3RTP
 
 | | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration | | 分子名称: | Mitogen-activated protein kinase 10, N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide | | 著者 | Bowers, S, Truong, A.P, Neitz, R.J, Hom, R.K, Sealy, J.M, Probst, G.D, Quincy, Q, Peterson, B, Chan, W, Galemmo Jr, R.A, Konradi, A.W, Sham, H.L, Pan, H, Lin, M, Yao, N, Artis, D.R, Zhang, H, Chen, L, Dryer, M, Samant, B, Zmolek, W, Wong, K, Lorentzen, C, Goldbach, E, Tonn, G, Quinn, K.P, Sauer, J, Wright, S, Powell, K, Ruslim, L, Ren, Z, Bard, F, Yednock, T.A, Griswold-Prenne, I. | | 登録日 | 2011-05-03 | | 公開日 | 2013-05-08 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration.
Bioorg.Med.Chem.Lett., 21, 2011
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1X81
 | | Farnesyl transferase structure of Jansen compound | | 分子名称: | 6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE, Protein farnesyltransferase beta subunit, Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit, ... | | 著者 | Li, Q, Claiborne, A, Li, T, Hasvold, L, Stoll, V.S, Muchmore, S, Jakob, C.G, Gu, W, Cohen, J, Hutchins, C, Frost, D, Rosenberg, S.H, Sham, H.L. | | 登録日 | 2004-08-16 | | 公開日 | 2004-12-21 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | | 主引用文献 | Design, synthesis, and activity of 4-quinolone and pyridone compounds as nonthiol-containing farnesyltransferase inhibitors.
Bioorg.Med.Chem.Lett., 14, 2004
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1DIF
 | | HIV-1 PROTEASE IN COMPLEX WITH A DIFLUOROKETONE CONTAINING INHIBITOR A79285 | | 分子名称: | BETA-MERCAPTOETHANOL, HIV-1 PROTEASE, N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE | | 著者 | Silva, A.M, Cachau, R.E, Sham, H.L, Erickson, J.W. | | 登録日 | 1995-10-09 | | 公開日 | 1996-03-08 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Inhibition and catalytic mechanism of HIV-1 aspartic protease.
J.Mol.Biol., 255, 1996
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2OQI
 | | Human Dipeptidyl Peptidase IV (DPP4) with Piperidinone-constrained phenethylamine | | 分子名称: | (4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE, Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV) (T-cell activation antigen CD26) (TP103) (Adenosine deaminase complexing protein 2) (ADABP) | | 著者 | Pei, Z, Li, X, von Geldern, T.W, Longenecker, K.L, Pireh, D, Stewart, K.D, Backes, B.J, Lai, C, Lubben, T.H, Ballaron, S.J, Beno, D.W, Kempf-Grote, A.J, Sham, H.L, Trevillyan, J.M. | | 登録日 | 2007-01-31 | | 公開日 | 2007-04-03 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Discovery and Structure-Activity Relationships of Piperidinone- and Piperidine-Constrained Phenethylamines as Novel, Potent, and Selective Dipeptidyl Peptidase IV Inhibitors.
J.Med.Chem., 50, 2007
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3OY1
 | | Highly Selective c-Jun N-Terminal Kinase (JNK) 2 and 3 Inhibitors with In Vitro CNS-like Pharmacokinetic Properties | | 分子名称: | 5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Mitogen-activated protein kinase 10 | | 著者 | Probst, G.D, Bowers, S, Sealy, J.M, Truong, A, Neitz, J, Hom, R.K, Galemmo Jr, R.A, Konradi, A.W, Sham, H.L, Quincy, D, Pan, H, Yao, N. | | 登録日 | 2010-09-22 | | 公開日 | 2011-08-17 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration.
Bioorg.Med.Chem.Lett., 21, 2011
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3PTG
 | | Design and Synthesis of a Novel, Orally Efficacious Tri-substituted Thiophene Based JNK Inhibitor | | 分子名称: | C-Jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 10, N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide | | 著者 | Bowers, S, Truong, A.P, Neitz, J, Neitzel, M, Probst, G.D, Hom, R.K, Konradi, A.W, Sham, H.L, Toth, G, Pan, H, Yao, N, Artis, D.R, Brigham, E.F, Quinn, K.P, Sauer, J, Powell, K, Ruslim, L, Bard, F, Yednock, T.A, Griswold-Prenner, I. | | 登録日 | 2010-12-02 | | 公開日 | 2011-03-02 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.43 Å) | | 主引用文献 | Design and synthesis of a novel, orally active, brain penetrant, tri-substituted thiophene based JNK inhibitor.
Bioorg.Med.Chem.Lett., 21, 2011
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1MUI
 | | Crystal structure of HIV-1 protease complexed with Lopinavir. | | 分子名称: | N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, protease | | 著者 | Stoll, V, Qin, W, Stewart, K.D, Jakob, C, Park, C, Walter, K, Simmer, R.L, Helfrich, R, Bussiere, D, Kao, J, Kempf, D, Sham, H.L, Norbeck, D.W. | | 登録日 | 2002-09-23 | | 公開日 | 2002-10-23 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | X-ray Crystallographic Structure of ABT-378 (Lopinavir) Bound to HIV-1 Protease
BIOORG.MED.CHEM., 10, 2002
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1NI1
 | | Imidazole and cyanophenyl farnesyl transferase inhibitors | | 分子名称: | 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE, ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID, Protein farnesyltransferase alpha subunit, ... | | 著者 | Tong, Y, Lin, N.H, Wang, L, Hasvold, L, Wang, W, Leonard, N, Li, T, Li, Q, Cohen, J, Gu, W.Z, Zhang, H, Stoll, V, Bauch, J, Marsh, K, Rosenberg, S.H, Sham, H.L. | | 登録日 | 2002-12-20 | | 公開日 | 2004-04-06 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery of potent imidazole and cyanophenyl containing farnesyltransferase inhibitors with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 13, 2003
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1NL4
 | | Crystal Structure of Rat Farnesyl Transferase in Complex With A Potent Biphenyl Inhibitor | | 分子名称: | 4-[(3-CYANO-BENZYL)-(3-METHYL-3H-IMIDAZOL-4-YLMETHYL)-AMINO]-2-NAPHTHALEN-1-YL-BENZONITRILE, ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID, Protein farnesyltransferase alpha subunit, ... | | 著者 | Curtin, M.L, Florjancic, A.S, Cohen, J, Gu, W.-J, Frost, D.J, Muchmore, S.W, Sham, H.L. | | 登録日 | 2003-01-06 | | 公開日 | 2003-02-11 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Novel and Selective Imidazole-containing Biphenyl Inhibitors of Protein Farnesyltransferase
BIOORG.MED.CHEM.LETT., 13, 2003
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2AYP
 | | Crystal Structure of CHK1 with an Indol Inhibitor | | 分子名称: | (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE, Serine/threonine-protein kinase Chk1 | | 著者 | Lin, N.-H, Xia, P, Kovar, P, Chen, Z, Zhang, H, Rosenberg, S.H, Sham, H.L. | | 登録日 | 2005-09-07 | | 公開日 | 2006-09-12 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Synthesis and biological evaluation of 3-ethylidene-1,3-dihydro-indol-2-ones as novel checkpoint 1 inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
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2I3Z
 | | rat DPP-IV with xanthine mimetic inhibitor #7 | | 分子名称: | 2-[(3S)-3-AMINOPIPERIDIN-1-YL]-1-(2-CYANOBENZYL)-5-METHYL-4,6-DIOXO-3,4,5,6-TETRAHYDROPYRROLO[3,4-D]IMIDAZOL-1-IUM, Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV) | | 著者 | Kurukulasuriya, R, Rohde, J.J, Szczepankiewicz, B.G, Basha, F, Lai, C, Winn, M, Stewart, K.D, Longenecker, K.L, Lubben, T.W, Ballaron, S.J, Sham, H.L, VonGeldern, T.W. | | 登録日 | 2006-08-21 | | 公開日 | 2006-12-12 | | 最終更新日 | 2018-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Xanthine mimetics as potent dipeptidyl peptidase IV inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
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4I5M
 | | Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain | | 分子名称: | 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK2 | | 著者 | Aubele, D.L, Hom, R.K, Adler, M, Galemmo Jr, R.A, Bowers, S, Truong, A.P, Pan, H, Beroza, P, Neitz, R.J, Yao, N, Lin, M, Tonn, G, Zhang, H, Bova, M.P, Ren, Z, Tam, D, Ruslim, L, Baker, J, Diep, L, Fitzgerald, K, Hoffman, J, Motter, R, Fauss, D, Tanaka, P, Dappen, M, Jagodzinski, J, Chan, W, Konradi, A.W, Latimer, L, Zhu, Y.L, Artis, D.R, Sham, H.L, Anderson, J.P, Bergeron, M. | | 登録日 | 2012-11-28 | | 公開日 | 2013-12-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.801 Å) | | 主引用文献 | Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain.
Chemmedchem, 8, 2013
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4I11
 | | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. | | 分子名称: | Beta-secretase 1, N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine, ZINC ION | | 著者 | Bowers, B, Xu, Y, Yuan, S, Probst, G.D, Hom, R.K, Chan, W, Konradi, A.W, Sham, H.L, Zhu, Y.L, Beroza, P, Pan, H, Brecht, E, Yao, N, Lougheed, J, Artis, D.R, Tam, D, Bova, M. | | 登録日 | 2012-11-19 | | 公開日 | 2013-03-06 | | 最終更新日 | 2013-04-24 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
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1PRO
 | | HIV-1 PROTEASE DIMER COMPLEXED WITH A-98881 | | 分子名称: | (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE, HIV-1 PROTEASE | | 著者 | Park, C.H, Kong, X.P, Dealwis, C.G. | | 登録日 | 1995-07-18 | | 公開日 | 1996-08-17 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | A novel, picomolar inhibitor of human immunodeficiency virus type 1 protease.
J.Med.Chem., 39, 1996
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2YWP
 | | Crystal Structure of CHK1 with a Urea Inhibitor | | 分子名称: | 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA, Serine/threonine-protein kinase Chk1 | | 著者 | Park, C. | | 登録日 | 2007-04-21 | | 公開日 | 2007-05-08 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Synthesis and biological evaluation of 1-(2,4,5-trisubstituted phenyl)-3-(5-cyanopyrazin-2-yl)ureas as potent Chk1 kinase inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
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2NO3
 | | Novel 4-anilinopyrimidines as potent JNK1 Inhibitors | | 分子名称: | 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE, C-JUN-AMINO-TERMINAL KINASE-INTERACTING protein 1, Mitogen-activated protein kinase 8, ... | | 著者 | Abad-Zapatero, C. | | 登録日 | 2006-10-24 | | 公開日 | 2007-04-17 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Discovery of a new class of 4-anilinopyrimidines as potent c-Jun N-terminal kinase inhibitors: Synthesis and SAR studies.
Bioorg.Med.Chem.Lett., 17, 2007
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2H96
 | | Discovery of Potent, Highly Selective, and Orally Bioavailable Pyridine Carboxamide C-jun NH2-terminal Kinase Inhibitors | | 分子名称: | 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE, C-jun-amino-terminal kinase-interacting protein 1, GLYCEROL, ... | | 著者 | Abad-Zapatero, C. | | 登録日 | 2006-06-09 | | 公開日 | 2006-07-25 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Discovery of potent, highly selective, and orally bioavailable pyridine carboxamide c-Jun NH2-terminal kinase inhibitors.
J.Med.Chem., 49, 2006
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3OXI
 | | Design and Synthesis of Disubstituted Thiophene and Thiazole Based Inhibitors of JNK for the Treatment of Neurodegenerative Diseases | | 分子名称: | Mitogen-activated protein kinase 10, Mitogen-activated protein kinase 8 interacting protein 1, methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate | | 著者 | Hom, R.K, Bowers, S, Sealy, J, Truong, A, Probst, G.D, Neitzel, M, Neitz, J, Fang, L, Brogley, L, Wu, J, Konradi, A.W, Sham, H, Toth, G, Pan, H, Yao, N, Artis, D.R. | | 登録日 | 2010-09-21 | | 公開日 | 2011-05-04 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK.
Bioorg.Med.Chem.Lett., 20, 2010
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2A4F
 | | Synthesis and Activity of N-Axyl Azacyclic Urea HIV-1 Protease Inhibitors with High Potency Against Multiple Drug Resistant Viral Strains. | | 分子名称: | (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE, Pol polyprotein | | 著者 | Zhao, C, Sham, H, Sun, M, Lin, S, Stoll, V, Stewart, K.D, Mo, H, Vasavanonda, S, Saldivar, A, McDonald, E. | | 登録日 | 2005-06-28 | | 公開日 | 2005-09-20 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Synthesis and activity of N-acyl azacyclic urea HIV-1 protease inhibitors with high potency against multiple drug resistant viral strains
Bioorg.Med.Chem.Lett., 15, 2005
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2GMX
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2OAG
 | | Crystal structure of human dipeptidyl peptidase IV (DPPIV) with pyrrolidine-constrained phenethylamine 29g | | 分子名称: | (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE, Dipeptidyl peptidase 4 | | 著者 | Backes, B.J, Longenecker, K.L, Hamilton, G.L, Stewart, K.D, Lai, C, Kopecka, H. | | 登録日 | 2006-12-15 | | 公開日 | 2007-09-11 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Pyrrolidine-constrained phenethylamines: The design of potent, selective, and pharmacologically efficacious dipeptidyl peptidase IV (DPP4) inhibitors from a lead-like screening hit.
Bioorg.Med.Chem.Lett., 17, 2007
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2OAE
 | | Crystal structure of rat dipeptidyl peptidase (DPPIV) with thiazole-based peptide mimetic #31 | | 分子名称: | Dipeptidyl peptidase 4, N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN-3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE, SULFATE ION | | 著者 | Longenecker, K.L, Shuai, Q, Patel, J, Wiedeman, P. | | 登録日 | 2006-12-15 | | 公開日 | 2007-02-27 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Pyrrolidine-constrained phenethylamines: The design of potent, selective, and pharmacologically efficacious dipeptidyl peptidase IV (DPP4) inhibitors from a lead-like screening hit.
Bioorg.Med.Chem.Lett., 17, 2007
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2OQV
 | | Human Dipeptidyl Peptidase IV (DPP4) with piperidine-constrained phenethylamine | | 分子名称: | (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE, Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV) | | 著者 | Pei, Z, Li, X, von Geldern, T.W, Longenecker, K.L, Pireh, D, Stewart, K.D. | | 登録日 | 2007-02-01 | | 公開日 | 2007-04-24 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Discovery and Structure-Activity Relationships of Piperidinone- and Piperidine-Constrained Phenethylamines as Novel, Potent, and Selective Dipeptidyl Peptidase IV Inhibitors.
J.Med.Chem., 50, 2007
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3N4L
 | | BACE-1 in complex with ELN380842 | | 分子名称: | Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide | | 著者 | Yao, N.H. | | 登録日 | 2010-05-21 | | 公開日 | 2010-11-24 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents.
Bioorg.Med.Chem.Lett., 20, 2010
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3NSH
 | | BACE-1 in complex with ELN475957 | | 分子名称: | Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide | | 著者 | Probst, G.D, Bowers, S, Sealy, J.M, Brecht, E, Yao, N. | | 登録日 | 2010-07-01 | | 公開日 | 2010-09-22 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region.
Bioorg.Med.Chem.Lett., 20, 2010
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