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3MNR
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BU of 3mnr by Molmil
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
176D
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BU of 176d by Molmil
NMR SOLUTION STRUCTURE OF A PEPTIDE NUCLEIC ACID COMPLEXED WITH RNA
Descriptor: DNA (5'-D(*GPN*APN*APN*CPN*TPN*CPN)-3'), RNA (5'-R(P*GP*AP*GP*UP*UP*C)-3')
Authors:Brown, S.C, Veal, J.M.
Deposit date:1994-05-17
Release date:1994-11-01
Last modified:2023-11-15
Method:SOLUTION NMR
Cite:NMR solution structure of a peptide nucleic acid complexed with RNA.
Science, 265, 1994
295D
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BU of 295d by Molmil
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
1PNN
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BU of 1pnn by Molmil
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
1Y6B
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BU of 1y6b by Molmil
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
1Y6A
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BU of 1y6a by Molmil
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
3D0B
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BU of 3d0b by Molmil
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:2024-02-21
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
1FVT
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BU of 1fvt by Molmil
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
1FVV
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BU of 1fvv by Molmil
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
6W4K
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BU of 6w4k by Molmil
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
1PUP
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BU of 1pup by Molmil
CRYSTAL STRUCTURE OF A PEPTIDE NUCLEIC ACID (PNA) DUPLEX AT 1.7 ANGSTROMS RESOLUTION
Descriptor: PNA (H-P(*CPN*GPN*TPN*APN*CPN*GPN)-NH2)
Authors:Rasmussen, H, Kastrup, J.S.
Deposit date:1996-11-01
Release date:1997-02-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structure of a peptide nucleic acid (PNA) duplex at 1.7 A resolution.
Nat.Struct.Biol., 4, 1997
6CKS
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BU of 6cks by Molmil
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
6CKR
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BU of 6ckr by Molmil
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
2OH4
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BU of 2oh4 by Molmil
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
3EJ1
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BU of 3ej1 by Molmil
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
3EID
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BU of 3eid by Molmil
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
5VGI
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BU of 5vgi by Molmil
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
5VMP
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BU of 5vmp by Molmil
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
6CG1
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BU of 6cg1 by Molmil
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
6CG2
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BU of 6cg2 by Molmil
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
149D
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BU of 149d by Molmil
SOLUTION STRUCTURE OF A PYRIMIDINE(DOT)PURINE(DOT) PYRIMIDINE DNA TRIPLEX CONTAINING T(DOT)AT, C+(DOT)GC AND G(DOT)TA TRIPLES
Descriptor: 5'-D(*CP*CP*TP*AP*TP*TP*C)-3', 5'-D(*CP*TP*TP*GP*TP*CP*C)-3', 5'-D(*GP*AP*AP*TP*AP*GP*G)-3'
Authors:Radhakrishnan, I, Patel, D.J.
Deposit date:1993-11-15
Release date:1994-04-30
Last modified:2022-02-16
Method:SOLUTION NMR
Cite:Solution structure of a pyrimidine.purine.pyrimidine DNA triplex containing T.AT, C+.GC and G.TA triples.
Structure, 2, 1994
1KE8
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BU of 1ke8 by Molmil
CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE
Descriptor: 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE, 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
1KE6
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BU of 1ke6 by Molmil
CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE
Descriptor: Cell division protein kinase 2, N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE
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
1KE9
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BU of 1ke9 by Molmil
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
1KE7
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BU of 1ke7 by Molmil
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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