Author results

1DIF
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HIV-1 PROTEASE IN COMPLEX WITH A DIFLUOROKETONE CONTAINING INHIBITOR A79285
Descriptor:HIV-1 PROTEASE, BETA-MERCAPTOETHANOL, 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
Authors:Silva, A.M., Cachau, R.E., Sham, H.L., Erickson, J.W.
Deposit date:1995-10-09
Release date:1996-03-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Inhibition and catalytic mechanism of HIV-1 aspartic protease.
J.Mol.Biol., 255, 1996
1MUI
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CRYSTAL STRUCTURE OF HIV-1 PROTEASE COMPLEXED WITH LOPINAVIR.
Descriptor:protease, 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
Authors: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.
Deposit date:2002-09-23
Release date:2002-10-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:X-ray Crystallographic Structure of ABT-378 (Lopinavir) Bound to HIV-1 Protease
BIOORG.MED.CHEM., 10, 2002
1NI1
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IMIDAZOLE AND CYANOPHENYL FARNESYL TRANSFERASE INHIBITORS
Descriptor:Protein farnesyltransferase alpha subunit, Protein farnesyltransferase beta subunit, ZINC ION, ...
Authors: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.
Deposit date:2002-12-20
Release date:2004-04-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of potent imidazole and cyanophenyl containing farnesyltransferase inhibitors with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 13, 2003
1NL4
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CRYSTAL STRUCTURE OF RAT FARNESYL TRANSFERASE IN COMPLEX WITH A POTENT BIPHENYL INHIBITOR
Descriptor:Protein farnesyltransferase alpha subunit, Protein farnesyltransferase beta subunit, ZINC ION, ...
Authors:Curtin, M.L., Florjancic, A.S., Cohen, J., Gu, W.-J., Frost, D.J., Muchmore, S.W., Sham, H.L.
Deposit date:2003-01-06
Release date:2003-02-11
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Novel and Selective Imidazole-containing Biphenyl Inhibitors of Protein Farnesyltransferase
BIOORG.MED.CHEM.LETT., 13, 2003
1X81
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FARNESYL TRANSFERASE STRUCTURE OF JANSEN COMPOUND
Descriptor:Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit, Protein farnesyltransferase beta subunit, ZINC ION, ...
Authors: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.
Deposit date:2004-08-16
Release date:2004-12-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Design, synthesis, and activity of 4-quinolone and pyridone compounds as nonthiol-containing farnesyltransferase inhibitors.
Bioorg.Med.Chem.Lett., 14, 2004
2AYP
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CRYSTAL STRUCTURE OF CHK1 WITH AN INDOL INHIBITOR
Descriptor:Serine/threonine-protein kinase Chk1, (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE
Authors:Lin, N.-H., Xia, P., Kovar, P., Chen, Z., Zhang, H., Rosenberg, S.H., Sham, H.L.
Deposit date:2005-09-07
Release date:2006-09-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Synthesis and biological evaluation of 3-ethylidene-1,3-dihydro-indol-2-ones as novel checkpoint 1 inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
2I3Z
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RAT DPP-IV WITH XANTHINE MIMETIC INHIBITOR #7
Descriptor:Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV), 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
Authors: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.
Deposit date:2006-08-21
Release date:2006-12-12
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Xanthine mimetics as potent dipeptidyl peptidase IV inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
2OQI
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HUMAN DIPEPTIDYL PEPTIDASE IV (DPP4) WITH PIPERIDINONE-CONSTRAINED PHENETHYLAMINE
Descriptor:Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV) (T-cell activation antigen CD26) (TP103) (Adenosine deaminase complexing protein 2) (ADABP), (4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE
Authors: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.
Deposit date:2007-01-31
Release date:2007-04-03
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite: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
3OY1
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HIGHLY SELECTIVE C-JUN N-TERMINAL KINASE (JNK) 2 AND 3 INHIBITORS WITH IN VITRO CNS-LIKE PHARMACOKINETIC PROPERTIES
Descriptor:Mitogen-activated protein kinase 10, 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
Authors: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.
Deposit date:2010-09-22
Release date:2011-08-17
Method:X-RAY DIFFRACTION (1.7 Å)
Cite: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
3PTG
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DESIGN AND SYNTHESIS OF A NOVEL, ORALLY EFFICACIOUS TRI-SUBSTITUTED THIOPHENE BASED JNK INHIBITOR
Descriptor:Mitogen-activated protein kinase 10, C-Jun-amino-terminal kinase-interacting protein 1, N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
Authors: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.
Deposit date:2010-12-02
Release date:2011-03-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Design and synthesis of a novel, orally active, brain penetrant, tri-substituted thiophene based JNK inhibitor.
Bioorg.Med.Chem.Lett., 21, 2011
3RTP
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DESIGN AND SYNTHESIS OF BRAIN PENETRANT SELECTIVE JNK INHIBITORS WITH IMPROVED PHARMACOKINETIC PROPERTIES FOR THE PREVENTION OF NEURODEGENERATION
Descriptor: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
Authors: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.
Deposit date:2011-05-03
Release date:2013-05-08
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration.
Bioorg.Med.Chem.Lett., 21, 2011
4I11
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STRUCTURE-BASED DESIGN OF NOVEL DIHYDROISOQUINOLINE BACE-1 INHIBITORS THAT DO NOT ENGAGE THE CATALYTIC ASPARTATES.
Descriptor:Beta-secretase 1, ZINC ION, N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine
Authors: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.
Deposit date:2012-11-19
Release date:2013-03-06
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
4I5M
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SELECTIVE & BRAIN-PERMEABLE POLO-LIKE KINASE-2 (PLK-2) INHIBITORS THAT REDUCE -SYNUCLEIN PHOSPHORYLATION IN RAT BRAIN
Descriptor:Serine/threonine-protein kinase PLK2, 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
Authors: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.
Deposit date:2012-11-28
Release date:2013-12-25
Last modified:2014-10-08
Method:X-RAY DIFFRACTION (1.801 Å)
Cite:Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain.
Chemmedchem, 8, 2013
1PRO
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HIV-1 PROTEASE DIMER COMPLEXED WITH A-98881
Descriptor:HIV-1 PROTEASE, (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE
Authors:Park, C.H., Kong, X.P., Dealwis, C.G.
Deposit date:1995-07-18
Release date:1996-08-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A novel, picomolar inhibitor of human immunodeficiency virus type 1 protease.
J.Med.Chem., 39, 1996
2H96
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DISCOVERY OF POTENT, HIGHLY SELECTIVE, AND ORALLY BIOAVAILABLE PYRIDINE CARBOXAMIDE C-JUN NH2-TERMINAL KINASE INHIBITORS
Descriptor:Mitogen-activated protein kinase 8, C-jun-amino-terminal kinase-interacting protein 1, SULFATE ION, ...
Authors:Abad-Zapatero, C.
Deposit date:2006-06-09
Release date:2006-07-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery of potent, highly selective, and orally bioavailable pyridine carboxamide c-Jun NH2-terminal kinase inhibitors.
J.Med.Chem., 49, 2006
2GMX
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SELECTIVE AMINOPYRIDINE-BASED C-JUN N-TERMINAL KINASE INHIBITORS WITH CELLULAR ACTIVITY
Descriptor:Mitogen-activated protein kinase 8, C-jun-amino-terminal kinase-interacting protein 1, SULFATE ION, ...
Authors:Abad-Zapatero, C.
Deposit date:2006-04-07
Release date:2006-06-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Aminopyridine-Based c-Jun N-Terminal Kinase Inhibitors with Cellular Activity and Minimal Cross-Kinase Activity.
J.Med.Chem., 49, 2006
2NO3
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NOVEL 4-ANILINOPYRIMIDINES AS POTENT JNK1 INHIBITORS
Descriptor:Mitogen-activated protein kinase 8, C-JUN-AMINO-TERMINAL KINASE-INTERACTING protein 1, SULFATE ION, ...
Authors:Abad-Zapatero, C.
Deposit date:2006-10-24
Release date:2007-04-17
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (3.2 Å)
Cite: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
2A4F
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SYNTHESIS AND ACTIVITY OF N-AXYL AZACYCLIC UREA HIV-1 PROTEASE INHIBITORS WITH HIGH POTENCY AGAINST MULTIPLE DRUG RESISTANT VIRAL STRAINS.
Descriptor:Pol polyprotein, (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE
Authors:Zhao, C., Sham, H., Sun, M., Lin, S., Stoll, V., Stewart, K.D., Mo, H., Vasavanonda, S., Saldivar, A., McDonald, E.
Deposit date:2005-06-28
Release date:2005-09-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite: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
3OXI
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DESIGN AND SYNTHESIS OF DISUBSTITUTED THIOPHENE AND THIAZOLE BASED INHIBITORS OF JNK FOR THE TREATMENT OF NEURODEGENERATIVE DISEASES
Descriptor:Mitogen-activated protein kinase 10, Mitogen-activated protein kinase 8 interacting protein 1, methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
Authors: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.
Deposit date:2010-09-21
Release date:2011-05-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK.
Bioorg.Med.Chem.Lett., 20, 2010
1N94
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ARYL TETRAHYDROPYRIDINE INHBITORS OF FARNESYLTRANSFERASE: GLYCINE, PHENYLALANINE AND HISTIDINE DERIVATES
Descriptor:Protein farnesyltransferase alpha subunit, Protein farnesyltransferase beta subunit, ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID, ...
Authors:Gwaltney II, S.L., O'Connor, S.J., Nelson, L.T., Sullivan, G.M., Imade, H., Wang, W., Hasvold, L., Li, Q., Cohen, J., Gu, W.Z.
Deposit date:2002-11-22
Release date:2003-01-07
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Aryl tetrahydropyridine inhibitors of farnesyltransferase: glycine, phenylalanine and histidine derivatives.
Bioorg.Med.Chem.Lett., 13, 2003
1N95
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ARYL TETRAHYDROPHYRIDINE INHBITORS OF FARNESYLTRANFERASE: GLYCINE, PHENYLALANINE AND HISTIDINE DERIVATIVES
Descriptor:Protein farnesyltransferase alpha subunit, Protein farnesyltransferase beta subunit, ZINC ION, ...
Authors:Gwaltney II, S.L., O'Conner, S.J., Nelson, L.T., Sullivan, G.M., Imade, H., Wang, W., Hasvold, L., Li, Q., Cohen, J., Gu, W.Z.
Deposit date:2002-11-22
Release date:2003-01-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Aryl tetrahydropyridine inhibitors of farnesyltransferase: glycine, phenylalanine and histidine derivatives.
Bioorg.Med.Chem.Lett., 13, 2003
1N9A
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FARNESYLTRANSFERASE COMPLEX WITH TETRAHYDROPYRIDINE INHIBITORS
Descriptor:Protein farnesyltransferase alpha subunit, Protein farnesyltransferase beta subunit, ZINC ION, ...
Authors:Gwaltney II, S.L., O'Conner, S.J., Nelson, L.T., Sullivan, G.M., Imade, H., Wang, W., Hasvold, L., Li, Q., Cohen, J., Gu, W.Z.
Deposit date:2002-11-22
Release date:2003-01-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Aryl tetrahydropyridine inhibitors of farnesyltransferase: bioavailable analogues with improved cellular potency.
Bioorg.Med.Chem.Lett., 13, 2003
2E9N
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STRUCTURE OF H-CHK1 COMPLEXED WITH A767085
Descriptor:Serine/threonine-protein kinase Chk1, 3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL)-1,4-DIHYDROINDENO[1,2-C]PYRAZOLE-6-CARBOXAMIDE
Authors:Park, C.
Deposit date:2007-01-26
Release date:2008-01-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of potent and selective checkpoint kinase 1 inhibitors.
Bioorg.Med.Chem., 15, 2007
2E9O
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STRUCTURE OF H-CHK1 COMPLEXED WITH AA582939
Descriptor:Serine/threonine-protein kinase Chk1, 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID
Authors:Park, C.
Deposit date:2007-01-26
Release date:2008-01-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of potent and selective checkpoint kinase 1 inhibitors.
Bioorg.Med.Chem., 15, 2007
2E9P
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STRUCTURE OF H-CHK1 COMPLEXED WITH A771129
Descriptor:Serine/threonine-protein kinase Chk1, 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA
Authors:Park, C.
Deposit date:2007-01-26
Release date:2008-01-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-Based Design, Synthesis and Biological Evaluation of Potent and Selective Macrocyclic Chk1 Inhibitors
To be Published
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