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10 similar compounds to monomer 50432616

Compile data set for download or QSAR
Wt: 359.3
BDBM153630
Wt: 395.3
BDBM124140
Wt: 417.4
BDBM124146
Wt: 427.3
BDBM124149
Wt: 429.4
BDBM124179
Wt: 433.3
BDBM50432614
Wt: 419.3
BDBM50432615
Wt: 395.3
BDBM50432617
Wt: 489.3
BDBM171486
Wt: 463.4
BDBM158181

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 153630,124140,124146,124149,124179,50432614,50432615,50432617,171486,158181   
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))
BDBM124140
PNG
(US8754075, 10)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F
Show InChI InChI=1S/C17H16F3N5O3/c1-17(13(20)7-27-16(21)25-17)10-4-9(2-3-11(10)19)24-15(26)12-5-23-14(6-22-12)28-8-18/h2-6,13H,7-8H2,1H3,(H2,21,25)(H,24,26)/t13-,17+/m0/s1
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n/an/a 24n/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))
BDBM171486
PNG
(US9085576, 120 | US9611261, Example 120)
Show SMILES Cc1nc(OCC(F)(F)F)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F
Show InChI InChI=1S/C20H17F6N5O3/c1-8-15(28-6-14(29-8)33-7-19(24,25)26)16(32)30-9-2-3-12(21)10(4-9)20(17(22)23)11-5-13(11)34-18(27)31-20/h2-4,6,11,13,17H,5,7H2,1H3,(H2,27,31)(H,30,32)/t11-,13+,20+/m0/s1
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n/an/a 3.51E+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))
BDBM124149
PNG
(US8754075, 19)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2cnc(OCC(F)F)cn2)ccc1F
Show InChI InChI=1S/C18H17F4N5O3/c1-18(13(20)7-30-17(23)27-18)10-4-9(2-3-11(10)19)26-16(28)12-5-25-15(6-24-12)29-8-14(21)22/h2-6,13-14H,7-8H2,1H3,(H2,23,27)(H,26,28)/t13-,18+/m0/s1
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n/an/a 8n/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))
BDBM124179
PNG
(US8754075, 50)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OC[C@]1(C)F
Show InChI InChI=1S/C21H21F2N5O3/c1-4-5-8-30-17-11-25-16(10-26-17)18(29)27-13-6-7-15(22)14(9-13)21(3)20(2,23)12-31-19(24)28-21/h6-7,9-11H,8,12H2,1-3H3,(H2,24,28)(H,27,29)/t20-,21+/m0/s1
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n/an/a 0.100n/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))
BDBM124146
PNG
(US8754075, 16)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2cnc(OCC3CC3)cn2)ccc1F
Show InChI InChI=1S/C20H21F2N5O3/c1-20(16(22)10-30-19(23)27-20)13-6-12(4-5-14(13)21)26-18(28)15-7-25-17(8-24-15)29-9-11-2-3-11/h4-8,11,16H,2-3,9-10H2,1H3,(H2,23,27)(H,26,28)/t16-,20+/m0/s1
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n/an/a 590n/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))
BDBM158181
PNG
(US9029367, 57)
Show SMILES NC1=N[C@]2(COC[C@@]2(F)CO1)c1cc(NC(=O)c2cnc(OCC3(F)CC3)cn2)ccc1F
Show InChI InChI=1S/C21H20F3N5O4/c22-14-2-1-12(5-13(14)21-11-31-9-20(21,24)10-33-18(25)29-21)28-17(30)15-6-27-16(7-26-15)32-8-19(23)3-4-19/h1-2,5-7H,3-4,8-11H2,(H2,25,29)(H,28,30)/t20-,21-/m1/s1
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n/an/a 25.7n/an/an/an/a4.625



Eli Lilly and Company

US Patent


Assay Description
Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is ad...


US Patent US9029367 (2015)


BindingDB Entry DOI: 10.7270/Q21Z4344
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM153630
PNG
(US8999980, I-10)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CCOC(N)=N1
Show InChI InChI=1S/C17H18FN5O3/c1-17(5-6-26-16(19)23-17)11-7-10(3-4-12(11)18)22-15(24)13-8-21-14(25-2)9-20-13/h3-4,7-9H,5-6H2,1-2H3,(H2,19,23)(H,22,24)/t17-/m0/s1
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n/an/a<3.00E+4n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM171486
PNG
(US9085576, 120 | US9611261, Example 120)
Show SMILES Cc1nc(OCC(F)(F)F)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F
Show InChI InChI=1S/C20H17F6N5O3/c1-8-15(28-6-14(29-8)33-7-19(24,25)26)16(32)30-9-2-3-12(21)10(4-9)20(17(22)23)11-5-13(11)34-18(27)31-20/h2-4,6,11,13,17H,5,7H2,1H3,(H2,27,31)(H,30,32)/t11-,13+,20+/m0/s1
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n/an/a 50n/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))
BDBM171486
PNG
(US9085576, 120 | US9611261, Example 120)
Show SMILES Cc1nc(OCC(F)(F)F)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F
Show InChI InChI=1S/C20H17F6N5O3/c1-8-15(28-6-14(29-8)33-7-19(24,25)26)16(32)30-9-2-3-12(21)10(4-9)20(17(22)23)11-5-13(11)34-18(27)31-20/h2-4,6,11,13,17H,5,7H2,1H3,(H2,27,31)(H,30,32)/t11-,13+,20+/m0/s1
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n/an/a 3.51E+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))
BDBM50432614
PNG
(CHEMBL2347198)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C20H18F3N5O3/c1-3-4-7-30-16-10-25-15(9-26-16)17(29)27-12-5-6-14(21)13(8-12)19(2)20(22,23)11-31-18(24)28-19/h5-6,8-10H,7,11H2,1-2H3,(H2,24,28)(H,27,29)/t19-/m1/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432615
PNG
(CHEMBL2347197)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1F
Show InChI InChI=1S/C19H16F3N5O3/c1-3-6-29-15-9-24-14(8-25-15)16(28)26-11-4-5-13(20)12(7-11)18(2)19(21,22)10-30-17(23)27-18/h1,4-5,7-9H,6,10H2,2H3,(H2,23,27)(H,26,28)/t18-/m1/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432617
PNG
(CHEMBL2347195)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C17H16F3N5O3/c1-16(17(19,20)8-28-15(21)25-16)10-5-9(3-4-11(10)18)24-14(26)12-6-23-13(27-2)7-22-12/h3-7H,8H2,1-2H3,(H2,21,25)(H,24,26)/t16-/m1/s1
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n/an/a 22n/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))
BDBM50432617
PNG
(CHEMBL2347195)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C17H16F3N5O3/c1-16(17(19,20)8-28-15(21)25-16)10-5-9(3-4-11(10)18)24-14(26)12-6-23-13(27-2)7-22-12/h3-7H,8H2,1-2H3,(H2,21,25)(H,24,26)/t16-/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 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))
BDBM50432615
PNG
(CHEMBL2347197)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1F
Show InChI InChI=1S/C19H16F3N5O3/c1-3-6-29-15-9-24-14(8-25-15)16(28)26-11-4-5-13(20)12(7-11)18(2)19(21,22)10-30-17(23)27-18/h1,4-5,7-9H,6,10H2,2H3,(H2,23,27)(H,26,28)/t18-/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 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))
BDBM50432614
PNG
(CHEMBL2347198)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C20H18F3N5O3/c1-3-4-7-30-16-10-25-15(9-26-16)17(29)27-12-5-6-14(21)13(8-12)19(2)20(22,23)11-31-18(24)28-19/h5-6,8-10H,7,11H2,1-2H3,(H2,24,28)(H,27,29)/t19-/m1/s1
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n/an/a 6n/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))
BDBM50432614
PNG
(CHEMBL2347198)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C20H18F3N5O3/c1-3-4-7-30-16-10-25-15(9-26-16)17(29)27-12-5-6-14(21)13(8-12)19(2)20(22,23)11-31-18(24)28-19/h5-6,8-10H,7,11H2,1-2H3,(H2,24,28)(H,27,29)/t19-/m1/s1
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n/an/a 101n/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))
BDBM50432615
PNG
(CHEMBL2347197)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1F
Show InChI InChI=1S/C19H16F3N5O3/c1-3-6-29-15-9-24-14(8-25-15)16(28)26-11-4-5-13(20)12(7-11)18(2)19(21,22)10-30-17(23)27-18/h1,4-5,7-9H,6,10H2,2H3,(H2,23,27)(H,26,28)/t18-/m1/s1
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n/an/a 175n/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))
BDBM50432617
PNG
(CHEMBL2347195)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C17H16F3N5O3/c1-16(17(19,20)8-28-15(21)25-16)10-5-9(3-4-11(10)18)24-14(26)12-6-23-13(27-2)7-22-12/h3-7H,8H2,1-2H3,(H2,21,25)(H,24,26)/t16-/m1/s1
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n/an/a 119n/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))
BDBM171486
PNG
(US9085576, 120 | US9611261, Example 120)
Show SMILES Cc1nc(OCC(F)(F)F)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F
Show InChI InChI=1S/C20H17F6N5O3/c1-8-15(28-6-14(29-8)33-7-19(24,25)26)16(32)30-9-2-3-12(21)10(4-9)20(17(22)23)11-5-13(11)34-18(27)31-20/h2-4,6,11,13,17H,5,7H2,1H3,(H2,27,31)(H,30,32)/t11-,13+,20+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 50n/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))
BDBM124146
PNG
(US8754075, 16)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2cnc(OCC3CC3)cn2)ccc1F
Show InChI InChI=1S/C20H21F2N5O3/c1-20(16(22)10-30-19(23)27-20)13-6-12(4-5-14(13)21)26-18(28)15-7-25-17(8-24-15)29-9-11-2-3-11/h4-8,11,16H,2-3,9-10H2,1H3,(H2,23,27)(H,26,28)/t16-,20+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 5n/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