Author results

6DCG
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DISCOVERY OF MK-8353: AN ORALLY BIOAVAILABLE DUAL MECHANISM ERK INHIBITOR FOR ONCOLOGY
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide
Authors:Boga, S.B., Deng, Y., Zhu, L., Nan, Y., Cooper, A., Shipps Jr., G.W., Doll, R., Shih, N., Zhu, H., Sun, R., Wang, T., Paliwal, S., Tsui, H., Gao, X., Yao, X., Desai, J., Wang, J., Alhassan, A.B., Kelly, J., Patel, M., Muppalla, K., Gudipati, S., Zhang, L., Buevich, A., Hesk, D., Carr, D., Dayananth, P., Mei, H., Cox, K., Sherborne, B., Hruza, A.W., Xiao, L., Jin, W., Long, B., Liu, G., Taylor, S.A., Kirschmeier, P., Windsor, W.T., Bishop, R., Samatar, A.A.
Deposit date:2018-05-06
Release date:2018-08-08
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology.
ACS Med Chem Lett, 9, 2018
6CPW
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DISCOVERY OF 3(S)-THIOMETHYL PYRROLIDINE ERK INHIBITORS FOR ONCOLOGY
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide
Authors:Hruza, A., Hruza, A.
Deposit date:2018-03-14
Release date:2018-05-23
Last modified:2018-05-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology.
Bioorg. Med. Chem. Lett., 28, 2018
4H1E
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STRUCTURE OF BACE-1 BOUND TO (7AR)-6-BENZOYL-7A-(4-(3-CYANOPHENYL)THIOPHEN-2-YL)-3-METHYL-4-OXOHEXAHYDRO-1H-PYRROLO[3,4-D]PYRIMIDIN-2(3H)-IMINIUM
Descriptor:Beta-secretase 1, 3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
Authors:Orth, P.
Deposit date:2012-09-10
Release date:2012-10-17
Last modified:2012-11-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
4H3F
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STRUCTURE OF BACE BOUND TO 3-(5-((7AR)-2-IMINO-6-(6-METHOXYPYRIDIN-2-YL)-3-METHYL-4-OXOOCTAHYDRO-1H-PYRROLO[3,4-D]PYRIMIDIN-7A-YL)THIOPHEN-3-YL)BENZONITRILE
Descriptor:Beta-secretase 1, L(+)-TARTARIC ACID, 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
Authors:Strickland, C., Mandal, M.
Deposit date:2012-09-13
Release date:2012-11-07
Last modified:2012-11-21
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
4H3G
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STRUCTURE OF BACE BOUND TO 2-((7AR)-7A-(4-(3-CYANOPHENYL)THIOPHEN-2-YL)-2-IMINO-3-METHYL-4-OXOHEXAHYDRO-1H-PYRROLO[3,4-D]PYRIMIDIN-6(2H)-YL)NICOTINONITRILE
Descriptor:Beta-secretase 1, L(+)-TARTARIC ACID, 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile
Authors:Strickland, C., Mandal, M.
Deposit date:2012-09-13
Release date:2012-11-07
Last modified:2012-11-21
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
4H3I
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STRUCTURE OF BACE BOUND TO 3-(5-((7AR)-2-IMINO-6-(3-METHOXYPYRIDIN-2-YL)-3-METHYL-4-OXOOCTAHYDRO-1H-PYRROLO[3,4-D]PYRIMIDIN-7A-YL)THIOPHEN-3-YL)BENZONITRILE
Descriptor:Beta-secretase 1, L(+)-TARTARIC ACID, 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
Authors:Strickland, C., Mandal, M.
Deposit date:2012-09-13
Release date:2012-11-07
Last modified:2012-11-21
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
4H3J
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STRUCTURE OF BACE BOUND TO 2-FLUORO-5-(5-(2-IMINO-3-METHYL-4-OXO-6-PHENYLOCTAHYDRO-1H-PYRROLO[3,4-D]PYRIMIDIN-7A-YL)THIOPHEN-2-YL)BENZONITRILE
Descriptor:Beta-secretase 1, L(+)-TARTARIC ACID, 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile
Authors:Strickland, C., Mandal, M.
Deposit date:2012-09-13
Release date:2012-10-17
Last modified:2012-11-21
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
4HA5
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STRUCTURE OF BACE BOUND TO (S)-3-(5-(2-IMINO-1,4-DIMETHYL-6-OXOHEXAHYDROPYRIMIDIN-4-YL)THIOPHEN-3-YL)BENZONITRILE
Descriptor:Beta-secretase 1, L(+)-TARTARIC ACID, 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile
Authors:Strickland, C., Mandal, M.
Deposit date:2012-09-25
Release date:2012-10-17
Last modified:2012-11-21
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
5HD0
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BACE-1 IN COMPLEX WITH (7AR)-7A-(4-(3-CYANOPHENYL)THIOPHEN-2-YL)-6-(5-FLUOROPYRIMIDIN-2-YL)-3-METHYL-4-OXOOCTAHYDRO-2H-PYRROLO[3,4-D]PYRIMIDIN-2-IMINIUM
Descriptor:Beta-secretase 1, L(+)-TARTARIC ACID, 3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
Authors:Orth, P.
Deposit date:2016-01-04
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HDU
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BACE-1 INCOMPLEX WITH (7AR)-7A-(4-(3-CYANOPHENYL)THIOPHEN-2-YL)-6-(5-FLUORO-4-METHOXYPYRIMIDIN-2-YL)-3-METHYL-4-OXOOCTAHYDRO-2H-PYRROLO[3,4-D]PYRIMIDIN-2-IMINIUM
Descriptor:Beta-secretase 1, L(+)-TARTARIC ACID, 3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HDV
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BACE-1 INCOMPLEX WITH (7AR)-7A-(5-CYANOTHIOPHEN-2-YL)-6-(5-FLUORO-4-METHOXY-6-METHYLPYRIMIDIN-2-YL)-3-METHYL-4-OXOOCTAHYDRO-2H-PYRROLO[3,4-D]PYRIMIDIN-2-IMINIUM
Descriptor:Beta-secretase 1, 5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile, L(+)-TARTARIC ACID
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HDX
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BACE-1 IN COMPLEX WITH (7AR)-7A-(5-CYANOTHIOPHEN-2-YL)-6-(4-ETHOXY-5-FLUORO-6-METHYLPYRIMIDIN-2-YL)-3-METHYL-4-OXOOCTAHYDRO-2H-PYRROLO[3,4-D]PYRIMIDIN-2-IMINIUM
Descriptor:Beta-secretase 1, 5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.602 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HDZ
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BACE-1 IN COMPLEX WITH (7AR)-7A-(5-CYANOTHIOPHEN-2-YL)-6-(5-FLUORO-4-METHYL-6-(METHYLTHIO)PYRIMIDIN-2-YL)-3-METHYL-4-OXOOCTAHYDRO-2H-PYRROLO[3,4-D]PYRIMIDIN-2-IMINIUM
Descriptor:Beta-secretase 1, 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HE4
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BACE-1 IN COMPLEX WITH (4AR,7AS)-7A-(2,6-DIFLUOROPHENYL)-6-(5-FLUORO-4-METHOXY-6-METHYLPYRIMIDIN-2-YL)-3-METHYL-4-OXOOCTAHYDRO-2H-PYRROLO[3,4-D]PYRIMIDIN-2-IMINIUM
Descriptor:Beta-secretase 1, (2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, L(+)-TARTARIC ACID
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HE5
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BACE-1 IN COMPLEX WITH (7AR)-7A-(5-CYANOTHIOPHEN-2-YL)-6-(5-FLUORO-4-METHYL-6-(METHYLAMINO)PYRIMIDIN-2-YL)-3-METHYL-4-OXOOCTAHYDRO-2H-PYRROLO[3,4-D]PYRIMIDIN-2-IMINIUM
Descriptor:Beta-secretase 1, L(+)-TARTARIC ACID, 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HE7
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BACE-1 IN COMPLEX WITH (4AR,7AS)-7A-(2,4-DIFLUOROPHENYL)-6-(5-FLUORO-4-METHOXY-6-METHYLPYRIMIDIN-2-YL)-2-IMINO-3-METHYLOCTAHYDRO-4H-PYRROLO[3,4-D]PYRIMIDIN-4-ONE
Descriptor:Beta-secretase 1, (2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
2F9V
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HCV NS3 PROTEASE DOMAIN WITH NS4A PEPTIDE AND A KETOAMIDE INHIBITOR WITH P1 AND P2 CYCLOPROPYLALANNINES
Descriptor:NS3 protease/helicase, polyprotein, ZINC ION, ...
Authors:Bogen, S.L., Ruan, S., Liu, R., Agrawal, S., Pichardo, J., Prongay, A., Baroudy, B., Saksena, A., Girijavallabhan, V., Njoroge, F.G.
Deposit date:2005-12-06
Release date:2007-01-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Depeptidization efforts on P3-P2 a-ketoamide inhibitors of HCV NS3-4A serine protease: Effect on HCV replicon activity.
Bioorg.Med.Chem.Lett., 16, 2006
2F9U
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HCV NS3 PROTEASE DOMAIN WITH NS4A PEPTIDE AND A KETOAMIDE INHIBITOR WITH A P2 NORBORANE
Descriptor:NS3 protease/helicase', polyprotein, ZINC ION, ...
Authors:Venkatraman, S., Njoroge, F.G., Wu, W., Girijavallabhan, V., Prongay, A.J., Butkiewicz, N., Pichardo, J.
Deposit date:2005-12-06
Release date:2006-06-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Novel Inhibitors of Hepatitis C NS3-NS4A Serine Protease Derived from 2-Aza-bicyclo[2.2.1]heptane-3-carboxylic acid.
Bioorg.Med.Chem.Lett., 16, 2006