8D73
 
 | | Crystal Structure of EGFR LRTM with compound 7 | | Descriptor: | (3S,4R)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol, Epidermal growth factor receptor, GLYCEROL | | Authors: | Kim, J.L. | | Deposit date: | 2022-06-07 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer.
J.Med.Chem., 65, 2022
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8D76
 | | Crystal Structure of EGFR LRTM with compound 24 | | Descriptor: | (3S,4R)-3-fluoro-1-(4-{[8-{3-[(methanesulfonyl)methyl]azetidin-1-yl}-5-(propan-2-yl)-2,7-naphthyridin-3-yl]amino}pyrimidin-2-yl)-3-methylpiperidin-4-ol, Epidermal growth factor receptor, GLYCEROL | | Authors: | Kim, J.L. | | Deposit date: | 2022-06-07 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer.
J.Med.Chem., 65, 2022
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3EFL
 | | Crystal structure of the VEGFR2 kinase domain in complex with motesanib | | Descriptor: | N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide, Vascular endothelial growth factor receptor 2 | | Authors: | Kim, J.L, Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H. | | Deposit date: | 2008-09-09 | | Release date: | 2009-09-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of Motesanib
To be Published
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1BT7
 | | THE SOLUTION NMR STRUCTURE OF THE N-TERMINAL PROTEASE DOMAIN OF THE HEPATITIS C VIRUS (HCV) NS3-PROTEIN, FROM BK STRAIN, 20 STRUCTURES | | Descriptor: | NS3 SERINE PROTEASE, ZINC ION | | Authors: | Barbato, G, Cicero, D.O, Nardi, M.C, Steinkuhler, C, Cortese, R, De Francesco, R, Bazzo, R. | | Deposit date: | 1998-09-01 | | Release date: | 1999-06-22 | | Last modified: | 2022-02-16 | | Method: | SOLUTION NMR | | Cite: | The solution structure of the N-terminal proteinase domain of the hepatitis C virus (HCV) NS3 protein provides new insights into its activation and catalytic mechanism.
J.Mol.Biol., 289, 1999
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2OSC
 | | Synthesis, Structural Analysis, and SAR Studies of Triazine Derivatives as Potent, Selective Tie-2 Inhibitors | | Descriptor: | Angiopoietin-1 receptor, N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE | | Authors: | Bellon, S.F, Kim, J. | | Deposit date: | 2007-02-05 | | Release date: | 2007-03-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Synthesis, structural analysis, and SAR studies of triazine derivatives as potent, selective Tie-2 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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4FHJ
 | | Crystal Structure of PI3K-gamma in Complex with Imidazopyridine 2 | | Descriptor: | 3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Shaffer, P.L, Tang, J, Yakowec, P. | | Deposit date: | 2012-06-06 | | Release date: | 2012-07-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery and optimization of potent and selective imidazopyridine and imidazopyridazine mTOR inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4FHK
 | | Crystal Structure of PI3K-gamma in Complex with Imidazopyridazine 19e | | Descriptor: | 3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Shaffer, P.L, Tang, J, Yakowec, P. | | Deposit date: | 2012-06-06 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery and optimization of potent and selective imidazopyridine and imidazopyridazine mTOR inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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3BYM
 | | X-ray co-crystal structure aminobenzimidazole triazine 1 bound to Lck | | Descriptor: | N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1H-benzimidazol-2-amine, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION | | Authors: | Huang, X. | | Deposit date: | 2008-01-16 | | Release date: | 2008-09-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of novel 2-amino-6-phenyl-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-ones as potent and orally active inhibitors of lymphocyte specific kinase (Lck): synthesis, SAR, and in vivo anti-inflammatory activity.
J.Med.Chem., 51, 2008
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3BYU
 | | co-crystal structure of Lck and aminopyrimidine reverse amide 23 | | Descriptor: | 2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide, Proto-oncogene tyrosine-protein kinase LCK | | Authors: | Huang, X. | | Deposit date: | 2008-01-16 | | Release date: | 2008-09-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-guided design of aminopyrimidine amides as potent, selective inhibitors of lymphocyte specific kinase: synthesis, structure-activity relationships, and inhibition of in vivo T cell activation.
J.Med.Chem., 51, 2008
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3BYO
 | | X-Ray co-crystal structure of 2-amino-6-phenylpyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one 25 bound to Lck | | Descriptor: | 6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION | | Authors: | Huang, X. | | Deposit date: | 2008-01-16 | | Release date: | 2008-12-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of novel 2-amino-6-phenyl-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-ones as potent and orally active inhibitors of lymphocyte specific kinase (Lck): synthesis, SAR, and in vivo anti-inflammatory activity.
J.Med.Chem., 51, 2008
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3BYS
 | | co-crystal structure of Lck and aminopyrimidine amide 10b | | Descriptor: | 4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide, Proto-oncogene tyrosine-protein kinase LCK | | Authors: | Huang, X. | | Deposit date: | 2008-01-16 | | Release date: | 2008-09-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-guided design of aminopyrimidine amides as potent, selective inhibitors of lymphocyte specific kinase: synthesis, structure-activity relationships, and inhibition of in vivo T cell activation.
J.Med.Chem., 51, 2008
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2OFV
 | | crystal structure of aminoquinazoline 1 bound to Lck | | Descriptor: | 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE, Proto-oncogene tyrosine-protein kinase LCK | | Authors: | Huang, X. | | Deposit date: | 2007-01-04 | | Release date: | 2007-02-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Aminoquinazolines as Potent, Orally Bioavailable Inhibitors of Lck: Synthesis, SAR, and in Vivo Anti-Inflammatory Activity
J.Med.Chem., 49, 2006
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2OG8
 | | crystal structure of aminoquinazoline 36 bound to Lck | | Descriptor: | N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMIDE, Proto-oncogene tyrosine-protein kinase LCK | | Authors: | Huang, X. | | Deposit date: | 2007-01-05 | | Release date: | 2007-02-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of Aminoquinazolines as Potent, Orally Bioavailable Inhibitors of Lck: Synthesis, SAR, and in Vivo Anti-Inflammatory Activity
J.Med.Chem., 49, 2006
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2P4I
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2OO8
 | | Synthesis, Structural Analysis, and SAR Studies of Triazine Derivatives as Potent, Selective Tie-2 Inhibitors | | Descriptor: | Angiopoietin-1 receptor, N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZAMIDE | | Authors: | Bellon, S.F, Kim, J. | | Deposit date: | 2007-01-25 | | Release date: | 2007-03-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Synthesis, structural analysis, and SAR studies of triazine derivatives as potent, selective Tie-2 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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5FD2
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3EFW
 | | Structure of AuroraA with pyridyl-pyrimidine urea inhibitor | | Descriptor: | 1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea, SULFATE ION, Serine/threonine-protein kinase 6 | | Authors: | Bellon, S.F, Cee, V, Hughes, P, Geuns-Meyer, S, Whittington, D. | | Deposit date: | 2008-09-10 | | Release date: | 2008-12-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
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3EWH
 | | Crystal structure of the VEGFR2 kinase domain in complex with a pyridyl-pyrimidine benzimidazole inhibitor | | Descriptor: | 1,2-ETHANEDIOL, N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine, vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H. | | Deposit date: | 2008-10-15 | | Release date: | 2009-08-25 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
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2GVF
 | | HCV NS3-4A protease domain complexed with a macrocyclic ketoamide inhibitor, SCH419021 | | Descriptor: | (6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)AMINO](OXO)ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-DIAZATRICYCLO[14.3.1.1~6,9~]HENICOSA-1(20),16,18-TRIENE-8-CARBOXAMIDE, Polyprotein, ZINC ION, ... | | Authors: | Arasappan, A, Njoroge, F.G, Chen, K.X, Venkatraman, S, Parekh, T.N, Gu, H, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V, Girijavallabhan, V. | | Deposit date: | 2006-05-02 | | Release date: | 2007-01-23 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease.
Bioorg.Med.Chem.Lett., 16, 2006
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2P6B
 | | Crystal Structure of Human Calcineurin in Complex with PVIVIT Peptide | | Descriptor: | CALCIUM ION, Calcineurin subunit B isoform 1, Calmodulin-dependent calcineurin A subunit alpha isoform, ... | | Authors: | Li, H, Zhang, L, Rao, A, Harrison, S.C, Hogan, P.G. | | Deposit date: | 2007-03-16 | | Release date: | 2007-06-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of calcineurin in complex with PVIVIT peptide: Portrait of a low-affinity signalling interaction
J.Mol.Biol., 369, 2007
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1FKJ
 | | ATOMIC STRUCTURE OF FKBP12-FK506, AN IMMUNOPHILIN IMMUNOSUPPRESSANT COMPLEX | | Descriptor: | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, FK506 BINDING PROTEIN | | Authors: | Wilson, K.P, Sintchak, M.D, Thomson, J.A, Navia, M.A. | | Deposit date: | 1995-08-18 | | Release date: | 1995-12-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Comparative X-ray structures of the major binding protein for the immunosuppressant FK506 (tacrolimus) in unliganded form and in complex with FK506 and rapamycin.
Acta Crystallogr.,Sect.D, 51, 1995
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3IDP
 | | B-Raf V600E kinase domain in complex with an aminoisoquinoline inhibitor | | Descriptor: | B-Raf proto-oncogene serine/threonine-protein kinase, N~1~-(4-chlorophenyl)-6-methyl-N~5~-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine | | Authors: | Whittington, D.A, Epstein, L.F. | | Deposit date: | 2009-07-21 | | Release date: | 2009-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Selective inhibitors of the mutant B-raf pathway: discovery of a potent and orally bioavailable aminoisoquinoline.
J.Med.Chem., 52, 2009
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1FKL
 | | ATOMIC STRUCTURE OF FKBP12-RAPAYMYCIN, AN IMMUNOPHILIN-IMMUNOSUPPRESSANT COMPLEX | | Descriptor: | FK506 BINDING PROTEIN, RAPAMYCIN IMMUNOSUPPRESSANT DRUG | | Authors: | Wilson, K.P, Sintchak, M.D, Thomson, J.A, Navia, M.A. | | Deposit date: | 1995-08-18 | | Release date: | 1995-12-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Comparative X-ray structures of the major binding protein for the immunosuppressant FK506 (tacrolimus) in unliganded form and in complex with FK506 and rapamycin.
Acta Crystallogr.,Sect.D, 51, 1995
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1FKK
 | | ATOMIC STRUCTURE OF FKBP12, AN IMMUNOPHILIN BINDING PROTEIN | | Descriptor: | FK506 BINDING PROTEIN, SULFATE ION | | Authors: | Wilson, K.P, Sintchak, M.D, Thomson, J.A, Navia, M.A. | | Deposit date: | 1995-08-18 | | Release date: | 1995-12-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Comparative X-ray structures of the major binding protein for the immunosuppressant FK506 (tacrolimus) in unliganded form and in complex with FK506 and rapamycin.
Acta Crystallogr.,Sect.D, 51, 1995
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3QAQ
 | | Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 1 | | Descriptor: | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, [(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2011-01-11 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of triazine-benzimidazoles as selective inhibitors of mTOR.
Bioorg.Med.Chem.Lett., 21, 2011
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