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9 similar compounds to monomer 50432612

Compile data set for download or QSAR
Wt: 417.3
BDBM124157
Wt: 369.7
BDBM124158
Wt: 363.3
BDBM124160
Wt: 433.7
BDBM124169
Wt: 447.8
BDBM124172
Wt: 437.7
BDBM50432610
Wt: 403.3
BDBM50432611
Wt: 367.3
BDBM50432613
Wt: 449.7
BDBM171529

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 124157,124158,124160,124169,124172,50432610,50432611,50432613,171529   
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))
BDBM124157
PNG
(US8754075, 27)
Show SMILES Cn1nc(cc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OC[C@@H]1F)C(F)(F)F
Show InChI InChI=1S/C17H16F5N5O2/c1-16(12(19)7-29-15(23)25-16)9-5-8(3-4-10(9)18)24-14(28)11-6-13(17(20,21)22)26-27(11)2/h3-6,12H,7H2,1-2H3,(H2,23,25)(H,24,28)/t12-,16+/m0/s1
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US Patent
n/an/a 90n/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))
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))
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
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))
BDBM124157
PNG
(US8754075, 27)
Show SMILES Cn1nc(cc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OC[C@@H]1F)C(F)(F)F
Show InChI InChI=1S/C17H16F5N5O2/c1-16(12(19)7-29-15(23)25-16)9-5-8(3-4-10(9)18)24-14(28)11-6-13(17(20,21)22)26-27(11)2/h3-6,12H,7H2,1-2H3,(H2,23,25)(H,24,28)/t12-,16+/m0/s1
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n/an/a 709n/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
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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))
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
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432610
PNG
(CHEMBL2347202)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C16H13ClF5N5O2/c1-15(16(21,22)6-29-14(23)25-15)8-4-7(2-3-10(8)18)24-12(28)11-9(17)5-27(26-11)13(19)20/h2-5,13H,6H2,1H3,(H2,23,25)(H,24,28)/t15-/m1/s1
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n/an/a 13n/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))
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))
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))
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 1


(Homo sapiens (Human))
BDBM50432610
PNG
(CHEMBL2347202)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C16H13ClF5N5O2/c1-15(16(21,22)6-29-14(23)25-15)8-4-7(2-3-10(8)18)24-12(28)11-9(17)5-27(26-11)13(19)20/h2-5,13H,6H2,1H3,(H2,23,25)(H,24,28)/t15-/m1/s1
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n/an/a 19n/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))
BDBM50432610
PNG
(CHEMBL2347202)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C16H13ClF5N5O2/c1-15(16(21,22)6-29-14(23)25-15)8-4-7(2-3-10(8)18)24-12(28)11-9(17)5-27(26-11)13(19)20/h2-5,13H,6H2,1H3,(H2,23,25)(H,24,28)/t15-/m1/s1
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n/an/a 11n/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))
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))
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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UniChem

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Article
PubMed
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))
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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MMDB

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US Patent
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
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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MMDB

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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