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5A8Z
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CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE IN COMPLEX WITH A DIHYDROPYRIMIDONE INHIBITOR
Descriptor:Neutrophil elastase, N-ACETYL-D-GLUCOSAMINE, ALPHA-L-FUCOSE, ...
Authors:von Nussbaum, F., Li, V.M., Meibom, D., Anlauf, S., Bechem, M., Delbeck, M., Gerisch, M., Harrenga, A., Karthaus, D., Lang, D., Lustig, K., Mittendorf, J., Schaefer, M., Schaefer, S., Schamberger, J.
Deposit date:2015-07-17
Release date:2016-08-03
Last modified:2018-12-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine BAY-8040 in a Pulmonary Arterial Hypertension Rat Model.
ChemMedChem, 11, 2016
6F7B
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CRYSTAL STRUCTURE OF THE HUMAN BUB1 KINASE DOMAIN IN COMPLEX WITH BAY 1816032
Descriptor:Mitotic checkpoint serine/threonine-protein kinase BUB1, 2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol, MAGNESIUM ION
Authors:Holton, S.J., Siemeister, G., Mengel, A., Bone, W., Schroeder, J., Zitzmann-Kolbe, S., Briem, H., Fernandez-Montalvan, A., Prechtl, S., Moenning, U., von Ahsen, O., Johanssen, J., Cleve, A., Puetter, V., Hitchcock, M., von Nussbaum, F., Brands, M., Mumberg, D., Ziegelbauer, K.
Deposit date:2017-12-08
Release date:2018-12-19
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of the human Bub1 kinase domain in complex with BAY 1816032
To be published
5OVE
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RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH SMALL MOLECULE INHIBITOR COMPOUND 1
Descriptor:Son of sevenless homolog 1, 1,2-ETHANEDIOL, 6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine
Authors:Hillig, R.C., Sautier, B., Schroeder, J., Moosmayer, D., Hilpmann, A., Stegmann, C.M., Briem, H., Boemer, U., Weiske, J., Badock, V., Petersen, K., Kahmann, J., Wegener, D., Bohnke, N., Eis, K., Graham, K., Wortmann, L., von Nussbaum, F., Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVF
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RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH SMALL MOLECULE INHIBITOR COMPOUND 17
Descriptor:Son of sevenless homolog 1, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine, 1,2-ETHANEDIOL
Authors:Hillig, R.C., Sautier, B., Schroeder, J., Moosmayer, D., Hilpmann, A., Stegmann, C.M., Briem, H., Boemer, U., Weiske, J., Badock, V., Petersen, K., Kahmann, J., Wegener, D., Bohnke, N., Eis, K., Graham, K., Wortmann, L., von Nussbaum, F., Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVG
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RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH SMALL MOLECULE INHIBITOR COMPOUND 18
Descriptor:Son of sevenless homolog 1, ~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine, 1,2-ETHANEDIOL
Authors:Hillig, R.C., Sautier, B., Schroeder, J., Moosmayer, D., Hilpmann, A., Stegmann, C.M., Briem, H., Boemer, U., Weiske, J., Badock, V., Petersen, K., Kahmann, J., Wegener, D., Bohnke, N., Eis, K., Graham, K., Wortmann, L., von Nussbaum, F., Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVH
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RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH SMALL MOLECULE INHIBITOR COMPOUND 21
Descriptor:Son of sevenless homolog 1, [2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol, 1,2-ETHANEDIOL
Authors:Hillig, R.C., Sautier, B., Schroeder, J., Moosmayer, D., Hilpmann, A., Stegmann, C.M., Briem, H., Boemer, U., Weiske, J., Badock, V., Petersen, K., Kahmann, J., Wegener, D., Bohnke, N., Eis, K., Graham, K., Wortmann, L., von Nussbaum, F., Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVI
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RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH SMALL MOLECULE INHIBITOR BAY-293 (COMPOUND 23)
Descriptor:Son of sevenless homolog 1, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine, 1,2-ETHANEDIOL
Authors:Hillig, R.C., Sautier, B., Schroeder, J., Moosmayer, D., Hilpmann, A., Stegmann, C.M., Briem, H., Boemer, U., Weiske, J., Badock, V., Petersen, K., Kahmann, J., Wegener, D., Bohnke, N., Eis, K., Graham, K., Wortmann, L., von Nussbaum, F., Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5A09
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CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE IN COMPLEX WITH A DIHYDROPYRIMIDONE INHIBITOR
Descriptor:NEUTROPHIL ELASTASE, N-ACETYL-D-GLUCOSAMINE, ALPHA-L-FUCOSE, ...
Authors:vonNussbaum, F., Li, V.M.-J., Allerheiligen, S., Anlauf, S., Baerfacker, L., Bechem, M., Delbeck, M., Fitzgerald, M.F., Gerisch, M., Gielen-Haertwig, H., Haning, H., Karthaus, D., Lang, D., Lustig, K., Meibom, D., Mittendorf, J., Rosentreter, U., Schaefer, M., Schaefer, S., Schamberger, J., Telan, L.A., Tersteegen, A.
Deposit date:2015-04-17
Release date:2015-08-19
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
5A0A
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CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE IN COMPLEX WITH A DIHYDROPYRIMIDONE INHIBITOR
Descriptor:NEUTROPHIL ELASTASE, 5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile, N-ACETYL-D-GLUCOSAMINE, ...
Authors:vonNussbaum, F., Li, V.M.-J., Allerheiligen, S., Anlauf, S., Baerfacker, L., Bechem, M., Delbeck, M., Fitzgerald, M.F., Gerisch, M., Gielen-Haertwig, H., Haning, H., Karthaus, D., Lang, D., Lustig, K., Meibom, D., Mittendorf, J., Rosentreter, U., Schaefer, M., Schaefer, S., Schamberger, J., Telan, L.A., Tersteegen, A.
Deposit date:2015-04-17
Release date:2015-08-19
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
5A0B
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CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE IN COMPLEX WITH A DIHYDROPYRIMIDONE INHIBITOR
Descriptor:NEUTROPHIL ELASTASE, N-ACETYL-D-GLUCOSAMINE, ALPHA-L-FUCOSE, ...
Authors:vonNussbaum, F., Li, V.M.-J., Allerheiligen, S., Anlauf, S., Baerfacker, L., Bechem, M., Delbeck, M., Fitzgerald, M.F., Gerisch, M., Gielen-Haertwig, H., Haning, H., Karthaus, D., Lang, D., Lustig, K., Meibom, D., Mittendorf, J., Rosentreter, U., Schaefer, M., Schaefer, S., Schamberger, J., Telan, L.A., Tersteegen, A.
Deposit date:2015-04-17
Release date:2015-08-19
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
5A0C
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CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE IN COMPLEX WITH A DIHYDROPYRIMIDONE INHIBITOR
Descriptor:NEUTROPHIL ELASTASE, N-ACETYL-D-GLUCOSAMINE, ALPHA-L-FUCOSE, ...
Authors:vonNussbaum, F., Li, V.M.-J., Allerheiligen, S., Anlauf, S., Baerfacker, L., Bechem, M., Delbeck, M., Fitzgerald, M.F., Gerisch, M., Gielen-Haertwig, H., Haning, H., Karthaus, D., Lang, D., Lustig, K., Meibom, D., Mittendorf, J., Rosentreter, U., Schaefer, M., Schaefer, S., Schamberger, J., Telan, L.A., Tersteegen, A.
Deposit date:2015-04-17
Release date:2015-08-19
Last modified:2019-01-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
5A8X
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CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE IN COMPLEX WITH A DIHYDROPYRIMIDONE INHIBITOR
Descriptor:Neutrophil elastase, N-ACETYL-D-GLUCOSAMINE, ALPHA-L-FUCOSE, ...
Authors:vonNussbaum, F., Li, V.M., Meibom, D., Anlauf, S., Bechem, M., Delbeck, M., Gerisch, M., Harrenga, A., Karthaus, D., Lang, D., Lustig, K., Mittendorf, J., Schaefer, M., Schaefer, S., Schamberger, J.
Deposit date:2015-07-17
Release date:2016-08-03
Last modified:2018-12-12
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine BAY-8040 in a Pulmonary Arterial Hypertension Rat Model.
ChemMedChem, 11, 2016
5A8Y
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CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE IN COMPLEX WITH A DIHYDROPYRIMIDONE INHIBITOR
Descriptor:NEUTROPHIL ELASTASE, N-ACETYL-D-GLUCOSAMINE, ALPHA-L-FUCOSE, ...
Authors:vonNussbaum, F., Li, V.M., Meibom, D., Anlauf, S., Bechem, M., Delbeck, M., Gerisch, M., Harrenga, A., Karthaus, D., Lang, D., Lustig, K., Mittendorf, J., Schaefer, M., Schaefer, S., Schamberger, J.
Deposit date:2015-07-17
Release date:2016-08-03
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: In Vivo Efficacy of the Polar Pyrimidopyridazine Bay-8040 in a Pulmonary Arterial Hypertension Rat Model.
Chemmedchem, 11, 2016
5ABW
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NEUTROPHIL ELASTASE INHIBITORS FOR THE TREATMENT OF (CARDIO)PULMONARY DISEASES
Descriptor:NEUTROPHIL ELASTASE, 1-(3-CHLOROPHENYL)-5-(3,5-DIMETHYLISOXAZOL-4-YL)-6-METHYL-N-[4-(METHYLSULFONYL)BENZYL]-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE, N-ACETYL-D-GLUCOSAMINE, ...
Authors:vonNussbaum, F., Li, V.M., Schaefer, M.
Deposit date:2015-08-10
Release date:2015-08-19
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Neutrophil elastase inhibitors for the treatment of (cardio)pulmonary diseases: Into clinical testing with pre-adaptive pharmacophores.
Bioorg. Med. Chem. Lett., 25, 2015
6HKM
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CRYSTAL STRUCTURE OF COMPOUND 1 WITH ERK5
Descriptor:Mitogen-activated protein kinase 7, [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone
Authors:Nguyen, D., Lemos, C., Wortmann, L., Eis, K., Holton, S.J., Boemer, U., Lechner, C., Prechtl, S., Suelze, D., Siegel, F., Prinz, F., Lesche, R., Nicke, B., Mumberg, D., Bauser, M., Haegebarth, A.
Deposit date:2018-09-07
Release date:2019-02-27
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
J. Med. Chem., 62, 2019
6HKN
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CRYSTAL STRUCTURE OF COMPOUND 35 WITH ERK5
Descriptor:Mitogen-activated protein kinase 7, [2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
Authors:Nguyen, D., Lemos, C., Wortmann, L., Eis, K., Holton, S.J., Boemer, U., Lechner, C., Prechtl, S., Suelze, D., Siegel, F., Prinz, F., Lesche, R., Nicke, B., Mumberg, D., Bauser, M., Haegebarth, A.
Deposit date:2018-09-07
Release date:2019-02-27
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
J. Med. Chem., 62, 2019
5OVD
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RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS1 (REM-CDC25) IN NEW CRYSTAL FORM
Descriptor:Son of sevenless homolog 1, 1,2-ETHANEDIOL
Authors:Hillig, R.C., Moosmayer, D., Hilpmann, A., Bader, B., Schroeder, J., Wortmann, L., Sautier, B., Kahmann, J., Wegener, D., Briem, H., Petersen, K., Badock, V.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EIE
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RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS2 (REM-CDC25), WITH SURFACE MUTATIONS
Descriptor:Son of sevenless homolog 2
Authors:Hillig, R.C., Moosmayer, D., Mastouri, J.
Deposit date:2017-09-19
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPL
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RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C)
Descriptor:GTPase KRas, Son of sevenless homolog 1, GLYCEROL
Authors:Hillig, R.C., Moosmayer, D., Hilpmann, A., Bader, B., Schroeder, J., Wortmann, L., Sautier, B., Briem, H., Petersen, K., Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPM
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RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F1
Descriptor:GTPase KRas, Son of sevenless homolog 1, GLYCEROL, ...
Authors:Hillig, R.C., Moosmayer, D., Hilpmann, A., Bader, B., Schroeder, J., Wortmann, L., Sautier, B., Kahmann, J., Wegener, D., Briem, H., Petersen, K., Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPN
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RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F2
Descriptor:GTPase KRas, Son of sevenless homolog 1, GLYCEROL, ...
Authors:Hillig, R.C., Moosmayer, D., Hilpmann, A., Bader, B., Schroeder, J., Wortmann, L., Sautier, B., Kahmann, J., Wegener, D., Briem, H., Petersen, K., Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPO
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RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F3
Descriptor:GTPase KRas, Son of sevenless homolog 1, GLYCEROL, ...
Authors:Hillig, R.C., Moosmayer, D., Hilpmann, A., Bader, B., Schroeder, J., Wortmann, L., Sautier, B., Kahmann, J., Wegener, D., Briem, H., Petersen, K., Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPP
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RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F4
Descriptor:GTPase KRas, Son of sevenless homolog 1, GLYCEROL, ...
Authors:Hillig, R.C., Moosmayer, D., Hilpmann, A., Bader, B., Schroeder, J., Wortmann, L., Sautier, B., Kahmann, J., Wegener, D., Briem, H., Petersen, K., Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019