6S41
| CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH XPC-7455 | Descriptor: | 4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | Authors: | Focken, T, Maskos, K, Griessner, A, Krapp, S. | Deposit date: | 2019-06-26 | Release date: | 2019-10-02 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Identification of CNS-Penetrant Aryl Sulfonamides as Isoform-Selective NaV1.6 Inhibitors with Efficacy in Mouse Models of Epilepsy. J.Med.Chem., 62, 2019
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4F1L
| Human Artd8 (Parp14, Bal2) - catalytic domain in complex with inhibitor A16(Z) | Descriptor: | (2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid, NITRATE ION, Poly [ADP-ribose] polymerase 14 | Authors: | Karlberg, T, Andersson, C.D, Lindgren, A, Spjut, S, Thorsell, A.G, Ekblad, T, Weigelt, J, Elofsson, M, Linusson, A, Schuler, H. | Deposit date: | 2012-05-07 | Release date: | 2012-09-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening. J.Med.Chem., 55, 2012
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4F1Q
| Human Artd8 (Parp14, Bal2) - catalytic domain in complex with A16(E) | Descriptor: | (2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid, NITRATE ION, Poly [ADP-ribose] polymerase 14 | Authors: | Karlberg, T, Andersson, C.D, Lindgren, A, Spjut, S, Thorsell, A.G, Ekblad, T, Weigelt, J, Elofsson, M, Linusson, A, Schuler, H. | Deposit date: | 2012-05-07 | Release date: | 2012-09-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening. J.Med.Chem., 55, 2012
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4F0E
| Human ADP-RIBOSYLTRANSFERASE 7 (ARTD7/PARP15), CATALYTIC DOMAIN IN COMPLEX WITH STO1102 | Descriptor: | 8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one, Poly [ADP-ribose] polymerase 15 | Authors: | Karlberg, T, Andersson, C.D, Lindgren, A, Thorsell, A.G, Ekblad, T, Spjut, S, Weigelt, J, Elofsson, M, Linusson, A, Schuler, H. | Deposit date: | 2012-05-04 | Release date: | 2012-09-05 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening. J.Med.Chem., 55, 2012
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4B77
| Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | Descriptor: | (5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE | Authors: | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | Deposit date: | 2012-08-16 | Release date: | 2013-06-26 | Last modified: | 2013-07-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity. J.Med.Chem., 56, 2013
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4B70
| Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | Descriptor: | (2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-1,3-oxazin-4-amine, BETA-SECRETASE 1 | Authors: | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | Deposit date: | 2012-08-16 | Release date: | 2013-06-26 | Last modified: | 2013-07-03 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity. J.Med.Chem., 56, 2013
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4B72
| Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | Descriptor: | (6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine, BETA-SECRETASE 1 | Authors: | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | Deposit date: | 2012-08-16 | Release date: | 2013-06-26 | Last modified: | 2013-07-03 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity. J.Med.Chem., 56, 2013
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4B78
| Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | Descriptor: | (3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-ylphenyl)-3,4-dihydropyrrol-2-amine, BETA-SECRETASE 1 | Authors: | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | Deposit date: | 2012-08-16 | Release date: | 2013-06-26 | Last modified: | 2013-07-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity. J.Med.Chem., 56, 2013
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