5D7X
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6G9F
| Structural basis for the inhibition of E. coli PBP2 | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Peptidoglycan D,D-transpeptidase MrdA | Authors: | Ruff, M, Levy, N. | Deposit date: | 2018-04-10 | Release date: | 2019-05-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural Basis for E. coli Penicillin Binding Protein (PBP) 2 Inhibition, a Platform for Drug Design. J.Med.Chem., 62, 2019
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7KXN
| BTK1 SOAKED WITH COMPOUND 26 | Descriptor: | 3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK | Authors: | Viacava Follis, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
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7KXQ
| BTK1 SOAKED WITH COMPOUND 30 | Descriptor: | 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK | Authors: | Viacava Follis, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
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7KXP
| BTK1 SOAKED WITH COMPOUND 25 | Descriptor: | 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Viacava Follis, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
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7KXM
| BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | Descriptor: | 4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide, Tyrosine-protein kinase BTK | Authors: | Gardberg, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
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5ADM
| Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((3-Aminomethyl)phenoxy)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[3-(aminomethyl)phenoxy]methyl]quinolin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2015-08-20 | Release date: | 2015-10-28 | Last modified: | 2015-11-25 | Method: | X-RAY DIFFRACTION (2.196 Å) | Cite: | Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
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6VIY
| BRD2_Bromodomain2 complex with pyrrolopyridone compound 27 | Descriptor: | 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 2 | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | Deposit date: | 2020-01-14 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.904 Å) | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J.Med.Chem., 63, 2020
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4LZ5
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5DIU
| The Fk1 domain of FKBP51 in complex with the new synthetic ligand 2-(3-((R)-1-((S)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamido)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-1-[({(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid | Authors: | Gaali, S, Feng, X, Sippel, C, Bracher, A, Hausch, F. | Deposit date: | 2015-09-01 | Release date: | 2016-03-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Rapid, Structure-Based Exploration of Pipecolic Acid Amides as Novel Selective Antagonists of the FK506-Binding Protein 51. J.Med.Chem., 59, 2016
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5KQL
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5KQP
| Crystal structure of Apo-form LMW-PTP | Descriptor: | Low molecular weight phosphotyrosine protein phosphatase | Authors: | Wang, J, Zhang, Z.-Y, Yu, Z.-H. | Deposit date: | 2016-07-06 | Release date: | 2016-10-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.052 Å) | Cite: | Inhibition of low molecular weight protein tyrosine phosphatase by an induced-fit mechanism. J.Med.Chem., 2016
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7NB2
| Crystal structure of human choline alpha in complex with an inhibitor | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide, Choline kinase alpha, ... | Authors: | Casale, E, Fasolini, M. | Deposit date: | 2021-01-25 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors. Bioorg.Med.Chem.Lett., 51, 2021
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5KQG
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4PM0
| PDE7A catalytic domain in complex with 2-(Cyclopentylamino)thieno[3,2-d]pyrimidin-4(3H)-one derivative | Descriptor: | 2-(cyclopentylamino)-3-ethyl-7-ethynylthieno[3,2-d]pyrimidin-4(3H)-one, High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A, MAGNESIUM ION, ... | Authors: | Kawai, K, Endo, Y, Asano, T, Amano, S, Sawada, K, Ueo, N, Takahashi, N, Sonoda, Y, Kamei, N, Nagata, N. | Deposit date: | 2014-05-20 | Release date: | 2014-12-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of 2-(Cyclopentylamino)thieno[3,2-d]pyrimidin-4(3H)-one Derivatives as a New Series of Potent Phosphodiesterase 7 Inhibitors. J.Med.Chem., 57, 2014
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5E3G
| Crystal structure of the human BRPF1 bromodomain in complex with SEED8 | Descriptor: | 2-thioxo-2,3,7,9-tetrahydro-1H-purine-6,8-dione, NITRATE ION, Peregrin | Authors: | Zhu, J, Caflisch, A. | Deposit date: | 2015-10-02 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions. J.Med.Chem., 59, 2016
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5KQF
| (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 | Descriptor: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1 | Authors: | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | Deposit date: | 2016-07-06 | Release date: | 2016-09-07 | Last modified: | 2016-10-05 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors. J.Med.Chem., 59, 2016
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5KQM
| Co-crystal structure of LMW-PTP in complex with MES | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Low molecular weight phosphotyrosine protein phosphatase | Authors: | Wang, J, Zhang, Z.-Y, Yu, Z.-H. | Deposit date: | 2016-07-06 | Release date: | 2016-10-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Inhibition of low molecular weight protein tyrosine phosphatase by an induced-fit mechanism. J.Med.Chem., 2016
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5KR8
| (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 | Descriptor: | (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, Beta-secretase 1, IODIDE ION | Authors: | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | Deposit date: | 2016-07-07 | Release date: | 2016-09-07 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.118 Å) | Cite: | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors. J.Med.Chem., 59, 2016
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6TNC
| X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 46 | Descriptor: | CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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7NB1
| Crystal structure of human choline alpha in complex with an inhibitor | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide, Choline kinase alpha | Authors: | Casale, E, Fasolini, M. | Deposit date: | 2021-01-25 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors. Bioorg.Med.Chem.Lett., 51, 2021
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7NB3
| Crystal structure of human choline alpha in complex with an inhibitor | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide, Choline kinase alpha, ... | Authors: | Casale, E, Fasolini, M. | Deposit date: | 2021-01-25 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors. Bioorg.Med.Chem.Lett., 51, 2021
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6TG4
| Tankyrase 2 in complex with an inhibitor (OM-1700) | Descriptor: | N-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide, Tankyrase-2, ZINC ION | Authors: | Sowa, S.T, Lehtio, L. | Deposit date: | 2019-11-15 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor. J.Med.Chem., 63, 2020
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6TKS
| Tankyrase 2 in complex with an inhibitor (OM-1720) | Descriptor: | Tankyrase-2, ZINC ION, ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,6-naphthyridine-2-carboxamide | Authors: | Sowa, S.T, Lehtio, L. | Deposit date: | 2019-11-28 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor. J.Med.Chem., 63, 2020
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6M08
| Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor. | Descriptor: | (2S)-2-[(Z)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid, Platelet-activating factor acetylhydrolase | Authors: | Hu, H.C, Xu, Y.C. | Deposit date: | 2020-02-20 | Release date: | 2020-12-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Identification of Highly Selective Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors by a Covalent Fragment-Based Approach. J.Med.Chem., 63, 2020
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