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11 similar compounds to monomer 50432601

Compile data set for download or QSAR
Wt: 439.3
BDBM50432602
Wt: 439.3
BDBM50432603
Wt: 421.3
BDBM50432605
Wt: 371.3
BDBM50432607
Wt: 371.3
BDBM50432608
Wt: 353.3
BDBM50432609
Wt: 439.3
BDBM50432597
Wt: 429.3
BDBM50012638
Wt: 401.3
BDBM171443
Wt: 383.3
BDBM171558
Wt: 401.3
BDBM171425

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 40 hits for monomerid = 50432602,50432603,50432605,50432607,50432608,50432609,50432597,50012638,171443,171558,171425   
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))
BDBM50432608
PNG
(CHEMBL2347204 | US8754075, 4)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1
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n/an/a 1n/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
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (Human))
BDBM171558
PNG
(US9085576, 192 | US9611261, Example 192)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F2N5O2/c20-9-19(13-6-16(13)28-18(23)26-19)12-5-11(2-3-14(12)21)25-17(27)15-4-1-10(7-22)8-24-15/h1-5,8,13,16H,6,9H2,(H2,23,26)(H,25,27)/t13-,16+,19+/m0/s1
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n/an/a 5.91E+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 2


(Homo sapiens (Human))
BDBM50432608
PNG
(CHEMBL2347204 | US8754075, 4)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1
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n/an/a 21n/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))
BDBM50432607
PNG
(CHEMBL2347205 | US8754075, 33)
Show SMILES C[C@@]1(N=C(N)OC[C@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18-/m1/s1
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n/an/a 1.17E+3n/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))
BDBM50432609
PNG
(CHEMBL2347203 | US8999980, I-6)
Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 54n/an/an/an/a5.030



Shionogi & Co., Ltd.

US Patent


Assay Description
48.5 .mu.L of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=.epsilon.-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...


US Patent US8999980 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PW5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM171425
PNG
(US9085576, 59 | US9085576, 65 | US9611261, Example...)
Show SMILES NC1=N[C@](C(F)F)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F3N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m1/s1
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n/an/a 34.5n/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))
BDBM171425
PNG
(US9085576, 59 | US9085576, 65 | US9611261, Example...)
Show SMILES NC1=N[C@](C(F)F)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F3N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/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))
BDBM171443
PNG
(US9085576, 77 | US9611261, Example 77)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F3N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m0/s1
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n/an/a 26.8n/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))
BDBM171558
PNG
(US9085576, 192 | US9611261, Example 192)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F2N5O2/c20-9-19(13-6-16(13)28-18(23)26-19)12-5-11(2-3-14(12)21)25-17(27)15-4-1-10(7-22)8-24-15/h1-5,8,13,16H,6,9H2,(H2,23,26)(H,25,27)/t13-,16+,19+/m0/s1
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n/an/a 25.6n/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))
BDBM171425
PNG
(US9085576, 59 | US9085576, 65 | US9611261, Example...)
Show SMILES NC1=N[C@](C(F)F)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F3N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m1/s1
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n/an/a 8.99E+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))
BDBM171425
PNG
(US9085576, 59 | US9085576, 65 | US9611261, Example...)
Show SMILES NC1=N[C@](C(F)F)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F3N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m1/s1
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n/an/a>4.00E+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))
BDBM171443
PNG
(US9085576, 77 | US9611261, Example 77)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F3N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m0/s1
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n/an/a 6.98E+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))
BDBM171558
PNG
(US9085576, 192 | US9611261, Example 192)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F2N5O2/c20-9-19(13-6-16(13)28-18(23)26-19)12-5-11(2-3-14(12)21)25-17(27)15-4-1-10(7-22)8-24-15/h1-5,8,13,16H,6,9H2,(H2,23,26)(H,25,27)/t13-,16+,19+/m0/s1
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n/an/a 5.91E+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))
BDBM50432603
PNG
(CHEMBL2347187 | US9296734, 59)
Show SMILES NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/s1
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n/an/a 27n/an/an/an/an/a37



Amgen Inc.

US Patent


Assay Description
The cell-based assay measures inhibition or reduction of Aβ40 in conditioned medium of test compound treated cells expressing amyloid precursor ...


US Patent US9296734 (2016)


BindingDB Entry DOI: 10.7270/Q2DR2TB3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432603
PNG
(CHEMBL2347187 | US9296734, 59)
Show SMILES NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/s1
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n/an/a 17.9n/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 US9296734 (2016)


BindingDB Entry DOI: 10.7270/Q2DR2TB3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (Human))
BDBM50432603
PNG
(CHEMBL2347187 | US9296734, 59)
Show SMILES NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/s1
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n/an/a>4.00E+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 US9296734 (2016)


BindingDB Entry DOI: 10.7270/Q2DR2TB3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432609
PNG
(CHEMBL2347203 | US8999980, I-6)
Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 24: 2033-45 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.025
BindingDB Entry DOI: 10.7270/Q2H41T0Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50012638
PNG
(CHEMBL3261052)
Show SMILES C[C@@]1(N=C(N)O[C@@H]2CC(F)(F)C[C@H]12)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C21H18F3N5O2/c1-20(14-7-21(23,24)8-17(14)31-19(26)29-20)13-6-12(3-4-15(13)22)28-18(30)16-5-2-11(9-25)10-27-16/h2-6,10,14,17H,7-8H2,1H3,(H2,26,29)(H,28,30)/t14-,17+,20+/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing APP695 assessed as inhibition of amyloid beta (1 to 40) production after 18 to 20 hrs by ELISA


Bioorg Med Chem Lett 24: 2033-45 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.025
BindingDB Entry DOI: 10.7270/Q2H41T0Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432603
PNG
(CHEMBL2347187 | US9296734, 59)
Show SMILES NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432602
PNG
(CHEMBL2347188)
Show SMILES C[C@@]1(N=C(N)O[C@@H]([C@@H]1F)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/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 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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432597
PNG
(CHEMBL2347189)
Show SMILES C[C@@]1(N=C(N)O[C@H]([C@@H]1F)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15+,18+/m0/s1
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n/an/a 40n/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432597
PNG
(CHEMBL2347189)
Show SMILES C[C@@]1(N=C(N)O[C@H]([C@@H]1F)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15+,18+/m0/s1
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n/an/a 150n/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432602
PNG
(CHEMBL2347188)
Show SMILES C[C@@]1(N=C(N)O[C@@H]([C@@H]1F)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1
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n/an/a 10n/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432603
PNG
(CHEMBL2347187 | US9296734, 59)
Show SMILES NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432609
PNG
(CHEMBL2347203 | US8999980, I-6)
Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 14n/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432605
PNG
(CHEMBL2347207)
Show SMILES C[C@]1(C[C@@H](OC(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18+/m1/s1
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n/an/a 776n/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432605
PNG
(CHEMBL2347207)
Show SMILES C[C@]1(C[C@@H](OC(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18+/m1/s1
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n/an/a 230n/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432607
PNG
(CHEMBL2347205 | US8754075, 33)
Show SMILES C[C@@]1(N=C(N)OC[C@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18-/m1/s1
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n/an/a 27n/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432608
PNG
(CHEMBL2347204 | US8754075, 4)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1
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n/an/a 1n/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432608
PNG
(CHEMBL2347204 | US8754075, 4)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1
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n/an/a 28n/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432607
PNG
(CHEMBL2347205 | US8754075, 33)
Show SMILES C[C@@]1(N=C(N)OC[C@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18-/m1/s1
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n/an/a 435n/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432609
PNG
(CHEMBL2347203 | US8999980, I-6)
Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 51n/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM171425
PNG
(US9085576, 59 | US9085576, 65 | US9611261, Example...)
Show SMILES NC1=N[C@](C(F)F)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F3N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m1/s1
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n/an/a 34.5n/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))
BDBM171425
PNG
(US9085576, 59 | US9085576, 65 | US9611261, Example...)
Show SMILES NC1=N[C@](C(F)F)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F3N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m1/s1
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n/an/a 8.99E+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))
BDBM171425
PNG
(US9085576, 59 | US9085576, 65 | US9611261, Example...)
Show SMILES NC1=N[C@](C(F)F)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F3N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/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
Cathepsin D


(Homo sapiens (Human))
BDBM171425
PNG
(US9085576, 59 | US9085576, 65 | US9611261, Example...)
Show SMILES NC1=N[C@](C(F)F)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F3N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m1/s1
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n/an/a>4.00E+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))
BDBM171443
PNG
(US9085576, 77 | US9611261, Example 77)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F3N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m0/s1
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n/an/a 26.8n/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))
BDBM171443
PNG
(US9085576, 77 | US9611261, Example 77)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F3N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m0/s1
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n/an/a 6.98E+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))
BDBM171558
PNG
(US9085576, 192 | US9611261, Example 192)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F2N5O2/c20-9-19(13-6-16(13)28-18(23)26-19)12-5-11(2-3-14(12)21)25-17(27)15-4-1-10(7-22)8-24-15/h1-5,8,13,16H,6,9H2,(H2,23,26)(H,25,27)/t13-,16+,19+/m0/s1
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n/an/a 25.6n/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))
BDBM50432607
PNG
(CHEMBL2347205 | US8754075, 33)
Show SMILES C[C@@]1(N=C(N)OC[C@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18-/m1/s1
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n/an/a 27n/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
3D
3D Structure (crystal)