10.7270/Q2RX9DFZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432611
PNG
(CHEMBL2347201)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F
Show InChI InChI=1S/C16H14F5N5O2/c1-15(16(20,21)7-28-14(22)24-15)9-6-8(2-3-10(9)17)23-12(27)11-4-5-26(25-11)13(18)19/h2-6,13H,7H2,1H3,(H2,22,24)(H,23,27)/t15-/m1/s1
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n/an/a 36n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...


J Med Chem 56: 3980-95 (2013)


Article DOI: 10.1021/jm400225m
BindingDB Entry DOI: 10.7270/Q2RX9DFZ
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432611
PNG
(CHEMBL2347201)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F
Show InChI InChI=1S/C16H14F5N5O2/c1-15(16(20,21)7-28-14(22)24-15)9-6-8(2-3-10(9)17)23-12(27)11-4-5-26(25-11)13(18)19/h2-6,13H,7H2,1H3,(H2,22,24)(H,23,27)/t15-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...


J Med Chem 56: 3980-95 (2013)


Article DOI: 10.1021/jm400225m
BindingDB Entry DOI: 10.7270/Q2RX9DFZ
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432612
PNG
(CHEMBL2347200)
Show SMILES Cn1cc(Cl)c(n1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C16H15ClF3N5O2/c1-15(16(19,20)7-27-14(21)23-15)9-5-8(3-4-11(9)18)22-13(26)12-10(17)6-25(2)24-12/h3-6H,7H2,1-2H3,(H2,21,23)(H,22,26)/t15-/m1/s1
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n/an/a 31n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...


J Med Chem 56: 3980-95 (2013)


Article DOI: 10.1021/jm400225m
BindingDB Entry DOI: 10.7270/Q2RX9DFZ
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432613
PNG
(CHEMBL2347199)
Show SMILES Cn1ccc(n1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C16H16F3N5O2/c1-15(16(18,19)8-26-14(20)22-15)10-7-9(3-4-11(10)17)21-13(25)12-5-6-24(2)23-12/h3-7H,8H2,1-2H3,(H2,20,22)(H,21,25)/t15-/m1/s1
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n/an/a 106n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...


J Med Chem 56: 3980-95 (2013)


Article DOI: 10.1021/jm400225m
BindingDB Entry DOI: 10.7270/Q2RX9DFZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171476
PNG
(US9085576, 110 | US9611261, Example 110)
Show SMILES NC1=N[C@](C(F)F)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F
Show InChI InChI=1S/C17H12ClF6N5O2/c18-8-4-29(15(23)24)28-12(8)13(30)26-5-1-7(11(20)9(19)2-5)17(14(21)22)6-3-10(6)31-16(25)27-17/h1-2,4,6,10,14-15H,3H2,(H2,25,27)(H,26,30)/t6-,10+,17-/m1/s1
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n/an/a 2.62E+4n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9611261 (2017)

More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171476
PNG
(US9085576, 110 | US9611261, Example 110)
Show SMILES NC1=N[C@](C(F)F)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F
Show InChI InChI=1S/C17H12ClF6N5O2/c18-8-4-29(15(23)24)28-12(8)13(30)26-5-1-7(11(20)9(19)2-5)17(14(21)22)6-3-10(6)31-16(25)27-17/h1-2,4,6,10,14-15H,3H2,(H2,25,27)(H,26,30)/t6-,10+,17-/m1/s1
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n/an/a 1.48E+6n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9611261 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171480
PNG
(US9085576, 114 | US9611261, Example 114)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F
Show InChI InChI=1S/C17H12ClF6N5O2/c18-8-4-29(15(23)24)28-12(8)13(30)26-5-1-7(11(20)9(19)2-5)17(14(21)22)6-3-10(6)31-16(25)27-17/h1-2,4,6,10,14-15H,3H2,(H2,25,27)(H,26,30)/t6-,10+,17-/m0/s1
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n/an/a 9.80n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9611261 (2017)

More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171480
PNG
(US9085576, 114 | US9611261, Example 114)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F
Show InChI InChI=1S/C17H12ClF6N5O2/c18-8-4-29(15(23)24)28-12(8)13(30)26-5-1-7(11(20)9(19)2-5)17(14(21)22)6-3-10(6)31-16(25)27-17/h1-2,4,6,10,14-15H,3H2,(H2,25,27)(H,26,30)/t6-,10+,17-/m0/s1
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n/an/a 1.59E+5n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9611261 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171529
PNG
(US9085576, 163 | US9611261, Example 163)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C17H13ClF5N5O2/c18-9-5-28(15(22)23)27-12(9)13(29)25-6-1-2-10(19)7(3-6)17(14(20)21)8-4-11(8)30-16(24)26-17/h1-3,5,8,11,14-15H,4H2,(H2,24,26)(H,25,29)/t8-,11+,17+/m0/s1
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n/an/a 13.7n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9611261 (2017)

More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171529
PNG
(US9085576, 163 | US9611261, Example 163)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C17H13ClF5N5O2/c18-9-5-28(15(22)23)27-12(9)13(29)25-6-1-2-10(19)7(3-6)17(14(20)21)8-4-11(8)30-16(24)26-17/h1-3,5,8,11,14-15H,4H2,(H2,24,26)(H,25,29)/t8-,11+,17+/m0/s1
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n/an/a 4.64E+5n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9611261 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171530
PNG
(US9085576, 164 | US9611261, Example 164)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C17H14ClF4N5O2/c18-10-5-27(15(21)22)26-13(10)14(28)24-7-1-2-11(20)8(3-7)17(6-19)9-4-12(9)29-16(23)25-17/h1-3,5,9,12,15H,4,6H2,(H2,23,25)(H,24,28)/t9-,12+,17+/m0/s1
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n/an/a 23.2n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9611261 (2017)

More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171530
PNG
(US9085576, 164 | US9611261, Example 164)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C17H14ClF4N5O2/c18-10-5-27(15(21)22)26-13(10)14(28)24-7-1-2-11(20)8(3-7)17(6-19)9-4-12(9)29-16(23)25-17/h1-3,5,9,12,15H,4,6H2,(H2,23,25)(H,24,28)/t9-,12+,17+/m0/s1
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US Patent
n/an/a 9.50E+5n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9611261 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171748
PNG
(US9085576, 374 | US9611261, Example 374)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NCc2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C17H15ClF5N5O/c18-10-6-28(15(22)23)27-12(10)5-25-7-1-2-11(19)8(3-7)17(14(20)21)9-4-13(9)29-16(24)26-17/h1-3,6,9,13-15,25H,4-5H2,(H2,24,26)/t9-,13+,17+/m0/s1
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US Patent
n/an/a 95.4n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9611261 (2017)

More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171748
PNG
(US9085576, 374 | US9611261, Example 374)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NCc2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C17H15ClF5N5O/c18-10-6-28(15(22)23)27-12(10)5-25-7-1-2-11(19)8(3-7)17(14(20)21)9-4-13(9)29-16(24)26-17/h1-3,6,9,13-15,25H,4-5H2,(H2,24,26)/t9-,13+,17+/m0/s1
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n/an/a 1.16E+5n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9611261 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171412
PNG
(US9085576, 46 | US9611261, Example 46)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F
Show InChI InChI=1S/C17H13ClF5N5O2/c18-9-4-28(15(22)23)27-13(9)14(29)25-6-1-8(12(21)10(20)2-6)17(5-19)7-3-11(7)30-16(24)26-17/h1-2,4,7,11,15H,3,5H2,(H2,24,26)(H,25,29)/t7-,11+,17-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9611261 (2017)

More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM171412
PNG
(US9085576, 46 | US9611261, Example 46)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F
Show InChI InChI=1S/C17H13ClF5N5O2/c18-9-4-28(15(22)23)27-13(9)14(29)25-6-1-8(12(21)10(20)2-6)17(5-19)7-3-11(7)30-16(24)26-17/h1-2,4,7,11,15H,3,5H2,(H2,24,26)(H,25,29)/t7-,11+,17-/m0/s1
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n/an/a 1.74E+5n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9611261 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM171413
PNG
(US9085576, 47 | US9611261, Example 47)
Show SMILES NC1=N[C@](CF)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F
Show InChI InChI=1S/C17H13ClF5N5O2/c18-9-4-28(15(22)23)27-13(9)14(29)25-6-1-8(12(21)10(20)2-6)17(5-19)7-3-11(7)30-16(24)26-17/h1-2,4,7,11,15H,3,5H2,(H2,24,26)(H,25,29)/t7-,11+,17-/m1/s1
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n/an/a 2.12E+4n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9611261 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM124160
PNG
(US8754075, 30)
Show SMILES Cc1cc(nn1C)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OC[C@@H]1F
Show InChI InChI=1S/C17H19F2N5O2/c1-9-6-13(23-24(9)3)15(25)21-10-4-5-12(18)11(7-10)17(2)14(19)8-26-16(20)22-17/h4-7,14H,8H2,1-3H3,(H2,20,22)(H,21,25)/t14-,17+/m0/s1
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n/an/a 760n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


US Patent US8754075 (2014)


BindingDB Entry DOI: 10.7270/Q2FX784Q
More data for this
Ligand-Target Pair