| Index | Ligand Name | Structure | PDB code | Compound Potency nM |
| 1 | 3ut | Crystal structure of BACE1 in complex with 2-aminooxazoline 3-aza-4-fluoro-xanthene inhibitor 22 | 4wtu | 0.3 |
| 2 | 68l | Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene inhibitor 2 | 5i3w | 0.6 |
| 3 | sc6 | Structure of BACE Bound to SCH745966 | 2qmg | 0.7 |
| 4 | 3rs | Structure of Bace-1 (Beta-Secretase) in complex with (R)-3-(2-amino-6-o-tolylquinolin-3-yl)-N-((R)-2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-methylpropanamide | 3rsv | 0.7 |
| 5 | 60w | BACE-1 incomplex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | 5hdu | 1 |
| 6 | 10o | Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile | 4h3f | 1 |
| 7 | pb0 | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide | 3r2f | 1.4 |
| 8 | zy1 | Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl(methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4- dihydro-1H-(1,2,5)thiadiazepino(3,4,5-hi)indole-9-carboxamide 2,2- dioxide | 2wf1 | 2 |
| 9 | bxd | Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a co-crystallization experiment | 4d8c | 2 |
| 10 | bxd | Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a soaking experiment | 4d89 | 2 |
| 11 | 3ln | Crystal structure of BACE1 in complex with aminooxazoline xanthene inhibitor 2 | 4rce | 2 |
| 12 | 1ys | Crystal Structure of Human Beta Secretase in Complex with Compound 11a | 4lxa | 2 |
| 13 | 66f | BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide | 5hu1 | 2.2 |
| 14 | i6x | Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41) | 4b00 | 2.44 |
| 15 | bjc | Human bace-1 complex with bjc060 | 3k5g | 2.5 |
| 16 | 1r6 | Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 19 | 4ke1 | 2.5 |
| 17 | cs9 | Structure of BACE Bound to SCH735310 | 2qmf | 3 |
| 18 | aa9 | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide | 2xfk | 3 |
| 19 | 316 | Structure of BACE Bound to SCH709583 | 3cic | 3 |
| 20 | 10j | Structure of BACE-1 Bound to (7aR)-6-benzoyl-7a-(4-(3-cyanophenyl)thiophen-2-yl)-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-2(3H)-iminium | 4h1e | 3 |
| 21 | 10v | Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile | 4h3i | 3 |
| 22 | 3lo | Crystal structure of BACE1 in complex with 2-aminooxazoline 4-fluoroxanthene inhibitor 49 | 4rcf | 4 |
| 23 | 1yt | Crystal Structure of Human Beta Secretase in Complex with compound 11d | 4lxk | 4 |
| 24 | 60y | BACE-1 in complex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | 5hd0 | 4 |
| 25 | pb7 | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3S)-3-(acetylamino)-3-(butan-2-yl)-2-oxopyrrolidin-1-yl)-N-((2S,3R)-3-hydroxy-4-((3-methoxybenzyl)amino)-1-phenylbutan-2-yl)-4-phenylbutanamide | 3skf | 5 |
| 26 | 318 | Structure of BACE Bound to SCH726222 | 3cid | 5 |
| 27 | 0mp | Structure of Bace-1 (Beta-Secretase) in complex with N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide | 4dus | 5 |
| 28 | 60x | BACE-1 in complex with (4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one | 5he7 | 5 |
| 29 | djs | BACE crystal structure with hydroxy pyrrolidine inhibitor | 6bfd | 5 |
| 30 | 0kr | Structure of BACE Bound to (R)-5-cyclopropyl-2-imino-3-methyl-5-(3-(5-(prop-1-yn-1-yl)pyridin-3-yl)phenyl)imidazolidin-4-one | 4djy | 5.4 |
| 31 | 0k9 | Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37 | 4di2 | 5.5 |
| 32 | 10q | Structure of BACE Bound to 2-((7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-2-imino-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-6(2H)-yl)nicotinonitrile | 4h3g | 6 |
| 33 | sc7 | Structure of BACE Bound to SCH734723 | 2qp8 | 8 |
| 34 | pb8 | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3-isoquinolinyl)ethyl)-4-phenylbutanamide | 3skg | 8 |
| 35 | dwd | Crystal structure of BACE1 in complex with aminooxazoline xanthene 11a | 4frk | 8 |
| 36 | cs5 | Structure of BACE1 bound to SCH626485 | 2qk5 | 8 |
| 37 | cs5 | Structure of BACE Bound to SCH589432 | 3l58 | 8 |
| 38 | 68j | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 | 5i3x | 8 |
| 39 | 1be | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | 4i1c | 8 |
| 40 | 5qv | Compound 18 | 5enk | 8 |
| 41 | 916 | Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | 4exg | 8.5 |
| 42 | 2ex | Discovery of 7-THP chromans: BACE1 inhibitors that reduce A-beta in the CNS | 4n00 | 9.5 |
| 43 | 532 | Pyrazolyl and Thienyl Aminohydantoins as Potent BACE1 Inhibitors | 3s7m | 10 |
| 44 | rvi | Structure of Bace-1 (Beta-Secretase) in Complex with 2-((2-Amino-6-o-tolylquinolin-3-yl)methyl)-N-(cyclohexylmethyl)pentanamide | 3rvi | 11 |
| 45 | qin | Crystal Structure of Human Beta Secretase Complexed with inhibitor | 2oah | 11 |
| 46 | mr0 | Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1 | 2p83 | 11 |
| 47 | 3mr | Structure of BACE complexed to compound 3a | 2q15 | 11 |
| 48 | i02 | Crystal structure of human Beta-secretase complexed with inhibitor | 2irz | 12 |
| 49 | 2li | Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents | 3ivi | 12 |
| 50 | 1hl | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 4j1f | 12 |
| 51 | zy4 | Human BACE-1 in complex with 6-ethyl-1-methyl-N-((1S)-2-oxo-1-(phenylmethyl)-3-(tetrahydro-2H-pyran-4-ylamino)propyl)-1,3,4,6- tetrahydro(1,2)thiazepino(5,4,3-cd)indole-8-carboxamide 2,2-dioxide | 2wf4 | 13 |
| 52 | vg5 | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide | 2vj6 | 13 |
| 53 | vg5 | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide | 2xfj | 13 |
| 54 | 1hg | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 4j1k | 13 |
| 55 | 3kw | BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino)quinolin-1-ium | 4r95 | 14 |
| 56 | zoo | Bace1 in complex with the aminohydantoin Compound 102 | 3ooz | 14 |
| 57 | xfi | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino)benzamide | 2xfi | 15 |
| 58 | 5ha | Crystal structure of BACE1 complexed with an inhibitor | 3tpp | 15 |
| 59 | 5ha | Crystal structure of human beta secretase complexed with inhibitor | 2b8l | 15 |
| 60 | 60v | BACE-1 incomplex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | 5hdv | 15 |
| 61 | 68m | Crystal structure of BACE1 in complex with aminoquinoline compound 1 | 5i3v | 16 |
| 62 | 779 | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4-(((1S,3R)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium | 4r93 | 16 |
| 63 | 0kn | Structure of Bace-1 (Beta-Secretase) in Complex with (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide | 4dh6 | 16.8 |
| 64 | 1r8 | Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13 | 4ke0 | 17 |
| 65 | 0bi | Human BACE-1 complex with NB-216 | 3k5c | 17 |
| 66 | zy3 | Human BACE-1 in complex with 6-(ethylamino)-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-1, 3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2-dioxide | 2wf3 | 19 |
| 67 | 1hm | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-fluoromethyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 4j1e | 19 |
| 68 | 5ha | Crystal structure of BACE1 complexed with an inhibitor | 3tpr | 19.9 |
| 69 | 569 | Bace1 with the aminohydantoin Compound R-58 | 3inh | 20 |
| 70 | z81 | Bace1 in complex with the aminohydantoin Compound 4g | 3lhg | 20 |
| 71 | 0vb | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-DB-MUT) complex with N-(N-(4- acetamido-3-chloro-5-methylbenzyl)carbamimidoyl)-3-(4- methoxyphenyl)-5-methyl-4-isothiazolecarboxamide | 4fsl | 20 |
| 72 | 60t | BACE-1 in complex with (4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | 5he4 | 20 |
| 73 | 3ys | Crystal Structure of BACE with amino thiazine inhibitor LY2886721 | 4x7i | 20.3 |
| 74 | c6a | Design and synthesis of hydroxyethylamine (hea) BACE-1 inhibitors: prime side chromane-containing inhibitors | 3qi1 | 22 |
| 75 | bav | Crystal structure of human beta-secretase in complex with NVP-BAV544 | 3dv5 | 22 |
| 76 | zye | Human BACE-1 in complex with 1-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-4-(2-oxo-1- pyrrolidinyl)-1H-indole-6-carboxamide | 2wez | 23 |
| 77 | zy2 | Human BACE-1 in complex with 8-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4,7, 8-tetrahydro-1H,6H-(1,2,5)thiadiazepino(5,4,3-de)quinoxaline-10- carboxamide 2,2-dioxide | 2wf2 | 26 |
| 78 | frp | Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor | 2fdp | 26 |
| 79 | 3ux | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | 4rro | 26 |
| 80 | 32d | Preclinical characterization of AZD3839, a novel clinical candidate BACE1 inhibitor for the treatment of Alzheimer Disease | 4b05 | 26.1 |
| 81 | bdw | Structure of BACE Bound to SCH736062 | 3l5e | 27 |
| 82 | 712 | Crystal Structure of Human Beta Secretase Complexed with inhibitor | 2ph6 | 27 |
| 83 | 1h7 | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 4j0v | 28 |
| 84 | bx2 | Bace1 with Compound 38 | 3in4 | 30 |
| 85 | vg0 | Human BACE-1 in complex with N-((1S,2R)-1-benzyl-2-hydroxy-3-((1,1,5- trimethylhexyl)amino)propyl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl) benzamide | 2vie | 33 |
| 86 | 7h3 | CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 COMPLEXED WITH N-(3-((4AS,7AS)-2-AMINO-4,4A,5,6-TETRAHYDRO-7AH-FURO[2,3-D][1,3]THIAZIN-7A-YL)-4-FLUOROPHENYL)-5-BROMO-2-PYRIDINECARBOXAMIDE | 5tol | 33 |
| 87 | 1qt | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity | 4k8s | 36 |
| 88 | 3ku | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(isonicotinamido)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | 4r92 | 39 |
| 89 | vg6 | Human BACE-1 in complex with 3-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-5-(2-oxo-1-pyrrolidinyl)benzamide | 2vj7 | 40 |
| 90 | x45 | Bace1 with the aminohydantoin Compound 37 | 3inf | 40 |
| 91 | 0va | crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with N-(N-(4-amino-3,5- dichlorobenzyl)carbamimidoyl)-3-(4-methoxyphenyl)-5- methyl-4-isothiazolecarboxamide | 4fse | 40 |
| 92 | 1hh | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 4j1i | 40 |
| 93 | qn7 | Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 14 | 4acu | 40.7 |
| 94 | 996 | Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | 4ewo | 44 |
| 95 | vsi | Crystal structure of BACE1 with its inhibitor | 4ivs | 44 |
| 96 | 52k | 1,4-Oxazine BACE1 inhibitors | 5clm | 44 |
| 97 | 954 | BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylthio)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | 5hdz | 45 |
| 98 | 1li | Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents | 3ivh | 47 |
| 99 | 1m7 | Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | 4jpe | 48 |
| 100 | 3uw | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | 4rrn | 48 |
| 101 | 60u | BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | 5hdx | 48 |
| 102 | bxq | Crystal Structure of Human Beta Secretase in Complex with NVP-BXQ490 | 4d88 | 49 |
| 103 | 1ho | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-5,5-difluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 4j1c | 49 |
| 104 | 1h8 | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 4j0p | 51 |
| 105 | si5 | Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine | 4xxs | 52 |
| 106 | 1hq | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-difluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 4j17 | 54 |
| 107 | 4qf | BACE1 in complex with 8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one | 4zpg | 55 |
| 108 | 0gt | Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a soaking experiment | 3vg1 | 55 |
| 109 | 0gt | Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a co-crystallization experiment | 4d83 | 55 |
| 110 | 0go | Crystal Structure of Human Beta Secretase in Complex with NVP-AVI326 | 3veu | 55 |
| 111 | 0up | Crystal Structure of BACE with Compound 14g | 4fm7 | 57 |
| 112 | 842 | BACE-1 in complex with ELN380842 | 3n4l | 59 |
| 113 | 0kq | Structure of BACE Bound to 5-(3-(5-chloropyridin-3-yl)phenyl)-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one | 4djx | 59 |
| 114 | 472 | Bace1 with Compound 30 | 3in3 | 60 |
| 115 | wzv | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | 3zov | 60 |
| 116 | p6u | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality | 5t1u | 69 |
| 117 | 5qu | Compound 10 | 5enm | 70 |
| 118 | rtn | Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Amino-6-o-tolylquinolin-3-yl)-N-cyclohexylpropanamide | 3rtn | 74 |
| 119 | 1qu | Bace-1 inhibitor complex | 4k9h | 76 |
| 120 | 3j9 | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | 4r5n | 76 |
| 121 | 1h5 | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,5R)-2-amino-5-fluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 4j0z | 77 |
| 122 | 74b | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality | 5t1w | 77 |
| 123 | s8z | Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 23 | 4acx | 77.6 |
| 124 | 0n1 | BACE-1 in complex with HEA-macrocyclic inhibitor, MV078512 | 4dpi | 78 |
| 125 | dkj | BACE crystal structure with hydroxy pyrrolidine inhibitor | 6bfx | 79 |
| 126 | 1b1 | New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain | 4b1c | 79 |
| 127 | 591 | Pyrazolyl and Thienyl Aminohydantoins as Potent BACE1 Inhibitors | 3s7l | 80 |
| 128 | 1yu | Crystal Structure of Human Beta Secretase in Complex with compound 12a | 4lxm | 88 |
| 129 | 10w | Structure of BACE Bound to 2-fluoro-5-(5-(2-imino-3-methyl-4-oxo-6-phenyloctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl)benzonitrile | 4h3j | 90 |
| 130 | 3hf | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3-methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3-dicarboxamide | 3ohf | 94 |
| 131 | 8t3 | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | 4bfd | 96 |
| 132 | 3bn | Crystal structure of human Beta-secretase complexed with L-L000430,469 | 2b8v | 98 |
| 133 | 879 | Bace1 in complex with the aminopyridine Compound 44 | 3l38 | 100 |
| 134 | 6bs | Crystal structure of BACE1 in complex with 3-(2-amino-6-(o-tolyl)quinolin-3-yl)-N-(3,3-dimethylbutyl)propanamide | 5ie1 | 140 |
| 135 | 0gu | Crystal Structure of Human Beta Secretase in Complex with NVP-BVI151 | 4d85 | 140 |
| 136 | qbh | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors | 3qbh | 150 |
| 137 | 508 | Discovery of Pyrrolidine-based b-Secretase Inhibitors: Lead Advancement through Conformational Design for Maintenance of Ligand Binding Efficiency | 3ufl | 150 |
| 138 | 6we | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to BACE1 | 5kr8 | 150 |
| 139 | x17 | Bace1 with the aminohydantoin Compound S-34 | 3ine | 170 |
| 140 | 1bs | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | 4i10 | 170 |
| 141 | 4qd | BACE1 in complex with 8-(3-((1-aminopropan-2-yl)oxy)benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one | 4zpf | 180 |
| 142 | vg7 | Human BACE-1 in complex with N-((1S,2R)-3-(cyclohexylamino)-2-hydroxy- 1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl) benzamide | 2vj9 | 180 |
| 143 | 6t9 | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 4j0t | 184 |
| 144 | i03 | Crystal structure of human Beta-secretase complexed with inhibitor | 2is0 | 200 |
| 145 | c27 | X-ray crystal structure of beta secretase complexed with compound 27 | 2va7 | 200 |
| 146 | 3uy | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | 4rrs | 210 |
| 147 | dk7 | BACE crystal structure with hydroxy morpholine inhibitor | 6bfw | 220 |
| 148 | 5t8 | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine | 5f00 | 250 |
| 149 | 6wd | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1 | 5kqf | 310 |
| 150 | 18p | Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors | 3u6a | 324 |
| 151 | 60s | BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | 5he5 | 336 |
| 152 | 1bc | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | 4i12 | 406 |
| 153 | 625 | Bace-1 with the aminopyridine Compound 32 | 3l3a | 420 |
| 154 | 5t7 | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-N-(3-chloroquinolin-8-yl)cyclopropanecarboxamide | 5f01 | 420 |
| 155 | 3kt | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(cyclopentylamino)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | 4r91 | 430 |
| 156 | 1h6 | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 4j0y | 435 |
| 157 | 012 | Crystal structure of BACE-1 in complex with inhibitor | 3ckp | 449 |
| 158 | 4qa | BACE1 in complex with 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3-isopropoxybenzyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one | 4zpe | 450 |
| 159 | 1bf | Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors | 4i0f | 450 |
| 160 | 957 | BACE-1 in complex with ELN475957 | 3nsh | 470 |
| 161 | 1bb | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | 4i0z | 470 |
| 162 | l01 | BACE (Beta Secretase) in complex with a nanomolar non-peptidic inhibitor | 1w51 | 500 |
| 163 | 0kp | Structure of BACE Bound to 2-imino-3-methyl-5-phenyl-5-(3-(pyridin-3-yl)phenyl)imidazolidin-4-one | 4djw | 530 |
| 164 | 462 | BACE1 with Compound 2 | 2qu3 | 590 |
| 165 | 66h | BACE1 in complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-5-oxo-4-phenylimidazolidin-2-iminium | 5hu0 | 595 |
| 166 | 411 | X-ray structure of Bace-1 in complex with compound 6g | 2ze1 | 600 |
| 167 | vg4 | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(2-oxo- 1-pyrrolidinyl)-5-(propyloxy)benzamide | 2viz | 605 |
| 168 | bdx | Structure of BACE Bound to SCH736201 | 3l5f | 605 |
| 169 | 1b7 | Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors | 4i0d | 610 |
| 170 | 3ko | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | 4r8y | 640 |
| 171 | 310 | X-ray structure of Bace-1 in complex with compound 3.b.10 | 2zdz | 700 |
| 172 | 0za | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | 4hzt | 750 |
| 173 | 1hj | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6R)-2-amino-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 4j1h | 776 |
| 174 | xx4 | Structure of BACE complexed to compound 1 | 2q11 | 900 |
| 175 | 3p5 | Crystal Structure of Human Beta Secretase in Complex with BFG356 | 3pi5 | 950 |
| 176 | 09e | Crystal Structure of BACE with Compound 13 | 3udq | 1000 |
| 177 | vti | Crystal structure of BACE1 with its inhibitor | 4ivt | 1010 |
| 178 | 0uq | Crystal Structure of BACE with Compound 12a | 4fm8 | 1060 |
| 179 | 3vp | Crystal structure of human BACE-1 bound to Compound 36 | 4wy6 | 1070 |
| 180 | 74a | Structure of BACE bound to SCH743813 | 3lnk | 1150 |
| 181 | 0gs | Crystal Structure of Human Beta Secretase in Complex with NVP-BQQ711 | 3vf3 | 1370 |
| 182 | 32p | Crystal structure of human Beta secretase complexed with inhibitor | 1tqf | 1400 |
| 183 | djv | BACE crystal structure with hydroxy pyrrolidine inhibitor | 6bfe | 1400 |
| 184 | 593 | Bace1 with the aminohydantoin Compound 29 | 3ind | 1530 |
| 185 | vg3 | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(pentylsulfonyl)benzamide | 2viy | 1800 |
| 186 | 4rz | BACE crystal structure with bicyclic aminothiazine inhibitor | 4zsp | 1830 |
| 187 | 4rx | BACE crystal structure with tricyclic aminothiazine inhibitor | 4zsq | 2250 |
| 188 | sii | Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor | 3fkt | 2800 |
| 189 | b35 | Discovery of aminoheterocycles as a novel beta-secretase inhibitor class | 3h0b | 3200 |
| 190 | 0kk | Structure of BACE Bound to 2-imino-3-methyl-5,5-diphenylimidazolidin-4-one | 4dju | 3600 |
| 191 | ayh | Human BACE-1 COMPLEX WITH AYH011 | 3k5f | 3700 |
| 192 | 251 | BACE1 with Compound 1 | 2qu2 | 3700 |
| 193 | 0b1 | Crystal Structure of beta secetase in complex with 2-amino-6-((1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl)-3-methylpyrimidin-4(3H)-one | 3vv7 | 4600 |
| 194 | 009 | Crystal structure of BACE-1 in complex with inhibitor | 3ckr | 5001 |
| 195 | 3vo | Crystal structure of human BACE-1 bound to Compound 24B | 4wy1 | 5100 |
| 196 | 09d | Crystal Structure of BACE with Compound 12 | 3udp | 6000 |
| 197 | bdq | Structure of BACE Bound to SCH723871 | 3l5c | 7000 |
| 198 | ev5 | Fragment Based Discovery and Optimisation of BACE-1 Inhibitors | 3msl | 7000 |
| 199 | ev6 | Fragment based discovery and optimisation of bace-1 inhibitors | 3s2o | 8900 |
| 200 | kgg | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | 4b78 | 1e+004 |
| 201 | 1wp | Aminooxazoline inhibitor of BACE-1 | 4lc7 | 1.18e+004 |
| 202 | 3ru | Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide | 3ru1 | 1.42e+004 |
| 203 | g00 | Structure of BACE bound to SCH346572 | 3kmx | 1.5e+004 |
| 204 | b02 | Crystal structure of beta secetase in complex with 2-amino-3-methyl-6-((1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl)pyrimidin-4(3H)-one | 3vv8 | 1.71e+004 |
| 205 | ev4 | Fragment Based Discovery and Optimisation of BACE-1 Inhibitors | 3msk | 2.6e+004 |
| 206 | 0b4 | Crystal Structure of beta secetase in complex with (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4,5,6-tetrahydropyrimidin-4-one | 3wb5 | 2.68e+004 |
| 207 | 1ch | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. | 4i11 | 2.72e+004 |
| 208 | d8y | Structure of BACE bound to SCH12472 | 3kmy | 3.2e+004 |
| 209 | 3wp | Crystal structure of human BACE-1 bound to Compound 6 | 4x2l | 3.6e+004 |
| 210 | 4ry | BACE crystal structure with tricyclic aminothiazine inhibitor | 4zsr | 3.61e+004 |
| 211 | 0b3 | Crystal Structure of beta secetase in complex with 2-amino-3,6-dimethyl-6-(2-phenylethyl)-3,4,5,6-tetrahydropyrimidin-4-one | 3wb4 | 3.66e+004 |
| 212 | 454 | Bace-1 with Compound 3 | 3igb | 3.8e+004 |
| 213 | rtm | Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide | 3rtm | 3.84e+004 |
| 214 | 9ip | X-ray crystal structure of beta secretase complexed with compound 6b | 2ohs | 4e+004 |
| 215 | bdv | Structure of BACE Bound to SCH723873 | 3l5d | 7.8e+004 |
| 216 | c8c | X-ray crystal structure of beta secretase complexed with compound 8c | 2va5 | 8.6e+004 |
| 217 | 8ip | X-ray crystal structure of beta secretase complexed with compound 6a | 2ohr | 1e+005 |
| 218 | bdo | Structure of BACE Bound to SCH713601 | 3l5b | 1.23e+005 |
| 219 | b00 | Crystal Structure of beta secetase in complex with 2-amino-3-methyl-6-((1S, 2R)-2-phenylcyclopropyl)pyrimidin-4(3H)-one | 3vv6 | 1.57e+005 |
| 220 | bdj | Structure of BACE Bound to SCH710413 | 3l59 | 2e+005 |
| 221 | 1w1 | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) | 4l7h | 2e+005 |
| 222 | 1w2 | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) | 4l7j | 2e+005 |
| 223 | aed | BACE-1 complexed with compound 4 | 3buh | 2.2e+005 |
| 224 | 3to | Structure of BACE bound to SCH708236 | 3kn0 | 2.5e+005 |