Author results

4ZBI
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MCL-1 COMPLEXED WITH SMALL MOLECULES
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid
Authors:Zhao, B.
Deposit date:2015-04-14
Release date:2015-04-29
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of tricyclic indoles that potently inhibit mcl-1 using fragment-based methods and structure-based design.
J.Med.Chem., 58, 2015
5E7N
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CRYSTAL STRUCTURE OF RPA70N IN COMPLEX WITH VU0085636
Descriptor:Replication protein A 70 kDa DNA-binding subunit, 2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid
Authors:Gilston, B.A., Patrone, J.D., Pelz, N.F., Bates, B.S., Souza-Fagundes, E.M., Vangamudi, B., Camper, D., Kuznetsov, A., Browning, C.F., Feldkamp, M.D., Olejniczak, E.T., Rossanese, O.W., Waterson, A.G., Fesik, S.W., Chazin, W.J.
Deposit date:2015-10-12
Release date:2016-01-27
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:Identification and Optimization of Anthranilic Acid Based Inhibitors of Replication Protein A.
Chemmedchem, 11, 2016
5FC4
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MCL-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide, 2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol
Authors:Zhao, B.
Deposit date:2015-12-14
Release date:2016-03-02
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
5FDO
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MCL-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide
Authors:Zhao, B.
Deposit date:2015-12-16
Release date:2016-03-02
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
5FDR
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MCL-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid
Authors:Zhao, B.
Deposit date:2015-12-16
Release date:2016-03-02
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
5IEZ
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DISCOVERY OF POTENT MYELOID CELL LEUKEMIA-1 (MCL-1) INHIBITORS USING STRUCTURE-BASED DESIGN
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl}amino)benzoic acid
Authors:Zhao, B.
Deposit date:2016-02-25
Release date:2017-01-18
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors.
FEBS Lett., 591, 2017
5IF4
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DISCOVERY OF POTENT MYELOID CELL LEUKEMIA-1 (MCL-1) INHIBITORS USING STRUCTURE-BASED DESIGN
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid
Authors:Zhao, B.
Deposit date:2016-02-25
Release date:2017-01-18
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2.392 Å)
Cite:Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors.
FEBS Lett., 591, 2017
5UJB
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STRUCTURE OF A MCL-1 INHIBITOR BINDING TO SITE 3 OF HUMAN SERUM ALBUMIN
Descriptor:Serum albumin, 4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid, PHOSPHATE ION
Authors:Zhao, B.
Deposit date:2017-01-17
Release date:2017-05-03
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure of a Myeloid cell leukemia-1 (Mcl-1) inhibitor bound to drug site 3 of Human Serum Albumin.
Bioorg. Med. Chem., 25, 2017
6BVI
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Abbott, J., Fesik, S.W.
Deposit date:2017-12-13
Release date:2018-10-24
Method:X-RAY DIFFRACTION (1.746 Å)
Cite:Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
J. Med. Chem., 2018
6BVK
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Abbott, J., Fesik, S.W.
Deposit date:2017-12-13
Release date:2018-10-24
Method:X-RAY DIFFRACTION (1.799 Å)
Cite:Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
J. Med. Chem., 2018
6BVL
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRAS, Son of sevenless homolog 1, GTPase HRas, ...
Authors:Phan, J., Abbott, J., Fesik, S.W.
Deposit date:2017-12-13
Release date:2018-10-24
Method:X-RAY DIFFRACTION (1.748 Å)
Cite:Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
J. Med. Chem., 2018
6BVM
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Abbott, J., Fesik, S.W.
Deposit date:2017-12-13
Release date:2018-10-24
Method:X-RAY DIFFRACTION (1.796 Å)
Cite:Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
J. Med. Chem., 2018
6BW2
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MCL-1 COMPLEXED WITH SMALL MOLECULES
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid
Authors:Zhao, B.
Deposit date:2017-12-14
Release date:2018-01-31
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design.
J. Med. Chem., 61, 2018
6BW8
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MCL-1 COMPLEXED WITH SMALL MOLECULES
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid
Authors:Zhao, B.
Deposit date:2017-12-14
Release date:2018-01-31
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design.
J. Med. Chem., 61, 2018
6CUO
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Abbott, J., Fesik, S.W.
Deposit date:2018-03-26
Release date:2019-02-06
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Discovery of Quinazolines That Activate SOS1-Mediated Nucleotide Exchange on RAS.
ACS Med Chem Lett, 9, 2018
6CUP
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Abbott, J., Fesik, S.W.
Deposit date:2018-03-26
Release date:2019-02-06
Method:X-RAY DIFFRACTION (1.833 Å)
Cite:Discovery of Quinazolines That Activate SOS1-Mediated Nucleotide Exchange on RAS.
ACS Med Chem Lett, 9, 2018
6CUR
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Abbott, J., Fesik, S.W.
Deposit date:2018-03-26
Release date:2019-02-06
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Discovery of Quinazolines That Activate SOS1-Mediated Nucleotide Exchange on RAS.
ACS Med Chem Lett, 9, 2018
6D55
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D56
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D59
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D5E
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D5G
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D5H
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D5J
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.751 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D5L
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018