6DUM
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![BU of 6dum by Molmil](/molmil-images/mine/6dum) | ALDH1A1 N121S in complex with 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (compound 13g) | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, ... | Authors: | Buchman, C.D, Hurley, T.D. | Deposit date: | 2018-06-21 | Release date: | 2019-05-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Optimization of a Novel Class of Aldehyde Dehydrogenase 1A (ALDH1A) Subfamily-Selective Inhibitors as Potential Adjuncts to Ovarian Cancer Chemotherapy. J.Med.Chem., 61, 2018
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5HO7
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![BU of 5ho7 by Molmil](/molmil-images/mine/5ho7) | DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide, SULFATE ION | Authors: | Wucherer-Plietker, M, Esdar, C, Knoechel, T, Hillertz, P, Heinrich, T, Buchstaller, H.P, Greiner, H, Dorsch, D, Calderini, M, Bruge, D, Mueller, T.J.J, Graedler, U. | Deposit date: | 2016-01-19 | Release date: | 2016-06-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of novel 7-azaindoles as PDK1 inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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4GTS
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![BU of 4gts by Molmil](/molmil-images/mine/4gts) | Engineered RabGGTase in complex with BMS analogue 16 | Descriptor: | 5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde, CALCIUM ION, Geranylgeranyl transferase type-2 subunit alpha, ... | Authors: | Guo, Z, Stigter, E.A, Bon, R.S, Waldmann, H, Blankenfeldt, W, Goody, R.S. | Deposit date: | 2012-08-29 | Release date: | 2012-10-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Development of Selective, Potent RabGGTase Inhibitors J.Med.Chem., 55, 2012
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5HOR
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![BU of 5hor by Molmil](/molmil-images/mine/5hor) | Crystal structure of c-Met-M1250T in complex with SAR125844. | Descriptor: | 1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin-4-yl)ethyl]urea, Hepatocyte growth factor receptor | Authors: | Vallee, F, Houtmann, J, Marquette, J.-P. | Deposit date: | 2016-01-19 | Release date: | 2016-11-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]benzothiazol-2-yl}-3-(2-morpholin-4-ylethyl)urea (SAR125844). J.Med.Chem., 59, 2016
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4ZWY
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![BU of 4zwy by Molmil](/molmil-images/mine/4zwy) | Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor | Descriptor: | (6S)-1,3,4,5-tetra-O-acetyl-2,6-anhydro-6-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-L-altritol, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Mahon, B.P, Lomelino, C.L, Driscoll, J.M, McKenna, R. | Deposit date: | 2015-05-19 | Release date: | 2015-08-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates. J.Med.Chem., 58, 2015
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5HOA
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![BU of 5hoa by Molmil](/molmil-images/mine/5hoa) | Crystal structure of c-Met L1195V in complex with SAR125844 | Descriptor: | 1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin-4-yl)ethyl]urea, Hepatocyte growth factor receptor | Authors: | Vallee, F, Marquette, J.-P. | Deposit date: | 2016-01-19 | Release date: | 2016-11-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]benzothiazol-2-yl}-3-(2-morpholin-4-ylethyl)urea (SAR125844). J.Med.Chem., 59, 2016
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6R5F
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![BU of 6r5f by Molmil](/molmil-images/mine/6r5f) | Crystal structure of RIP1 kinase in complex with DHP77 | Descriptor: | Receptor-interacting serine/threonine-protein kinase 1, [(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone | Authors: | Thorpe, J.H, Campobasso, N, Harris, P.A. | Deposit date: | 2019-03-25 | Release date: | 2019-05-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Discovery and Lead-Optimization of 4,5-Dihydropyrazoles as Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase. J.Med.Chem., 62, 2019
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6RFJ
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![BU of 6rfj by Molmil](/molmil-images/mine/6rfj) | IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | Deposit date: | 2019-04-15 | Release date: | 2019-10-30 | Last modified: | 2019-11-27 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Discovery of a Series of 5-Azaquinazolines as Orally Efficacious IRAK4 Inhibitors Targeting MyD88L265PMutant Diffuse Large B Cell Lymphoma. J.Med.Chem., 62, 2019
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5AJW
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![BU of 5ajw by Molmil](/molmil-images/mine/5ajw) | Human PFKFB3 in complex with an indole inhibitor 2 | Descriptor: | 2-amino-N-[4-(2-amino-1-benzyl-3-cyano-indol-5-yl)oxyphenyl]acetamide, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | Authors: | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | Deposit date: | 2015-02-27 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3. J.Med.Chem., 58, 2015
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5A6H
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![BU of 5a6h by Molmil](/molmil-images/mine/5a6h) | Synthesis, carbonic anhydrase inhibition and protein X-ray structure of the unusual natural product primary sulfonamide Psammaplin C | Descriptor: | CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, PSAMMAPLIN C, ... | Authors: | Mujumdar, P, Supuran, C.T, Peat, T.S, Poulsen, S. | Deposit date: | 2015-06-26 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structures of Psammaplin C. J.Med.Chem., 59, 2016
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5AJZ
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![BU of 5ajz by Molmil](/molmil-images/mine/5ajz) | Human PFKFB3 in complex with an indole inhibitor 5 | Descriptor: | 2-azanyl-N-[4-[(3-cyano-1H-indol-5-yl)oxy]phenyl]ethanamide, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | Authors: | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | Deposit date: | 2015-02-27 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3. J.Med.Chem., 58, 2015
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5AK0
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![BU of 5ak0 by Molmil](/molmil-images/mine/5ak0) | Human PFKFB3 in complex with an indole inhibitor 6 | Descriptor: | (2S)-N-[4-[1-METHYL-3-(1-METHYLPYRAZOL-4-YL)INDOL-5-YL]OXYPHENYL]PYRROLIDINE-2-CARBOXAMIDE, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | Authors: | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | Deposit date: | 2015-02-27 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3. J.Med.Chem., 58, 2015
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3MO7
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![BU of 3mo7 by Molmil](/molmil-images/mine/3mo7) | |
5IBH
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5IBG
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![BU of 5ibg by Molmil](/molmil-images/mine/5ibg) | |
5IBF
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5HLW
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![BU of 5hlw by Molmil](/molmil-images/mine/5hlw) | Crystal structure of c-Met mutant Y1230H in complex with compound 14 | Descriptor: | 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(6-{[6-(thiophen-2-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)urea, CHLORIDE ION, Hepatocyte growth factor receptor | Authors: | Vallee, F, Pouzieux, S, Marquette, J.P, Houtmann, J. | Deposit date: | 2016-01-15 | Release date: | 2016-11-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]benzothiazol-2-yl}-3-(2-morpholin-4-ylethyl)urea (SAR125844). J.Med.Chem., 59, 2016
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4ZTR
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![BU of 4ztr by Molmil](/molmil-images/mine/4ztr) | Human Aurora A catalytic domain bound to FK1141 | Descriptor: | 6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid, Aurora kinase A | Authors: | Marcaida, M.J, Kilchmann, F, Schick, T, Reymond, J.L. | Deposit date: | 2015-05-15 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening. J.Med.Chem., 59, 2016
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4ZTQ
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![BU of 4ztq by Molmil](/molmil-images/mine/4ztq) | Human Aurora A catalytic domain bound to FK932 | Descriptor: | (2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one, (4S)-2-METHYL-2,4-PENTANEDIOL, Aurora kinase A | Authors: | Marcaida, M.J, Kilchmann, F, Schick, T, Reymond, J.L. | Deposit date: | 2015-05-14 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening. J.Med.Chem., 59, 2016
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6RJ3
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![BU of 6rj3 by Molmil](/molmil-images/mine/6rj3) | Crystal structure of PHGDH in complex with compound 15 | Descriptor: | 4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid, D-3-phosphoglycerate dehydrogenase, SULFATE ION | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | Deposit date: | 2019-04-26 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis. J.Med.Chem., 62, 2019
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7MYR
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![BU of 7myr by Molmil](/molmil-images/mine/7myr) | BACE-1 in complex with compound #18 | Descriptor: | (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | Deposit date: | 2021-05-21 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor. J.Med.Chem., 64, 2021
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7MYU
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![BU of 7myu by Molmil](/molmil-images/mine/7myu) | BACE-1 in complex with compound #22 | Descriptor: | Beta-secretase 1, N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide, SULFATE ION | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | Deposit date: | 2021-05-21 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor. J.Med.Chem., 64, 2021
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7MYI
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![BU of 7myi by Molmil](/molmil-images/mine/7myi) | BACE-1 in complex with compound #6 | Descriptor: | (4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | Deposit date: | 2021-05-21 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor. J.Med.Chem., 64, 2021
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4ZS0
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![BU of 4zs0 by Molmil](/molmil-images/mine/4zs0) | Human Aurora A catalytic domain bound to SB-6-OH | Descriptor: | 5-hydroxy-1'H-1,2'-bibenzimidazol-2(3H)-one, Aurora kinase A | Authors: | Marcaida, M.J, Kilchmann, F, Schick, T, Reymond, J.L. | Deposit date: | 2015-05-12 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening. J.Med.Chem., 59, 2016
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6RJ6
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![BU of 6rj6 by Molmil](/molmil-images/mine/6rj6) | Crystal structure of PHGDH in complex with BI-4924 | Descriptor: | 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid, D-3-phosphoglycerate dehydrogenase | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | Deposit date: | 2019-04-26 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.984 Å) | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis. J.Med.Chem., 62, 2019
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