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4XX3	Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide, Renin Authors: Orth, P. Deposit date: 2015-01-29 Release date: 2015-02-18 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Iminopyrimidinones: a novel pharmacophore for the development of orally active renin inhibitors. Bioorg. Med. Chem. Lett., 25, 2015
4XXS	Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine Descriptor: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... Authors: Parris, K.D, Pandit, J. Deposit date: 2015-01-30 Release date: 2015-04-01 Last modified: 2015-04-22 Method: X-RAY DIFFRACTION (1.86 Å) Cite: Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors. J.Med.Chem., 58, 2015
4Y36	Endothiapepsin in complex with fragment 4 Descriptor: 1,2-ETHANEDIOL, 3-methylbenzohydrazide, Endothiapepsin, ... Authors: Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.59 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y39	Endothiapepsin in complex with fragment 75 Descriptor: 1,2-ETHANEDIOL, 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide, ACETATE ION, ... Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.2 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y3G	Endothiapepsin in complex with fragment 285 Descriptor: Endothiapepsin, GLYCEROL, N-[3-(aminomethyl)phenyl]acetamide Authors: Krimmer, S.G, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Method: X-RAY DIFFRACTION (1.13 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y3X	Endothiapepsin in complex with fragment 171 Descriptor: 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Krimmer, S.G, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Method: X-RAY DIFFRACTION (1.25 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y4A	Endothiapepsin in complex with fragment 286 Descriptor: 5-(aminomethyl)-2-methoxyphenol, ACETATE ION, Endothiapepsin, ... Authors: Wang, X, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-03-02 Method: X-RAY DIFFRACTION (1.278 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y3R	Endothiapepsin in complex with fragment 306 Descriptor: 2-chlorobenzyl carbamimidothioate, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Wang, X, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.13 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y3S	Endothiapepsin in complex with fragment 266 Descriptor: 6-(dimethylamino)pyridine-3-carboxylic acid, ACETATE ION, Endothiapepsin, ... Authors: Krimmer, S.G, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.1 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y47	Endothiapepsin in complex with fragment 162 Descriptor: 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide, ACETATE ION, Endothiapepsin, ... Authors: Krimmer, S.G, Krug, M, Uehlein, M, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Method: X-RAY DIFFRACTION (1.19 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y4J	Endothiapepsin in complex with fragment B97 Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... Authors: Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2016-05-11 Method: X-RAY DIFFRACTION (1.03 Å) Cite: Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library. Acta Crystallogr.,Sect.F, 72, 2016
4Y53	Endothiapepsin in complex with fragment 54 Descriptor: 1,2-ETHANEDIOL, 3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine, Endothiapepsin, ... Authors: Radeva, N, Heine, A, Klebe, G. Deposit date: 2015-02-11 Release date: 2016-03-02 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.62 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y5C	Endothiapepsin in complex with fragment 267 Descriptor: 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide, ACETATE ION, Endothiapepsin, ... Authors: Wang, X, Heine, A, Klebe, G. Deposit date: 2015-02-11 Release date: 2016-03-02 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.19 Å) Cite: Crystallographic Fragment Sreening of an Entire Library to be published
4Y5M	Endothiapepsin in complex with fragment 328 Descriptor: 3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine, DIMETHYL SULFOXIDE, Endothiapepsin, ... Authors: Fu, K, Heine, A, Klebe, G. Deposit date: 2015-02-11 Release date: 2016-03-02 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.28 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y6M	Structure of plasmepsin II from Plasmodium falciparum complexed with inhibitor PG418 Descriptor: GLYCEROL, Plasmepsin-2, ~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide Authors: Recacha, R, Akopjana, I, Tars, K, Jaudzems, K. Deposit date: 2015-02-13 Release date: 2015-12-09 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.27 Å) Cite: Structures of plasmepsin II from Plasmodium falciparum in complex with two hydroxyethylamine-based inhibitors. Acta Crystallogr.,Sect.F, 71, 2015
4YD7	Endothiapepsin in complex with fragment 255 Descriptor: 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide, ACETATE ION, Endothiapepsin, ... Authors: Stieler, M, Heine, A, Klebe, G. Deposit date: 2015-02-21 Release date: 2016-03-02 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.419 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4ZEA	Endothiapepsin in complex with fragment B91 Descriptor: 1,2-ETHANEDIOL, 2-IMINOBIOTIN, ACETATE ION, ... Authors: Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. Deposit date: 2015-04-20 Release date: 2016-05-04 Last modified: 2016-05-11 Method: X-RAY DIFFRACTION (1.2 Å) Cite: Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library. Acta Crystallogr.,Sect.F, 72, 2016
4ZPE	BACE1 in complex with 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3-isopropoxybenzyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one Descriptor: 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one, Beta-secretase 1 Authors: Orth, P. Deposit date: 2015-05-07 Release date: 2015-08-05 Last modified: 2015-10-28 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency. Bioorg.Med.Chem.Lett., 25, 2015
4ZPF	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 Descriptor: 8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one, Beta-secretase 1 Authors: Orth, P. Deposit date: 2015-05-07 Release date: 2015-08-05 Last modified: 2015-10-28 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency. Bioorg.Med.Chem.Lett., 25, 2015
4ZPG	BACE1 in complex with 8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one Descriptor: (5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one, Beta-secretase 1 Authors: Orth, P. Deposit date: 2015-05-07 Release date: 2015-08-05 Last modified: 2015-10-28 Method: X-RAY DIFFRACTION (2 Å) Cite: Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency. Bioorg.Med.Chem.Lett., 25, 2015
4Y3P	Endothiapepsin in complex with fragment 17 Descriptor: 1-(6-methylpyrimidin-4-yl)azepane, Endothiapepsin, GLYCEROL Authors: Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y3L	Endothiapepsin in complex with fragment 205 Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... Authors: Ehrmann, F.R, Huschmann, F.U, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.16 Å) Cite: Crystallographic Fragment Sreening of an Entire Library To Be Published
4Y3M	Endothiapepsin in complex with fragment 103 Descriptor: 2-(4-fluorophenyl)acetohydrazide, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y3Y	Endothiapepsin in complex with fragment B42 Descriptor: 2-AMINO-4-METHYL-PENTAN-1-OL, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.346 Å) Cite: Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library. Acta Crystallogr.,Sect.F, 72, 2016
4Y4B	Endothiapepsin in complex with fragment 323 Descriptor: 6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline, ACETATE ION, Endothiapepsin, ... Authors: Fu, K, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.108 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published

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