3HQZ
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![BU of 3hqz by Molmil](/molmil-images/mine/3hqz) | Discovery of novel inhibitors of PDE10A | Descriptor: | 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline, MAGNESIUM ION, SULFATE ION, ... | Authors: | Pandit, J, Marr, E.S. | Deposit date: | 2009-06-08 | Release date: | 2009-08-04 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of a Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the Treatment of Schizophrenia J.Med.Chem., 52, 2009
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3HQW
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![BU of 3hqw by Molmil](/molmil-images/mine/3hqw) | Discovery of novel inhibitors of PDE10A | Descriptor: | 4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole, MAGNESIUM ION, ZINC ION, ... | Authors: | Pandit, J, Marr, E.S. | Deposit date: | 2009-06-08 | Release date: | 2009-08-04 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of a Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the Treatment of Schizophrenia J.Med.Chem., 52, 2009
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3HR1
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![BU of 3hr1 by Molmil](/molmil-images/mine/3hr1) | Discovery of novel inhibitors of PDE10A | Descriptor: | 2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline, MAGNESIUM ION, SULFATE ION, ... | Authors: | Pandit, J, Marr, E.S. | Deposit date: | 2009-06-08 | Release date: | 2009-08-04 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery of a Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the Treatment of Schizophrenia J.Med.Chem., 52, 2009
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3UDP
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![BU of 3udp by Molmil](/molmil-images/mine/3udp) | Crystal Structure of BACE with Compound 12 | Descriptor: | (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, 1,2-ETHANEDIOL, Beta-secretase 1, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDH
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![BU of 3udh by Molmil](/molmil-images/mine/3udh) | Crystal Structure of BACE with Compound 1 | Descriptor: | (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one, 1,2-ETHANEDIOL, Beta-secretase 1, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDQ
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![BU of 3udq by Molmil](/molmil-images/mine/3udq) | Crystal Structure of BACE with Compound 13 | Descriptor: | (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1 | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UE8
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![BU of 3ue8 by Molmil](/molmil-images/mine/3ue8) | Kynurenine Aminotransferase II Inhibitors | Descriptor: | (5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, CHLORIDE ION, Kynurenine/alpha-aminoadipate aminotransferase, ... | Authors: | Dounay, A.B, Anderson, M, Bechle, B.M, Campbell, B.M, Claffey, M.M, Evdokimov, A, Edelweiss, E, Fonseca, K.R, Gan, X, Ghosh, S, Hayward, M.M, Horner, W, Kim, J.Y, McAllister, L.A, Pandit, J, Paradis, V, Parikh, V.D, Reese, M.R, Rong, S.B, Salafia, M.A, Schuyten, K, Strick, C.A, Tuttle, J.B, Valentine, J, Wang, H, Zawadzke, L.E, Verhoest, P.R. | Deposit date: | 2011-10-28 | Release date: | 2012-02-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.22 Å) | Cite: | Discovery of Brain-Penetrant, Irreversible Kynurenine Aminotransferase II Inhibitors for Schizophrenia. ACS Med Chem Lett, 3, 2012
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3UDM
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![BU of 3udm by Molmil](/molmil-images/mine/3udm) | Crystal Structure of BACE with Compound 8 | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDJ
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![BU of 3udj by Molmil](/molmil-images/mine/3udj) | Crystal Structure of BACE with Compound 5 | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2013-06-19 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDR
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![BU of 3udr by Molmil](/molmil-images/mine/3udr) | Crystal Structure of BACE with Compound 14 | Descriptor: | 1,2-ETHANEDIOL, 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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1N46
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![BU of 1n46 by Molmil](/molmil-images/mine/1n46) | CRYSTAL STRUCTURE OF HUMAN TR BETA LIGAND-BINDING DOMAIN COMPLEXED WITH A POTENT SUBTYPE-SELECTIVE THYROMIMETIC | Descriptor: | Thyroid hormone receptor Beta-1, [4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-6-AZAURACIL | Authors: | Dow, R.L, Schneider, S.R, Paight, E.S, Hank, R.F, Chiang, P, Cornelius, P, Lee, E, Newsome, W.P, Swick, A.G, Spitzer, J, Hargrove, D.M, Patterson, T.A, Pandit, J, Chrunyk, B.A, LeMotte, P.K, Danley, D.E, Rosner, M.H, Ammirati, M.J, Simons, S.P, Schulte, G.K, Tate, B.F, DaSilva-Jardine, P. | Deposit date: | 2002-10-30 | Release date: | 2003-04-22 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a Novel Series of 6-Azauracil-Based Thyroid Hormone Receptor Ligands:
Potent, TRbeta Subtype-Selective Thyromimetics Bioorg.Med.Chem.Lett., 13, 2003
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1VLS
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![BU of 1vls by Molmil](/molmil-images/mine/1vls) | LIGAND BINDING DOMAIN OF THE WILD-TYPE ASPARTATE RECEPTOR | Descriptor: | ASPARTATE RECEPTOR | Authors: | Kim, S.-H, Yeh, J.I, Biemann, H.-P, Prive, G, Pandit, J, Koshland Junior, D.E. | Deposit date: | 1996-09-17 | Release date: | 1997-04-21 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | High-resolution structures of the ligand binding domain of the wild-type bacterial aspartate receptor. J.Mol.Biol., 262, 1996
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1VLT
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![BU of 1vlt by Molmil](/molmil-images/mine/1vlt) | LIGAND BINDING DOMAIN OF THE WILD-TYPE ASPARTATE RECEPTOR WITH ASPARTATE | Descriptor: | ASPARTATE RECEPTOR, ASPARTIC ACID | Authors: | Kim, S.-H, Yeh, J.I, Biemann, H.-P, Prive, G, Pandit, J, Koshland Junior, D.E. | Deposit date: | 1996-09-17 | Release date: | 1997-05-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | High-resolution structures of the ligand binding domain of the wild-type bacterial aspartate receptor. J.Mol.Biol., 262, 1996
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2OUZ
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![BU of 2ouz by Molmil](/molmil-images/mine/2ouz) | Crystal Structure of Estrogen Receptor alpha-lasofoxifene complex | Descriptor: | (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL, Estrogen receptor | Authors: | Vajdos, F.F, Pandit, J. | Deposit date: | 2007-02-12 | Release date: | 2007-05-08 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The 2.0 A crystal structure of the ER{alpha} ligand-binding domain complexed with lasofoxifene Protein Sci., 16, 2007
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4XXS
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![BU of 4xxs by Molmil](/molmil-images/mine/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
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1EEM
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![BU of 1eem by Molmil](/molmil-images/mine/1eem) | GLUTATHIONE TRANSFERASE FROM HOMO SAPIENS | Descriptor: | GLUTATHIONE, GLUTATHIONE-S-TRANSFERASE, SULFATE ION | Authors: | Board, P, Coggan, M, Chelvanayagam, G, Easteal, S, Jermiin, L.S, Schulte, G.K, Danley, D.E, Hoth, L.R, Griffor, M.C, Kamath, A.V, Rosner, M.H, Chrunyk, B.A, Perregaux, D.E, Gabel, C.A, Geoghegan, K.F, Pandit, J. | Deposit date: | 2000-02-01 | Release date: | 2000-08-11 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification, characterization, and crystal structure of the Omega class glutathione transferases. J.Biol.Chem., 275, 2000
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1FA9
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![BU of 1fa9 by Molmil](/molmil-images/mine/1fa9) | HUMAN LIVER GLYCOGEN PHOSPHORYLASE A COMPLEXED WITH AMP | Descriptor: | ADENOSINE MONOPHOSPHATE, GLYCOGEN PHOSPHORYLASE, LIVER FORM, ... | Authors: | Rath, V.L, Ammirati, M, LeMotte, P.K, Fennell, K.F, Mansour, M.N, Danley, D.E, Hynes, T.R, Schulte, G.K, Wasilko, D.J, Pandit, J. | Deposit date: | 2000-07-12 | Release date: | 2000-08-25 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Activation of human liver glycogen phosphorylase by alteration of the secondary structure and packing of the catalytic core. Mol.Cell, 6, 2000
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1FC0
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![BU of 1fc0 by Molmil](/molmil-images/mine/1fc0) | HUMAN LIVER GLYCOGEN PHOSPHORYLASE COMPLEXED WITH N-ACETYL-BETA-D-GLUCOPYRANOSYLAMINE | Descriptor: | GLYCOGEN PHOSPHORYLASE, LIVER FORM, N-acetyl-beta-D-glucopyranosylamine, ... | Authors: | Rath, V.L, Ammirati, M, LeMotte, P.K, Fennell, K.F, Mansour, M.M, Danley, D.E, Hynes, T.R, Schulte, G.K, Wasilko, D.J, Pandit, J. | Deposit date: | 2000-07-17 | Release date: | 2000-08-25 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Activation of human liver glycogen phosphorylase by alteration of the secondary structure and packing of the catalytic core. Mol.Cell, 6, 2000
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3UDN
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![BU of 3udn by Molmil](/molmil-images/mine/3udn) | Crystal Structure of BACE with Compound 9 | Descriptor: | 1,2-ETHANEDIOL, 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2.193 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDK
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![BU of 3udk by Molmil](/molmil-images/mine/3udk) | Crystal Structure of BACE with Compound 6 | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDY
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![BU of 3udy by Molmil](/molmil-images/mine/3udy) | Crystal Structure of BACE with Compound 11 | Descriptor: | 1,2-ETHANEDIOL, 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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4WZI
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![BU of 4wzi by Molmil](/molmil-images/mine/4wzi) | |
4X0F
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![BU of 4x0f by Molmil](/molmil-images/mine/4x0f) | |
1KZ8
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![BU of 1kz8 by Molmil](/molmil-images/mine/1kz8) | CRYSTAL STRUCTURE OF PORCINE FRUCTOSE-1,6-BISPHOSPHATASE COMPLEXED WITH A NOVEL ALLOSTERIC-SITE INHIBITOR | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, ADENOSINE MONOPHOSPHATE, FRUCTOSE-1,6-BISPHOSPHATASE, ... | Authors: | Wright, S.W, Carlo, A.A, Carty, M.D, Danley, D.E, Hageman, D.L, Karam, G.A, Levy, C.B, Mansour, M.N, Mathiowetz, A.M, McClure, L.D, Nestor, N.B, McPherson, R.K, Pandit, J, Pustilnik, L.R, Schulte, G.K, Soeller, W.C, Treadway, J.L, Wang, I.-K, Bauer, P.H. | Deposit date: | 2002-02-06 | Release date: | 2002-10-16 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | ANILINOQUINAZOLINE INHIBITORS OF FRUCTOSE 1,6-BISPHOSPHATASE BIND AT A NOVEL ALLOSTERIC SITE: SYNTHESIS, IN VITRO CHARACTERIZATION, AND X-RAY CRYSTALLOGRAPHY J.MED.CHEM., 45, 2002
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1LEV
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![BU of 1lev by Molmil](/molmil-images/mine/1lev) | PORCINE KIDNEY FRUCTOSE-1,6-BISPHOSPHATASE COMPLEXED WITH AN AMP-SITE INHIBITOR | Descriptor: | 3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID, 6-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase, ... | Authors: | Wright, S.W, Carlo, A.A, Danley, D.E, Hageman, D.L, Karam, G.A, Mansour, M.N, McClure, L.D, Pandit, J, Schulte, G.K, Treadway, J.L, Wang, I.-K, Bauer, P.H. | Deposit date: | 2002-04-10 | Release date: | 2002-10-16 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | 3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid: an allosteric inhibitor of fructose-1,6-bisphosphatase at the AMP site. Bioorg.Med.Chem.Lett., 13, 2003
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