Author results

4ZBI
  • Download 4zbi
  • View 4zbi
Molmil generated image of 4zbi
MCL-1 COMPLEXED WITH SMALL MOLECULES
分子名称: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
著者Zhao, B.
登録日2015-04-14
公開日2015-04-29
最終更新日2017-09-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of tricyclic indoles that potently inhibit mcl-1 using fragment-based methods and structure-based design.
J.Med.Chem., 58, 2015
5FC4
  • Download 5fc4
  • View 5fc4
Molmil generated image of 5fc4
MCL-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR
分子名称: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
著者Zhao, B.
登録日2015-12-14
公開日2016-03-02
最終更新日2017-09-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
5FDO
  • Download 5fdo
  • View 5fdo
Molmil generated image of 5fdo
MCL-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR
分子名称:Induced myeloid leukemia cell differentiation protein Mcl-1, 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide
著者Zhao, B.
登録日2015-12-16
公開日2016-03-02
最終更新日2017-09-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
5FDR
  • Download 5fdr
  • View 5fdr
Molmil generated image of 5fdr
MCL-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR
分子名称: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
著者Zhao, B.
登録日2015-12-16
公開日2016-03-02
最終更新日2017-09-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
5IEZ
  • Download 5iez
  • View 5iez
Molmil generated image of 5iez
DISCOVERY OF POTENT MYELOID CELL LEUKEMIA-1 (MCL-1) INHIBITORS USING STRUCTURE-BASED DESIGN
分子名称: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
著者Zhao, B.
登録日2016-02-25
公開日2017-01-18
最終更新日2017-09-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors.
FEBS Lett., 591, 2017
5IF4
  • Download 5if4
  • View 5if4
Molmil generated image of 5if4
DISCOVERY OF POTENT MYELOID CELL LEUKEMIA-1 (MCL-1) INHIBITORS USING STRUCTURE-BASED DESIGN
分子名称: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
著者Zhao, B.
登録日2016-02-25
公開日2017-01-18
最終更新日2017-09-20
実験手法X-RAY DIFFRACTION (2.392 Å)
主引用文献Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors.
FEBS Lett., 591, 2017
6BW2
  • Download 6bw2
  • View 6bw2
Molmil generated image of 6bw2
MCL-1 COMPLEXED WITH SMALL MOLECULES
分子名称: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
著者Zhao, B.
登録日2017-12-14
公開日2018-01-31
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design.
J. Med. Chem., 61, 2018
6BW8
  • Download 6bw8
  • View 6bw8
Molmil generated image of 6bw8
MCL-1 COMPLEXED WITH SMALL MOLECULES
分子名称: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
著者Zhao, B.
登録日2017-12-14
公開日2018-01-31
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design.
J. Med. Chem., 61, 2018
6D9X
  • Download 6d9x
  • View 6d9x
Molmil generated image of 6d9x
DISCOVERY OF POTENT 2-ARYL-6,7-DIHYDRO-5HPYRROLO[ 1,2-A]IMIDAZOLES AS WDR5 WIN-SITE INHIBITORS USING FRAGMENT-BASED METHODS AND STRUCTURE-BASED DESIGN
分子名称:WD repeat-containing protein 5, SODIUM ION, 2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
著者Phan, J., Fesik, S.W.
登録日2018-04-30
公開日2018-09-05
最終更新日2018-11-07
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6DAI
  • Download 6dai
  • View 6dai
Molmil generated image of 6dai
DISCOVERY OF POTENT 2-ARYL-6,7-DIHYDRO-5HPYRROLO[ 1,2-A]IMIDAZOLES AS WDR5 WIN-SITE INHIBITORS USING FRAGMENT-BASED METHODS AND STRUCTURE-BASED DESIGN
分子名称:WD repeat-containing protein 5, DIMETHYL SULFOXIDE, 6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methylindoline
著者Phan, J., Fesik, S.W.
登録日2018-05-01
公開日2018-09-05
最終更新日2018-11-07
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6DAK
  • Download 6dak
  • View 6dak
Molmil generated image of 6dak
DISCOVERY OF POTENT 2-ARYL-6,7-DIHYDRO-5HPYRROLO[ 1,2-A]IMIDAZOLES AS WDR5 WIN-SITE INHIBITORS USING FRAGMENT-BASED METHODS AND STRUCTURE-BASED DESIGN
分子名称:WD repeat-containing protein 5, N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}benzamide, DIMETHYL SULFOXIDE
著者Phan, J., Fesik, S.W.
登録日2018-05-01
公開日2018-09-05
最終更新日2018-11-07
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6DAR
  • Download 6dar
  • View 6dar
Molmil generated image of 6dar
DISCOVERY OF POTENT 2-ARYL-6,7-DIHYDRO-5HPYRROLO[ 1,2-A]IMIDAZOLES AS WDR5 WIN-SITE INHIBITORS USING FRAGMENT-BASED METHODS AND STRUCTURE-BASED DESIGN
分子名称:WD repeat-containing protein 5, N-(cyclopropylmethyl)-N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}-3-methoxybenzamide, SULFATE ION, ...
著者Phan, J., Fesik, S.W.
登録日2018-05-01
公開日2018-09-05
最終更新日2018-11-07
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6DAS
  • Download 6das
  • View 6das
Molmil generated image of 6das
DISCOVERY OF POTENT 2-ARYL-6,7-DIHYDRO-5HPYRROLO[ 1,2-A]IMIDAZOLES AS WDR5 WIN-SITE INHIBITORS USING FRAGMENT-BASED METHODS AND STRUCTURE-BASED DESIGN
分子名称:WD repeat-containing protein 5, N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-methylbenzamide
著者Phan, J., Fesik, S.W.
登録日2018-05-01
公開日2018-07-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6DM8
  • Download 6dm8
  • View 6dm8
Molmil generated image of 6dm8
UNDERSTANDING THE SPECIES SELECTIVITY OF MYELOID CELL LEUKEMIA-1 (MCL-1) INHIBITORS
分子名称:Induced myeloid leukemia cell differentiation protein Mcl-1 homolog - MBP chimera, 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, MALTOSE
著者Zhao, B.
登録日2018-06-04
公開日2018-08-01
最終更新日2018-08-22
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors.
Biochemistry, 57, 2018
6NE5
  • Download 6ne5
  • View 6ne5
Molmil generated image of 6ne5
DISCOVERY OF POTENT MYELOID CELL LEUKEMIA-1 (MCL-1) INHIBITORS THAT DEMONSTRATE IN VIVO ACTIVITY IN MOUSE XENOGRAFT MODELS OF HUMAN CANCER
分子名称:Induced myeloid leukemia cell differentiation protein Mcl-1, 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid
著者Zhao, B.
登録日2018-12-17
公開日2019-04-17
最終更新日2019-05-08
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer.
J.Med.Chem., 62, 2019
6NM7
  • Download 6nm7
  • View 6nm7
Molmil generated image of 6nm7
PD-L1 IGV DOMAIN BOUND TO FRAGMENT
分子名称:Programmed cell death 1 ligand 1, 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
著者Perry, E., Zhao, B.
登録日2019-01-10
公開日2019-02-20
最終更新日2019-02-27
実験手法X-RAY DIFFRACTION (2.426 Å)
主引用文献Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
6NM8
  • Download 6nm8
  • View 6nm8
Molmil generated image of 6nm8
IGV-V76T BMS COMPOUND 105
分子名称:Programmed cell death 1 ligand 1, N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine
著者Perry, E., Zhao, B., Fesik, S.
登録日2019-01-10
公開日2019-02-20
最終更新日2019-02-27
実験手法X-RAY DIFFRACTION (2.792 Å)
主引用文献Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
6NNV
  • Download 6nnv
  • View 6nnv
Molmil generated image of 6nnv
PD-L1 IGV DOMAIN COMPLEX WITH MACRO-CYCLIC PEPTIDE
分子名称:Programmed cell death 1 ligand 1, macrocyclic peptide
著者Zhao, B., Perry, E.
登録日2019-01-15
公開日2019-02-20
最終更新日2019-03-06
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
6NOJ
  • Download 6noj
  • View 6noj
Molmil generated image of 6noj
PD-L1 IGV DOMAIN V76T WITH FRAGMENT
分子名称:Programmed cell death 1 ligand 1, methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate
著者Zhao, B., Perry, E.
登録日2019-01-16
公開日2019-02-20
最終更新日2019-03-06
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
6NOS
  • Download 6nos
  • View 6nos
Molmil generated image of 6nos
PD-L1 IGV DOMAIN V76T WITH FRAGMENT
分子名称:Programmed cell death 1 ligand 1, 1-[5-(3,5-dichlorophenyl)furan-2-yl]-N-methylmethanamine
著者Zhao, B., Perry, E.
登録日2019-01-16
公開日2019-02-20
最終更新日2019-03-06
実験手法X-RAY DIFFRACTION (2.701 Å)
主引用文献Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
6NP9
  • Download 6np9
  • View 6np9
Molmil generated image of 6np9
PD-L1 IGV DOMAIN V76T WITH FRAGMENT
分子名称:Programmed cell death 1 ligand 1, SULFATE ION
著者Zhao, B., Perry, E.
登録日2019-01-17
公開日2019-02-20
最終更新日2019-02-27
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
1ZP5
  • Download 1zp5
  • View 1zp5
Molmil generated image of 1zp5
CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN MMP-8 AND A N-HYDROXYUREA INHIBITOR
分子名称:Neutrophil collagenase, CALCIUM ION, ZINC ION, ...
著者Campestre, C., Agamennone, M., Tortorella, P., Preziuso, S., Biasone, A., Gavuzzo, E., Pochetti, G., Mazza, F., Tschesche, H., Gallina, C.
登録日2005-05-16
公開日2005-12-06
最終更新日2018-01-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献N-Hydroxyurea as zinc binding group in matrix metalloproteinase inhibition: Mode of binding in a complex with MMP-8.
Bioorg.Med.Chem.Lett., 16, 2006
2H96
  • Download 2h96
  • View 2h96
Molmil generated image of 2h96
DISCOVERY OF POTENT, HIGHLY SELECTIVE, AND ORALLY BIOAVAILABLE PYRIDINE CARBOXAMIDE C-JUN NH2-TERMINAL KINASE INHIBITORS
分子名称:Mitogen-activated protein kinase 8, C-jun-amino-terminal kinase-interacting protein 1, SULFATE ION, ...
著者Abad-Zapatero, C.
登録日2006-06-09
公開日2006-07-25
最終更新日2011-07-13
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
6BVI
  • Download 6bvi
  • View 6bvi
Molmil generated image of 6bvi
RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
分子名称:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
著者Phan, J., Abbott, J., Fesik, S.W.
登録日2017-12-13
公開日2018-10-24
最終更新日2019-05-01
実験手法X-RAY DIFFRACTION (1.746 Å)
主引用文献Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
J. Med. Chem., 61, 2018
6BVK
  • Download 6bvk
  • View 6bvk
Molmil generated image of 6bvk
RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
分子名称:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
著者Phan, J., Abbott, J., Fesik, S.W.
登録日2017-12-13
公開日2018-10-24
最終更新日2019-05-01
実験手法X-RAY DIFFRACTION (1.799 Å)
主引用文献Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
J. Med. Chem., 61, 2018