3MNR
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![BU of 3mnr by Molmil](/molmil-images/mine/3mnr) | Crystal Structure of Benzamide SNX-1321 bound to Hsp90 | Descriptor: | 2-[(3,4,5-trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide, Heat shock protein HSP 90-alpha | Authors: | Veal, J.M, Fadden, P, Huang, K.H, Rice, J, Hall, S.E, Haytstead, T.A. | Deposit date: | 2010-04-22 | Release date: | 2010-08-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Application of Chemoproteomics to Drug Discovery: Identification of a Clinical Candidate Targeting Hsp90. Chem.Biol., 17, 2010
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1PNN
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![BU of 1pnn by Molmil](/molmil-images/mine/1pnn) | PEPTIDE NUCLEIC ACID (PNA) COMPLEXED WITH DNA | Descriptor: | DNA (5'-D(GP*AP*AP*GP*AP*AP*GP*AP*G)-3'), PNA (NH2-P(*C*T*C*T*T*C*T*T*C-HIS-GLY-SER-SER-GLY-HIS-C*T*T*C*T*T*C*T*C)-COOH) | Authors: | Betts, L, Veal, J.M. | Deposit date: | 1995-10-13 | Release date: | 1996-03-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A Nucleic Acid Triple Helix Formed by a Peptide Nucleic Acid-DNA Complex Science, 270, 1995
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3D0B
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![BU of 3d0b by Molmil](/molmil-images/mine/3d0b) | Crystal Structure of Benzamide Tetrahydro-4H-carbazol-4-one bound to Hsp90 | Descriptor: | 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide, Heat shock protein HSP 90-alpha | Authors: | Barta, T.E, Veal, J.M, Huang, K.H, Hall, S.H. | Deposit date: | 2008-05-01 | Release date: | 2008-06-17 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Discovery of benzamide tetrahydro-4H-carbazol-4-ones as novel small molecule inhibitors of Hsp90 BIOORG.MED.CHEM.LETT., 18, 2008
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1Y6A
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![BU of 1y6a by Molmil](/molmil-images/mine/1y6a) | Crystal structure of VEGFR2 in complex with a 2-anilino-5-aryl-oxazole inhibitor | Descriptor: | N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE, Vascular endothelial growth factor receptor 2 | Authors: | Harris, P.A, Cheung, M, Hunter, R.N, Brown, M.L, Veal, J.M, Nolte, R.T, Wang, L, Liu, W, Crosby, R.M, Johnson, J.H, Epperly, A.H, Kumar, R, Luttrell, D.K, Stafford, J.A. | Deposit date: | 2004-12-05 | Release date: | 2005-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and evaluation of 2-anilino-5-aryloxazoles as a novel class of VEGFR2 kinase inhibitors. J.Med.Chem., 48, 2005
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1Y6B
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![BU of 1y6b by Molmil](/molmil-images/mine/1y6b) | Crystal structure of VEGFR2 in complex with a 2-anilino-5-aryl-oxazole inhibitor | Descriptor: | N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE, Vascular endothelial growth factor receptor 2 | Authors: | Harris, P.A, Cheung, M, Hunter, R.N, Brown, M.L, Veal, J.M, Nolte, R.T, Wang, L, Liu, W, Crosby, R.M, Johnson, J.H, Epperly, A.H, Kumar, R, Luttrell, D.K, Stafford, J.A. | Deposit date: | 2004-12-05 | Release date: | 2005-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and evaluation of 2-anilino-5-aryloxazoles as a novel class of VEGFR2 kinase inhibitors. J.Med.Chem., 48, 2005
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295D
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![BU of 295d by Molmil](/molmil-images/mine/295d) | CRYSTAL AND SOLUTION STRUCTURES OF THE OLIGONUCLEOTIDE D(ATGCGCAT)2: A COMBINED X-RAY AND NMR STUDY | Descriptor: | DNA (5'-D(*AP*TP*GP*CP*GP*CP*AP*T)-3') | Authors: | Clark, G.R, Brown, D.G, Sanderson, M.R, Chwalinski, T, Neidle, S, Veal, J.M, Jones, R.L, Wilson, W.D, Zon, G, Garman, E, Stuart, D.I. | Deposit date: | 1991-05-28 | Release date: | 1996-12-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal and solution structures of the oligonucleotide d(ATGCGCAT)2: a combined X-ray and NMR study. Nucleic Acids Res., 18, 1990
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1FVV
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![BU of 1fvv by Molmil](/molmil-images/mine/1fvv) | THE STRUCTURE OF CDK2/CYCLIN A IN COMPLEX WITH AN OXINDOLE INHIBITOR | Descriptor: | 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE, CYCLIN A, CYCLIN-DEPENDENT KINASE 2 | Authors: | Davis, S.T, Benson, B.G, Bramson, H.N, Chapman, D.E, Dickerson, S.H, Dold, K.M, Eberwein, D.J, Edelstein, M, Frye, S.V, Gampe Jr, R.T, Griffin, R.J, Harris, P.A, Hassell, A.M, Holmes, W.D, Hunter, R.N, Knick, V.B, Lackey, K, Lovejoy, B, Luzzio, M.J, Murray, D, Parker, P, Rocque, W.J, Shewchuk, L, Veal, J.M, Walker, D.H, Kuyper, L.K. | Deposit date: | 2000-09-20 | Release date: | 2001-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Prevention of chemotherapy-induced alopecia in rats by CDK inhibitors. Science, 291, 2001
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1FVT
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![BU of 1fvt by Molmil](/molmil-images/mine/1fvt) | THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2) IN COMPLEX WITH AN OXINDOLE INHIBITOR | Descriptor: | 4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide, CELL DIVISION PROTEIN KINASE 2 | Authors: | Davis, S.T, Benson, B.G, Bramson, H.N, Chapman, D.E, Dickerson, S.H, Dold, K.M, Eberwein, D.J, Edelstein, M, Frye, S.V, Gampe Jr, R.T, Griffin, R.J, Harris, P.A, Hassell, A.M, Holmes, W.D, Hunter, R.N, Knick, V.B, Lackey, K, Lovejoy, B, Luzzio, M.J, Murray, D, Parker, P, Rocque, W.J, Shewchuk, L, Veal, J.M, Walker, D.H, Kuyper, L.K. | Deposit date: | 2000-09-20 | Release date: | 2001-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Prevention of chemotherapy-induced alopecia in rats by CDK inhibitors. Science, 291, 2001
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176D
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![BU of 176d by Molmil](/molmil-images/mine/176d) | |
3EID
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![BU of 3eid by Molmil](/molmil-images/mine/3eid) | CDK2/CyclinA complexed with a pyrazolopyridazine inhibitor | Descriptor: | (2S)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol, Cell division protein kinase 2, Cyclin-A2 | Authors: | Steven, K, Reno, M, Alberti, J, Price, D, Kane-Carson, L, Knick, V, Shewchuk, L, Hassell, A, Veal, J, Peel, M. | Deposit date: | 2008-09-15 | Release date: | 2008-10-21 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Synthesis and evaluation of pyrazolo[1,5-b]pyridazines as selective cyclin dependent kinase inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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6CG1
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![BU of 6cg1 by Molmil](/molmil-images/mine/6cg1) | Crystal Structure of KDM4A with Compound 14 | Descriptor: | 3-{[(4-fluorophenyl)methyl]amino}pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | Authors: | Hosfield, D.J, Nie, Z. | Deposit date: | 2018-02-19 | Release date: | 2018-04-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Structure-based design and discovery of potent and selective KDM5 inhibitors. Bioorg. Med. Chem. Lett., 28, 2018
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6CG2
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![BU of 6cg2 by Molmil](/molmil-images/mine/6cg2) | Crystal Structure of KDM4A with Compound 8 | Descriptor: | 2-[5-(3-hydroxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | Authors: | Hosfield, D.J, Nie, Z. | Deposit date: | 2018-02-19 | Release date: | 2018-04-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Structure-based design and discovery of potent and selective KDM5 inhibitors. Bioorg. Med. Chem. Lett., 28, 2018
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1PUP
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![BU of 1pup by Molmil](/molmil-images/mine/1pup) | |
6CKS
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![BU of 6cks by Molmil](/molmil-images/mine/6cks) | Crystal Structure of BRD4 with QC4956 | Descriptor: | 4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one, Bromodomain-containing protein 4 | Authors: | Hosfield, D.J. | Deposit date: | 2018-02-28 | Release date: | 2018-05-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Design, synthesis and biological evaluation of novel 4-phenylisoquinolinone BET bromodomain inhibitors. Bioorg. Med. Chem. Lett., 28, 2018
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6CKR
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![BU of 6ckr by Molmil](/molmil-images/mine/6ckr) | Crystal Structure of BRD4 with QC4956 | Descriptor: | Bromodomain-containing protein 4, N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide | Authors: | Hosfield, D.J. | Deposit date: | 2018-02-28 | Release date: | 2018-05-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Design, synthesis and biological evaluation of novel 4-phenylisoquinolinone BET bromodomain inhibitors. Bioorg. Med. Chem. Lett., 28, 2018
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3EJ1
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![BU of 3ej1 by Molmil](/molmil-images/mine/3ej1) | CDK2/CyclinA complexed with a pyrazolopyridazine inhibitor | Descriptor: | Cell division protein kinase 2, Cyclin-A2, N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine | Authors: | Stevens, K, Reno, M, Alberti, J, Price, D, Kane-Carson, L, Knick, V, Shewchuk, L, Hassell, A, Veal, J, Peel, M. | Deposit date: | 2008-09-17 | Release date: | 2008-10-21 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.22 Å) | Cite: | Synthesis and evaluation of pyrazolo[1,5-b]pyridazines as selective cyclin dependent kinase inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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5VGI
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![BU of 5vgi by Molmil](/molmil-images/mine/5vgi) | Crystal Structure of KDM4 with the Small Molecule Inhibitor QC6352 | Descriptor: | 3-[({(1R)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl}methyl)amino]pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | Authors: | Hosfield, D.J. | Deposit date: | 2017-04-11 | Release date: | 2017-09-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models. ACS Med Chem Lett, 8, 2017
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5VMP
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![BU of 5vmp by Molmil](/molmil-images/mine/5vmp) | Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714 | Descriptor: | 3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | Authors: | Hosfield, D.J. | Deposit date: | 2017-04-28 | Release date: | 2017-09-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models. ACS Med Chem Lett, 8, 2017
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6W4K
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![BU of 6w4k by Molmil](/molmil-images/mine/6w4k) | Crystal structure of Lysine Specific Demethylase 1 (LSD1) with CC-90011 | Descriptor: | 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile, FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, ... | Authors: | Hosfield, D.J. | Deposit date: | 2020-03-11 | Release date: | 2020-10-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Discovery of CC-90011: A Potent and Selective Reversible Inhibitor of Lysine Specific Demethylase 1 (LSD1). J.Med.Chem., 63, 2020
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2OH4
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![BU of 2oh4 by Molmil](/molmil-images/mine/2oh4) | Crystal structure of Vegfr2 with a benzimidazole-urea inhibitor | Descriptor: | METHYL (5-{4-[({[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-1H-BENZIMIDAZOL-2-YL)CARBAMATE, SULFATE ION, Vascular endothelial growth factor receptor 2 | Authors: | Nolte, R.T, Wang, L. | Deposit date: | 2007-01-09 | Release date: | 2007-09-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of Novel Benzimidazoles as Potent Inhibitors of TIE-2 and VEGFR-2 Tyrosine Kinase Receptors. J.Med.Chem., 50, 2007
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1KE5
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![BU of 1ke5 by Molmil](/molmil-images/mine/1ke5) | CDK2 complexed with N-methyl-4-{[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide | Descriptor: | Cell division protein kinase 2, N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE | Authors: | Bramson, H.N, Corona, J, Davis, S.T, Dickerson, S.H, Edelstein, M, Frye, S.V, Gampe, R.T, Hassell, A.M, Shewchuk, L.M, Kuyper, L.F. | Deposit date: | 2001-11-14 | Release date: | 2002-05-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Oxindole-based inhibitors of cyclin-dependent kinase 2 (CDK2): design, synthesis, enzymatic activities, and X-ray crystallographic analysis. J.Med.Chem., 44, 2001
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1KE7
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![BU of 1ke7 by Molmil](/molmil-images/mine/1ke7) | CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE | Descriptor: | 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE, Cell division protein kinase 2 | Authors: | Bramson, H.N, Corona, J, Davis, S.T, Dickerson, S.H, Edelstein, M, Frye, S.V, Gampe, R.T, Hassell, A.H, Shewchuk, L.M, Kuyper, L.F. | Deposit date: | 2001-11-14 | Release date: | 2002-05-14 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Oxindole-based inhibitors of cyclin-dependent kinase 2 (CDK2): design, synthesis, enzymatic activities, and X-ray crystallographic analysis. J.Med.Chem., 44, 2001
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3CJF
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![BU of 3cjf by Molmil](/molmil-images/mine/3cjf) | Crystal structure of VEGFR2 in complex with a 3,4,5-trimethoxy aniline containing pyrimidine | Descriptor: | N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine, SULFATE ION, Vascular endothelial growth factor receptor 2 | Authors: | Nolte, R.T. | Deposit date: | 2008-03-12 | Release date: | 2008-10-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-benzenesulfonamide (Pazopanib), a novel and potent vascular endothelial growth factor receptor inhibitor. J.Med.Chem., 51, 2008
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3CJG
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![BU of 3cjg by Molmil](/molmil-images/mine/3cjg) | Crystal structure of VEGFR2 in complex with a 3,4,5-trimethoxy aniline containing pyrimidine | Descriptor: | N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine, SULFATE ION, Vascular endothelial growth factor receptor 2 | Authors: | Nolte, R.T. | Deposit date: | 2008-03-12 | Release date: | 2008-10-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Discovery of 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-benzenesulfonamide (Pazopanib), a novel and potent vascular endothelial growth factor receptor inhibitor. J.Med.Chem., 51, 2008
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1KE9
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![BU of 1ke9 by Molmil](/molmil-images/mine/1ke9) | CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[4-({[AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE | Descriptor: | 3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE, Cell division protein kinase 2 | Authors: | Bramson, H.N, Corona, J, Davis, S.T, Dickerson, S.H, Edelstein, M, Frye, S.V, Gampe, R.T, Hassell, A.M, Shewchuk, L.M, Kuyper, L.F. | Deposit date: | 2001-11-14 | Release date: | 2002-05-14 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Oxindole-based inhibitors of cyclin-dependent kinase 2 (CDK2): design, synthesis, enzymatic activities, and X-ray crystallographic analysis. J.Med.Chem., 44, 2001
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