5HO6
| CRYSTAL STRUCTURE OF CMET IN COMPLEX WITH CMPD. | 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. | Deposit date: | 2016-01-19 | 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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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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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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8HE8
| Human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione, GLYCEROL, Poly [ADP-ribose] polymerase 2 | Authors: | Wang, X.Y, Xu, B.L, Zhou, J. | Deposit date: | 2022-11-07 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Discovery of Quinazoline-2,4(1 H ,3 H )-dione Derivatives Containing a Piperizinone Moiety as Potent PARP-1/2 Inhibitors─Design, Synthesis, In Vivo Antitumor Activity, and X-ray Crystal Structure Analysis. J.Med.Chem., 66, 2023
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7B36
| MST4 in complex with compound G-5555 | Descriptor: | 1,2-ETHANEDIOL, 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, CHLORIDE ION, ... | Authors: | Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-11-28 | Release date: | 2020-12-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.10681081 Å) | Cite: | Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors. J.Med.Chem., 64, 2021
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7AUZ
| LTA4 hydrolase in complex with compound LYS006 | Descriptor: | (3~{S})-3-azanyl-4-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2020-11-03 | Release date: | 2021-02-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of LYS006, a Potent and Highly Selective Inhibitor of Leukotriene A 4 Hydrolase. J.Med.Chem., 64, 2021
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7AV0
| LTA4 hydrolase in complex with compound R(13) | Descriptor: | (3~{R})-3-azanyl-4-[5-[4-(4-chloranylphenoxy)phenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2020-11-03 | Release date: | 2021-02-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of LYS006, a Potent and Highly Selective Inhibitor of Leukotriene A 4 Hydrolase. J.Med.Chem., 64, 2021
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6JRK
| The structure of co-crystals of 8r-B-EGFR WT complex | Descriptor: | 6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one, Epidermal growth factor receptor | Authors: | Zhu, S.J, Yun, C.H. | Deposit date: | 2019-04-04 | Release date: | 2020-04-15 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.796 Å) | Cite: | Structure-Based Design of 5-Methylpyrimidopyridone Derivatives as New Wild-Type Sparing Inhibitors of the Epidermal Growth Factor Receptor Triple Mutant (EGFRL858R/T790M/C797S). J.Med.Chem., 62, 2019
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7AV2
| LTA4 hydrolase in complex with fragment1 | Descriptor: | (4-phenoxyphenyl)methanol, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2020-11-03 | Release date: | 2021-02-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of LYS006, a Potent and Highly Selective Inhibitor of Leukotriene A 4 Hydrolase. J.Med.Chem., 64, 2021
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6JRJ
| The structure of co-crystals of 8r-B-EGFR T790M/C797S complex | Descriptor: | 6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one, Epidermal growth factor receptor | Authors: | Zhu, S.J, Yun, C.H. | Deposit date: | 2019-04-04 | Release date: | 2020-04-15 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.943 Å) | Cite: | Structure-Based Design of 5-Methylpyrimidopyridone Derivatives as New Wild-Type Sparing Inhibitors of the Epidermal Growth Factor Receptor Triple Mutant (EGFRL858R/T790M/C797S). J.Med.Chem., 62, 2019
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6JRX
| EGFR T790M/C797S in complex with compound 6i | Descriptor: | Epidermal growth factor receptor, N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide | Authors: | Zhu, S.J, Yun, C.H. | Deposit date: | 2019-04-06 | Release date: | 2020-04-15 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.201 Å) | Cite: | Design, Synthesis, and Structure-Activity Relationships of 1,2,3-Triazole Benzenesulfonamides as New Selective Leucine-Zipper and Sterile-alpha Motif Kinase (ZAK) Inhibitors. J.Med.Chem., 63, 2020
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8SDO
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8SDX
| ATAD2B bromodomain in complex with histone H4 acetylated at lysine 5 with Serine 1 mutation to Cysteine | Descriptor: | ATPase family AAA domain-containing protein 2B, SULFATE ION, histone H4S1CK5ac | Authors: | Phillips, M, Montgomery, C, Nix, J.C, Glass, K.C. | Deposit date: | 2023-04-07 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Impact of Combinatorial Histone Modifications on Acetyllysine Recognition by the ATAD2 and ATAD2B Bromodomains. J.Med.Chem., 67, 2024
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4WAE
| Phosphatidylinositol 4-kinase III beta crystallized with ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Phosphatidylinositol 4-kinase beta,Phosphatidylinositol 4-kinase beta | Authors: | Chalupska, D, Boura, E. | Deposit date: | 2014-08-29 | Release date: | 2015-05-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.318 Å) | Cite: | Highly Selective Phosphatidylinositol 4-Kinase III beta Inhibitors and Structural Insight into Their Mode of Action. J.Med.Chem., 58, 2015
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7B7S
| CDK2/cyclin A2 in complex with 3H-pyrazolo[4,3-f]quinoline-based derivative HSD1368 | Descriptor: | 7-(3-(trifluoromethyl)-1H-pyrazol-4yl)-3,8,10,11-tetrahydropyrazolo[4,3-f]thiopyrano[3,4-c]quinoline 9-oxide, Cyclin-A2, Cyclin-dependent kinase 2, ... | Authors: | Djukic, S, Skerlova, J, Rezacova, P. | Deposit date: | 2020-12-11 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | 3 H -Pyrazolo[4,3- f ]quinoline-Based Kinase Inhibitors Inhibit the Proliferation of Acute Myeloid Leukemia Cells In Vivo. J.Med.Chem., 64, 2021
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4WAG
| Phosphatidylinositol 4-kinase III beta crystallized with MI103 inhibitor | Descriptor: | 6-chloro-3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine, Phosphatidylinositol 4-kinase beta,Phosphatidylinositol 4-kinase beta | Authors: | Chalupska, D, Boura, E. | Deposit date: | 2014-08-29 | Release date: | 2015-05-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.407 Å) | Cite: | Highly Selective Phosphatidylinositol 4-Kinase III beta Inhibitors and Structural Insight into Their Mode of Action. J.Med.Chem., 58, 2015
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5IBH
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7NXJ
| Crystal structure of human Cdk13/Cyclin K in complex with the inhibitor THZ531 | Descriptor: | Cyclin-K, Cyclin-dependent kinase 13, N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide | Authors: | Anand, K, Greifenberg, A.K, Kaltheuner, I.H, Geyer, M. | Deposit date: | 2021-03-18 | Release date: | 2021-05-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma. Eur.J.Med.Chem., 221, 2021
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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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4AWQ
| Complex of HSP90 ATPase domain with tropane derived inhibitors | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carbonyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carboxamide | Authors: | Lougheed, J.C, Stout, T.J. | Deposit date: | 2012-06-05 | Release date: | 2012-08-29 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Xl888: A Novel Tropane-Derived Small Molecule Inhibitor of Hsp90. Bioorg.Med.Chem.Lett., 22, 2012
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4AWO
| Complex of HSP90 ATPase domain with tropane derived inhibitors | Descriptor: | 5-[(2R)-butan-2-ylamino]-N-{(3-endo)-8-[5-(cyclopropylcarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-methylbenzene-1,4-dicarboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Lougheed, J.C, Stout, T.J. | Deposit date: | 2012-06-05 | Release date: | 2012-08-29 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of Xl888: A Novel Tropane-Derived Small Molecule Inhibitor of Hsp90. Bioorg.Med.Chem.Lett., 22, 2012
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6KLA
| Crystal structure of human c-KIT kinase domain in complex with compound 15a | Descriptor: | Mast/stem cell growth factor receptor Kit, N-[6-(4-ethylpiperazin-1-yl)-2-methyl-pyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine | Authors: | Wu, T.S, Peng, Y.H, Hsueh, C.C, Wu, S.Y. | Deposit date: | 2019-07-30 | Release date: | 2019-11-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.109 Å) | Cite: | Identification of a Multitargeted Tyrosine Kinase Inhibitor for the Treatment of Gastrointestinal Stromal Tumors and Acute Myeloid Leukemia. J.Med.Chem., 62, 2019
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8GZC
| Crystal structure of EP300 HAT domain in complex with compound 10 | Descriptor: | (2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide, Histone acetyltransferase p300, ZINC ION | Authors: | Takahashi, M, Hanzawa, H. | Deposit date: | 2022-09-26 | Release date: | 2023-01-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of DS-9300: A Highly Potent, Selective, and Once-Daily Oral EP300/CBP Histone Acetyltransferase Inhibitor. J.Med.Chem., 66, 2023
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4KAB
| FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 3-Methyl-1,4-dihydro-pyrazolo[4,5-c]pyrazole | Descriptor: | 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole, Focal adhesion kinase 1 | Authors: | Musil, D, Graedler, U, Heinrich, T, Lehmann, M, Dresing, V. | Deposit date: | 2013-04-22 | Release date: | 2013-09-11 | Last modified: | 2013-10-09 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Fragment-based discovery of focal adhesion kinase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4K8A
| Fragment-based discovery of Focal Adhesion Kinase Inhibitors | Descriptor: | 3-bromo-5-(2H-tetrazol-5-yl)pyridine, Focal adhesion kinase 1 | Authors: | Graedler, U, Bomke, J, Musil, D, Dresing, V, Lehmann, M, Hoelzemann, G, Esdar, C, Krier, M, Heinrich, T. | Deposit date: | 2013-04-18 | Release date: | 2013-09-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Fragment-based discovery of focal adhesion kinase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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