Author results

3MNR
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CRYSTAL STRUCTURE OF BENZAMIDE SNX-1321 BOUND TO HSP90
Descriptor:Heat shock protein HSP 90-alpha, 2-[(3,4,5-trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
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:2011-07-13
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
1PNN
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PEPTIDE NUCLEIC ACID (PNA) COMPLEXED WITH DNA
Descriptor: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), DNA (5'-D(GP*AP*AP*GP*AP*AP*GP*AP*G)-3')
Authors:Betts, L., Veal, J.M.
Deposit date:1995-10-13
Release date:1996-03-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A Nucleic Acid Triple Helix Formed by a Peptide Nucleic Acid-DNA Complex
Science, 270, 1995
3D0B
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CRYSTAL STRUCTURE OF BENZAMIDE TETRAHYDRO-4H-CARBAZOL-4-ONE BOUND TO HSP90
Descriptor:Heat shock protein HSP 90-alpha, 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide
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:2011-07-13
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
176D
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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:2011-07-13
Method:SOLUTION NMR
Cite:NMR solution structure of a peptide nucleic acid complexed with RNA.
Science, 265, 1994
1FVT
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THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2) IN COMPLEX WITH AN OXINDOLE INHIBITOR
Descriptor:CELL DIVISION PROTEIN KINASE 2, 4-(5-BROMO-2-OXO-2H-INDOL-3-YLAZO)-BENZENESULFONAMIDE
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:2017-10-04
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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THE STRUCTURE OF CDK2/CYCLIN A IN COMPLEX WITH AN OXINDOLE INHIBITOR
Descriptor:CYCLIN-DEPENDENT KINASE 2, CYCLIN A, 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
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:2017-10-04
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Prevention of chemotherapy-induced alopecia in rats by CDK inhibitors.
Science, 291, 2001
1Y6A
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CRYSTAL STRUCTURE OF VEGFR2 IN COMPLEX WITH A 2-ANILINO-5-ARYL-OXAZOLE INHIBITOR
Descriptor:Vascular endothelial growth factor receptor 2, N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE
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:2017-10-11
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
1Y6B
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CRYSTAL STRUCTURE OF VEGFR2 IN COMPLEX WITH A 2-ANILINO-5-ARYL-OXAZOLE INHIBITOR
Descriptor:Vascular endothelial growth factor receptor 2, N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE
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:2017-10-11
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
295D
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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:2012-02-22
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
3EID
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CDK2/CYCLINA COMPLEXED WITH A PYRAZOLOPYRIDAZINE INHIBITOR
Descriptor:Cell division protein kinase 2, Cyclin-A2, (2S)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
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:2011-07-13
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
3EJ1
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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:2011-07-13
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
1PUP
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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:2012-03-28
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
6CKR
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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:2018-05-16
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
6CKS
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CRYSTAL STRUCTURE OF BRD4 WITH QC4956
Descriptor:Bromodomain-containing protein 4, 4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one
Authors:Hosfield, D.J.
Deposit date:2018-02-28
Release date:2018-05-02
Last modified:2018-05-16
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
1KE5
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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:2018-01-31
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
1KE6
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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:2018-01-31
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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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:Cell division protein kinase 2, 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
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:2018-01-31
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
1KE8
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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:CELL DIVISION PROTEIN KINASE 2, 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-YL)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:2018-01-31
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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CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[4-({[AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE
Descriptor:Cell division protein kinase 2, 3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE
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:2018-01-31
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
2OH4
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CRYSTAL STRUCTURE OF VEGFR2 WITH A BENZIMIDAZOLE-UREA INHIBITOR
Descriptor:Vascular endothelial growth factor receptor 2, SULFATE ION, METHYL (5-{4-[({[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-1H-BENZIMIDAZOL-2-YL)CARBAMATE
Authors:Nolte, R.T., Wang, L.
Deposit date:2007-01-09
Release date:2007-09-18
Last modified:2017-10-18
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
3CJF
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CRYSTAL STRUCTURE OF VEGFR2 IN COMPLEX WITH A 3,4,5-TRIMETHOXY ANILINE CONTAINING PYRIMIDINE
Descriptor:Vascular endothelial growth factor receptor 2, SULFATE ION, N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
Authors:Nolte, R.T.
Deposit date:2008-03-12
Release date:2008-10-07
Last modified:2017-10-25
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
3CJG
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CRYSTAL STRUCTURE OF VEGFR2 IN COMPLEX WITH A 3,4,5-TRIMETHOXY ANILINE CONTAINING PYRIMIDINE
Descriptor:Vascular endothelial growth factor receptor 2, SULFATE ION, N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
Authors:Nolte, R.T.
Deposit date:2008-03-12
Release date:2008-10-07
Last modified:2017-10-25
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
5VGI
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CRYSTAL STRUCTURE OF KDM4 WITH THE SMALL MOLECULE INHIBITOR QC6352
Descriptor:Lysine-specific demethylase 4A, NICKEL (II) ION, ZINC ION, ...
Authors:Hosfield, D.J.
Deposit date:2017-04-11
Release date:2017-09-27
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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CRYSTAL STRUCTURE OF HUMAN KDM4 WITH SMALL MOLECULE INHIBITOR QC5714
Descriptor:Lysine-specific demethylase 4A, NICKEL (II) ION, ZINC ION, ...
Authors:Hosfield, D.J.
Deposit date:2017-04-28
Release date:2017-09-27
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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CRYSTAL STRUCTURE OF KDM4A WITH COMPOUND 14
Descriptor:Lysine-specific demethylase 4A, NICKEL (II) ION, ZINC ION, ...
Authors:Hosfield, D.J., Nie, Z.
Deposit date:2018-02-19
Release date:2018-04-18
Last modified:2018-05-02
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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