2ONC
 
 | | Crystal structure of human DPP-4 | | Descriptor: | 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Feng, J, Zhang, Z, Wallace, M.B, Stafford, J.A, Kaldor, S.W, Kassel, D.B, Navre, M, Shi, L, Skene, R.J, Asakawa, T, Takeuchi, K, Xu, R, Webb, D.R, Gwaltney, S.L. | | Deposit date: | 2007-01-23 | | Release date: | 2008-03-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of alogliptin: a potent, selective, bioavailable, and efficacious inhibitor of dipeptidyl peptidase IV.
J.Med.Chem., 50, 2007
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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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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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3G0G
 | | Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinone inhibitor 3 | | Descriptor: | 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, Z, Wallace, M.B, Feng, J, Stafford, J.A, Kaldor, S.W, Shi, L, Skene, R.J, Aertgeerts, K, Lee, B, Jennings, A, Xu, R, Kassel, D, Webb, D.R, Gwaltney, S.L. | | Deposit date: | 2009-01-27 | | Release date: | 2010-02-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV.
J.Med.Chem., 54, 2011
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3G0D
 | | Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinedione inhibitor 2 | | Descriptor: | 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, Z, Wallace, M.B, Feng, J, Stafford, J.A, Kaldor, S.W, Shi, L, Skene, R.J, Aertgeerts, K, Lee, B, Jennings, A, Xu, R, Kassel, D, Webb, D.R, Gwaltney, S.L. | | Deposit date: | 2009-01-27 | | Release date: | 2010-02-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV.
J.Med.Chem., 54, 2011
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3G0C
 | | Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinedione inhibitor 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione, ... | | Authors: | Zhang, Z, Wallace, M.B, Feng, J, Stafford, J.A, Kaldor, S.W, Shi, L, Skene, R.J, Aertgeerts, K, Lee, B, Jennings, A, Xu, R, Kassel, D, Webb, D.R, Gwaltney, S.L. | | Deposit date: | 2009-01-27 | | Release date: | 2010-02-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV.
J.Med.Chem., 54, 2011
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3G0B
 | | Crystal structure of dipeptidyl peptidase IV in complex with TAK-322 | | Descriptor: | 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, Z, Wallace, M.B, Feng, J, Stafford, J.A, Kaldor, S.W, Shi, L, Skene, R.J, Aertgeerts, K, Lee, B, Jennings, A, Xu, R, Kassel, D, Webb, D.R, Gwaltney, S.L. | | Deposit date: | 2009-01-27 | | Release date: | 2010-02-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV.
J.Med.Chem., 54, 2011
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8ETR
 | | CryoEM Structure of NLRP3 NACHT domain in complex with G2394 | | Descriptor: | (6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Murray, J.M, Johnson, M.C. | | Deposit date: | 2022-10-17 | | Release date: | 2022-11-02 | | Last modified: | 2022-11-23 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Overcoming Preclinical Safety Obstacles to Discover ( S )- N -((1,2,3,5,6,7-Hexahydro- s -indacen-4-yl)carbamoyl)-6-(methylamino)-6,7-dihydro-5 H -pyrazolo[5,1- b ][1,3]oxazine-3-sulfonamide (GDC-2394): A Potent and Selective NLRP3 Inhibitor.
J.Med.Chem., 65, 2022
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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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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
 | | 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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4G1F
 | | Crystal Structure of human Dipeptidyl Peptidase IV in complex with a pyridopyrimidinedione analogue | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, ... | | Authors: | Skene, R.J, Gwaltney, S.L. | | Deposit date: | 2012-07-10 | | Release date: | 2013-02-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-based design of pyridopyrimidinediones as dipeptidyl peptidase IV inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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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
 | | 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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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
 | | 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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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
 | | 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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