Target Poor or Non Binder(s) Information
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T01280 | Target Info | |||
| Target Name | Beta-site APP-cleaving enzyme 2 (BACE2) | ||||
| Synonyms |
Theta-secretase; Membrane-associated aspartic protease 1; Memapsin-1; Down region aspartic protease; DRAP; Beta-site amyloid precursor protein cleaving enzyme 2; Beta-site APP cleaving enzyme 2; Beta-secretase 2; Aspartyl protease 1; Aspartic-like protease 56 kDa; Asp 1; ASP21; ASP1; ALP56; AEPLC
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|
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| Target Type | Clinical trial Target | ||||
| Gene Name | BACE2 | ||||
| UniProt ID | |||||
| Poor Binders of This Target (in total, 42 binders) | Download | Top | |||
|---|---|---|---|---|---|
| Compound Name |
N-[Amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL217068; 1H-Pyrrole-1-acetamide,N-(aminoiminomethyl)-2,5-diphenyl-; Acylguanidine, 7a; SCHEMBL4472723; SCHEMBL8269481; BDBM16751; N-(diaminomethylidene)-2-(2,5-diphenylpyrrol-1-yl)acetamide; ZINC14962105; DB06930; n-[2-(2,5-diphenyl-pyrrol-1-yl)-acetyl]guanidine; Q27095835; N-carbamimidoyl-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide; (N-(diaminomethylene)-2,4-diphenyl-1H-pyrrole-1-acetamide); N-(diaminomethylidene)-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide
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|
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| Activity |
IC50 ~ 50000 nM
|
[1] | |||
| Compound Name |
N-[(5R,14R)-5-Amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(21),7,9,11(22),17,19-hexaen-19-yl]-N-propylmethanesulfonamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL400530; BDBM50212180
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| Activity |
IC50 = 54000 nM
|
[2] | |||
| Compound Name |
N-((2S,3R)-4-(Cyclohexylmethylamino)-3-hydroxy-1-phenylbutan-2-yl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL252262; SCHEMBL5219058; BDBM50231696
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|
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| Activity |
IC50 = 57540 nM
|
[3] | |||
| Compound Name |
(4S)-4-[2,4-Difluoro-5-[(3-methoxypropylamino)methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL4064708; BDBM50259967
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|
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| Activity |
IC50 = 62900 nM
|
[4] | |||
| Compound Name |
N-((2S,3R)-4-(Benzylamino)-3-hydroxy-1-phenylbutan-2-yl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL252860; SCHEMBL5221421; BDBM50231699
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| Activity |
IC50 = 63100 nM
|
[3] | |||
| Compound Name |
3-(Ethylamino)-N-((2S,3R)-3-hydroxy-4-(1-isobutoxy-2-methylpropan-2-ylamino)-1-phenylbutan-2-yl)-5-(2-oxopyrrolidin-1-yl)benzamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL252655; SCHEMBL5219777; BDBM50231683
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|
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| Activity |
IC50 = 69010 nM
|
[3] | |||
| Compound Name |
(R)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-3-methyl-phenyl)-3-methyl-3,5-dihydro-imidazol-4-one
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL585120; SCHEMBL5519732; BDBM50303755; (5R)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
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|
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| Activity |
IC50 = 73580 nM
|
[5] | |||
| Compound Name |
(4S)-4-[5-(Ethylaminomethyl)-2,4-difluorophenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL4061944; BDBM50259963
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|
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| Activity |
IC50 = 75700 nM
|
[4] | |||
| Compound Name |
N-((2S,3R)-4-((S)-1-(Cyclohexylamino)-1-oxopropan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl)-3-(2-oxopyrrolidin-1-yl)benzamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL271230; BDBM50322878
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|
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| Activity |
IC50 = 78530 nM
|
[6] | |||
| Compound Name |
3-(Benzenesulfonamido)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL1210334; BDBM50322901
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|
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| Activity |
IC50 = 79400 nM
|
[7] | |||
| Compound Name |
(4S)-4-[2,4-Difluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL4104527; BDBM50259969
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|
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| Activity |
IC50 ~ 84000 nM
|
[4] | |||
| Compound Name |
4-Imidazolidinone, 2-imino-5,5-diphenyl-
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL56002; 2-amino-5,5-diphenyl-3,5-dihydro-4H-imidazol-4-one; 2-amino-4,4-diphenyl-1H-imidazol-5(4H)-one; 5,5-Diphenylglycocyamidine; 4H-Imidazol-4-one,2-amino-3,5-dihydro-5,5-diphenyl-; 2-amino-4,4-diphenyl-2-imidazolin-5-one; Glycocyamidine, 5,5-diphenyl-; 2-Imino-5,5-diphenyl-4-imidazolidinone; 2-amino-4,4-diphenyl-1H-imidazol-5-one; 4H-Imidazol-4-one, 2-amino-1,5-dihydro-5,5-diphenyl-; 5,5-diphenyl-glycocyamidine; SCHEMBL4239036; SCHEMBL8414530; CTK4F8847; DTXSID10181475; BDBM50303754; MFCD01720958; SBB014801; STK056491; STK692721; ZINC12376028; AKOS005387012; AKOS005604324; CCG-356754; MCULE-6739954675; 2-imino-5,5-diphenylimidazolidin-4-one; 5,5-Diphenyl-2-iminoimidazolidin-4-one; ST086209; 2-Imino-5,5-diphenyl-imidazolidin-4-one; 5,5-diphenyl-2-amino-2-imidazoline-4-one; EU-0076874; SR-01000480435; SR-01000480435-1; 2-amino-5,5-diphenyl-1,5-dihydro-4H-imidazol-4-one
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|
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| Activity |
IC50 = 87190 nM
|
[5] | |||
| Compound Name |
N-((2S,3R)-4-((R)-2,3-Dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
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|
Investigative | Compound Info | ||
| Synonyms |
TCMDC-132414; CHEMBL252495; SCHEMBL5221996; BDBM50231692
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|
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| Activity |
IC50 = 93330 nM
|
[3] | |||
| Compound Name |
(4S)-4-[2,4-Difluoro-5-[(propan-2-ylamino)methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL4083698; BDBM50259964
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| Activity |
IC50 ~ 94000 nM
|
[4] | |||
| Compound Name |
N1-((2S,3R)-4-(Cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-5-ethynyl-N3-((R)-1-phenylethyl)isophthalamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL518294; BDBM50254667
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|
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| Activity |
IC50 ~ 100000 nM
|
[8] | |||
| Compound Name |
3-(1,1-Dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-4-methylpentan-3-yl]benzamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL254273
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|
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| Activity |
IC50 ~ 100000 nM
|
[9] | |||
| Compound Name |
N1-((2S,3R)-4-(Cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-N3-((R)-1-phenylethyl)-5-(thiophen-3-yl)isophthalamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL473652; BDBM50254707
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|
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| Activity |
IC50 ~ 100000 nM
|
[8] | |||
| Compound Name |
N1-((2S,3R)-4-(Cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-5-methoxy-N3-((R)-1-phenylethyl)isophthalamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL479421; BDBM50254666
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|
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| Activity |
IC50 ~ 100000 nM
|
[8] | |||
| Compound Name |
N5-((2S,3R)-4-(Cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-N7-((R)-1-phenylethyl)chroman-5,7-dicarboxamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL517179; BDBM50254784
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|
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| Activity |
IC50 ~ 100000 nM
|
[8] | |||
| Compound Name |
(4S)-4-[2,4-Difluoro-5-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL4084170; BDBM50259955
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|
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| Activity |
IC50 ~ 100000 nM
|
[4] | |||
| Compound Name |
(4S)-4-[2,4-Difluoro-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL4073296; BDBM50259975
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|
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| Activity |
IC50 ~ 100000 nM
|
[4] | |||
| Compound Name |
N4-((2S,3R)-4-(Cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-2-methyl-N6-((R)-1-phenylethyl)benzofuran-4,6-dicarboxamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL463865; BDBM50254747
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|
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| Activity |
IC50 ~ 100000 nM
|
[8] | |||
| Compound Name |
(4S)-4-[2,4-Difluoro-5-[[(5-methylpyridin-2-yl)amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL4091480; BDBM50259976
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|
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| Activity |
IC50 ~ 100000 nM
|
[4] | |||
| Compound Name |
(6R,8As)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL3654222; BDBM148181; US8962616, 9
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|
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| Activity |
IC50 ~ 100000 nM
|
[10] | |||
| Compound Name |
N1-((2S,3R)-4-(Cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-5-hydroxy-N3-((R)-1-phenylethyl)isophthalamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL482371; BDBM50254665
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|
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| Activity |
IC50 ~ 100000 nM
|
[8] | |||
| Compound Name |
N1-((2S,3R)-4-(Cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-N3-((R)-1-phenylethyl)-5-(2-phenylethynyl)isophthalamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL450801; BDBM50254709
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|
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| Activity |
IC50 ~ 100000 nM
|
[8] | |||
| Compound Name |
(4S)-4-[5-[(Dimethylamino)methyl]-2,4-difluorophenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL4100140; BDBM50259965
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|
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| Activity |
IC50 ~ 100000 nM
|
[4] | |||
| Compound Name |
4-Acetamido-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL271231; BDBM50373801
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|
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| Activity |
IC50 ~ 100000 nM
|
[6] | |||
| Compound Name |
5-(1-Benzyl-1H-1,2,3-triazol-4-yl)-N1-((2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-N3-((R)-1-phenylethyl)isophthalamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL449578; BDBM50254710
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|
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| Activity |
IC50 ~ 100000 nM
|
[8] | |||
| Compound Name |
(4S)-4-[5-[(Cyclopropylamino)methyl]-2,4-difluorophenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL4085715; BDBM50259957
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|
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| Activity |
IC50 ~ 100000 nM
|
[4] | |||
| Compound Name |
Hydroxy ethylamine (HEA), 19
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL399862; SCHEMBL5221191; BDBM26784
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|
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| Activity |
IC50 ~ 100000 nM
|
[9] | |||
| Compound Name |
N6-((2S,3R)-4-(Cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-2-methyl-N4-((R)-1-phenylethyl)benzofuran-4,6-dicarboxamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL514310; BDBM50254713
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|
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| Activity |
IC50 ~ 100000 nM
|
[8] | |||
| Compound Name |
N7-((2S,3R)-4-(Cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-N5-((R)-1-phenylethyl)chroman-5,7-dicarboxamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL473854; BDBM50254714
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|
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| Activity |
IC50 ~ 100000 nM
|
[8] | |||
| Compound Name |
N8-((2S,3R)-4-(Cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-N6-((R)-1-phenylethyl)-2,3,4,5-tetrahydrobenzo[b]oxepine-6,8-dicarboxamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL474057; BDBM50254744
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|
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| Activity |
IC50 ~ 100000 nM
|
[8] | |||
| Compound Name |
N6-((2S,3R)-4-(Cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-N8-((R)-1-phenylethyl)-2,3,4,5-tetrahydrobenzo[b]oxepine-6,8-dicarboxamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL464918; BDBM50254785
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|
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| Activity |
IC50 ~ 100000 nM
|
[8] | |||
| Compound Name |
5-(4-Chlorophenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL443447; BDBM50254708
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| Activity |
IC50 ~ 100000 nM
|
[8] | |||
| Compound Name |
N-[[4-(Aminomethyl)phenyl]methyl]-3-methyl-2-(4-phenylphenyl)butanamide
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL2322537; BDBM50427057
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|
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| Activity |
IC50 = 100500 nM
|
[11] | |||
| Compound Name |
3-Benzylsulfonyl-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL1210338; BDBM50322897
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|
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| Activity |
IC50 = 117000 nM
|
[7] | |||
| Compound Name |
3-(Benzylsulfonylamino)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL1210335; BDBM50322900
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|
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| Activity |
IC50 = 132000 nM
|
[7] | |||
| Compound Name |
3-{2-[(5-Aminopentyl)amino]-2-oxoethoxy}-5-({[1-(4-fluorophenyl)ethyl]amino}carbonyl)phenyl phenylmethanesulfonate
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|
Investigative | Compound Info | ||
| Synonyms |
oxyacetamide 5; CHEMBL426717; SCHEMBL4586113; BDBM16046; L-124,671; Q27453495
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|
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| Activity |
IC50 = 137000 nM
|
[12] | |||
| Compound Name |
(2R)-N-[[4-(Aminomethyl)phenyl]methyl]-2-(3-fluoro-4-phenylphenyl)propanamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL2322536; BDBM50427055
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|
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| Activity |
IC50 = 193800 nM
|
[11] | |||
| Compound Name |
3-[Benzyl(methyl)sulfamoyl]-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL1210339; BDBM50322896
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| Activity |
IC50 = 200000 nM
|
[7] | |||
| Click to Show/Hide the Information of All Poor Binders | |||||
| Non Binders of This Target (in total, 5 non binders) | Download | Top | |||
|---|---|---|---|---|---|
| Compound Name |
N-[[4-(Aminomethyl)phenyl]methyl]-2-(3-fluoro-4-phenylphenyl)propanamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL2322535
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|
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| Activity |
IC50 = 207200 nM
|
[11] | |||
| Compound Name |
N-[[4-(Aminomethyl)phenyl]methyl]-2-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL2322540; BDBM50427054
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| Activity |
IC50 = 245900 nM
|
[11] | |||
| Compound Name |
N-[[4-(Aminomethyl)phenyl]methyl]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL2322541; BDBM50427053
Click to Show/Hide
|
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| Activity |
IC50 = 319000 nM
|
[11] | |||
| Compound Name |
N-[[4-(1,3-Dihydroisoindol-2-ylmethyl)phenyl]methyl]-2-(4-phenylphenyl)acetamide
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL2322830; BDBM50427045
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|
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| Activity |
IC50 > 1000000 nM
|
[11] | |||
| Compound Name |
N-[[4-(Aminomethyl)phenyl]methyl]-2-(4-phenylphenyl)acetamide;2,2,2-trifluoroacetic acid
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL2322833
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| Activity |
IC50 > 1000000 nM
|
[11] | |||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets. Bioorg Med Chem Lett. 2008 Feb 1;18(3):1063-6. | ||||
| REF 2 | Design, synthesis, and SAR of macrocyclic tertiary carbinamine BACE-1 inhibitors. Bioorg Med Chem Lett. 2007 Jul 15;17(14):4057-61. | ||||
| REF 3 | BACE-1 inhibitors part 2: identification of hydroxy ethylamines (HEAs) with reduced peptidic character. Bioorg Med Chem Lett. 2008 Feb 1;18(3):1017-21. | ||||
| REF 4 | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality. J Med Chem. 2017 Jan 12;60(1):386-402. | ||||
| REF 5 | Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors. J Med Chem. 2010 Feb 11;53(3):1146-58. | ||||
| REF 6 | BACE-1 inhibitors part 1: identification of novel hydroxy ethylamines (HEAs). Bioorg Med Chem Lett. 2008 Feb 1;18(3):1011-6. | ||||
| REF 7 | BACE-1 hydroxyethylamine inhibitors using novel edge-to-face interaction with Arg-296. Bioorg Med Chem Lett. 2010 Aug 1;20(15):4639-44. | ||||
| REF 8 | Molecular modeling, synthesis, and activity studies of novel biaryl and fused-ring BACE1 inhibitors. Bioorg Med Chem Lett. 2009 Jan 1;19(1):264-74. | ||||
| REF 9 | BACE-1 inhibitors part 3: identification of hydroxy ethylamines (HEAs) with nanomolar potency in cells. Bioorg Med Chem Lett. 2008 Feb 1;18(3):1022-6. | ||||
| REF 10 | US patent application no. 8962616B2, Heterocyclic substituted hexahydropyrano[3,4-d][1,3]thiazin-2-amine compounds | ||||
| REF 11 | Discovery of biphenylacetamide-derived inhibitors of BACE1 using de novo structure-based molecular design. J Med Chem. 2013 Mar 14;56(5):1843-52. | ||||
| REF 12 | Identification of a small molecule nonpeptide active site beta-secretase inhibitor that displays a nontraditional binding mode for aspartyl proteases. J Med Chem. 2004 Dec 2;47(25):6117-9. | ||||
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