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6FYV
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BU of 6fyv by Molmil
X-RAY STRUCTURE OF CLK4-KD(146-480)/CX-4945 AT 2.46A
分子名称: 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Dual specificity protein kinase CLK4, SULFATE ION
著者Kallen, J.
登録日2018-03-12
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.46 Å)
主引用文献X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
6FYO
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BU of 6fyo by Molmil
X-RAY STRUCTURE OF CLK1-KD(148-484)/Cpd-2 AT 2.32A
分子名称: 6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide, Dual specificity protein kinase CLK1, SULFATE ION
著者Kallen, J.
登録日2018-03-12
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
6FYR
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X-RAY STRUCTURE OF CLK3-KD(GP-[275-632], NON-PHOS.)/Cpd-2 AT 1.42A
分子名称: 6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide, Dual specificity protein kinase CLK3
著者Kallen, J.
登録日2018-03-12
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
6FYI
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X-ray Structure of CLK2-KD(130-496)/TG003 at 2.6A
分子名称: (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, Dual specificity protein kinase CLK2
著者Kallen, J.
登録日2018-03-12
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
6FYP
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X-RAY STRUCTURE OF CLK3-KD(GP-[275-632], NON-PHOS.)/CX-4945 AT 2.29A
分子名称: 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Dual specificity protein kinase CLK3
著者Kallen, J.
登録日2018-03-12
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
1CQP
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BU of 1cqp by Molmil
CRYSTAL STRUCTURE ANALYSIS OF THE COMPLEX LFA-1 (CD11A) I-DOMAIN / LOVASTATIN AT 2.6 A RESOLUTION
分子名称: ANTIGEN CD11A (P180), LOVASTATIN, MAGNESIUM ION
著者Kallen, J, Welzenbach, K, Ramage, P, Geyl, D, Kriwacki, R, Legge, G, Cottens, S, Weitz-Schmidt, G, Hommel, U.
登録日1999-08-10
公開日2000-08-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural basis for LFA-1 inhibition upon lovastatin binding to the CD11a I-domain.
J.Mol.Biol., 292, 1999
7NUS
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BU of 7nus by Molmil
X-RAY STRUCTURE OF HDM2/CMR19 AT 1.45A: Discovery, X-ray structure and CPP-conjugation enabled uptake of p53/MDM2 macrocyclic peptide inhibitors
分子名称: CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2, SULFATE ION, ...
著者Kallen, J.
登録日2021-03-13
公開日2021-09-22
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Discovery, X-ray structure and CPP-conjugation enabled uptake of p53/MDM2 macrocyclic peptide inhibitors.
Rsc Chem Biol, 2, 2021
4OQ3
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Tetra-substituted imidazoles as a new class of inhibitors of the p53-MDM2 interaction
分子名称: 1-(5-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(3-methylphenyl)-1H-imidazole-4-carboxylic acid, E3 ubiquitin-protein ligase Mdm2
著者Kallen, J.
登録日2014-02-07
公開日2014-04-23
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Tetra-substituted imidazoles as a new class of inhibitors of the p53-MDM2 interaction.
Bioorg.Med.Chem.Lett., 24, 2014
5LN2
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Discovery of a novel class of highly potent inhibitors of the p53-MDM2 interaction by structure-based design starting from a conformational argument
分子名称: (4~{S})-5-[5-chloranyl-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloranyl-2-methyl-phenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one, CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2, ...
著者Kallen, J.
登録日2016-08-02
公開日2016-09-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Discovery of a novel class of highly potent inhibitors of the p53-MDM2 interaction by structure-based design starting from a conformational argument.
Bioorg.Med.Chem.Lett., 26, 2016
3UA8
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BU of 3ua8 by Molmil
Crystal Structure Analysis of a 6-Amino Quinazolinedione Sulfonamide bound to human GluR2
分子名称: Glutamate receptor 2, N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imidazole-4-carboxamide
著者Kallen, J.
登録日2011-10-21
公開日2012-01-11
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献6-Amino quinazolinedione sulfonamides as orally active competitive AMPA receptor antagonists.
Bioorg.Med.Chem.Lett., 22, 2012
4IXD
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BU of 4ixd by Molmil
X-ray structure of lfa-1 i-domain in complex with ibe-667 at 1.8a resolution
分子名称: 4-(3-{4-[(3-aminopropyl)carbamoyl]phenyl}-1H-indazol-1-yl)-N-methylbenzamide, Integrin alpha-L, MAGNESIUM ION
著者Kallen, J.
登録日2013-01-25
公開日2014-01-29
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Identification and x-ray structure based investigation of an ICAM-1 binding enhancing small molecule activator of LFA-1
To be Published, 2013
3R7X
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BU of 3r7x by Molmil
Crystal Structure Analysis of a Quinazolinedione sulfonamide bound to human GluR2: A Novel Class of Competitive AMPA Receptor Antagonists with Oral Activity
分子名称: GLUTAMIC ACID, Glutamate receptor 2, N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]methanesulfonamide
著者Kallen, J.
登録日2011-03-23
公開日2011-05-18
最終更新日2017-07-26
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Quinazolinedione sulfonamides: A novel class of competitive AMPA receptor antagonists with oral activity.
Bioorg.Med.Chem.Lett., 21, 2011
6HIK
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BU of 6hik by Molmil
X-ray structure of TEAD4(Y429H) mutant) complexed with YAP (wildtype): Molecular and structural characterization of a TEAD mutation at the origin of Sveinsson's chorioretinal atrophy
分子名称: MYRISTIC ACID, PHOSPHATE ION, Transcriptional coactivator YAP1, ...
著者Kallen, J.
登録日2018-08-30
公開日2019-04-03
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Molecular and structural characterization of a TEAD mutation at the origin of Sveinsson's chorioretinal atrophy.
Febs J., 286, 2019
6I29
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BU of 6i29 by Molmil
X-ray structure of the p53-MDM2 inhibitor NMI801 bound to HDM2 at 2.1A resolution
分子名称: 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-1~{H}-indole-2-carboxamide, Human E3 Ubiquitin-Protein Ligase MDM2
著者Kallen, J.
登録日2018-11-01
公開日2019-11-20
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献p53 dynamics vary between tissues and are linked with radiation sensitivity
To be published
6YF1
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FKBP12 in complex with the BMP potentiator compound 8 at 1.12A resolution
分子名称: (1aR,3R,5S,6R,7S,9R,10R,17aS,20S,21R,22S,25R,25aR)-25-Ethyl-10,22-dihydroxy-20-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-5,7-dimethoxy-1a,3,9,21-tetramethyloctadecahydro-2H-6,10-epoxyoxireno[p]pyrido[2,1-c][1,4]oxazacyclotricosine-11,12,18,24(1aH,14H)-tetrone, Peptidyl-prolyl cis-trans isomerase FKBP1A
著者Kallen, J.
登録日2020-03-25
公開日2021-03-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury.
Cell Chem Biol, 28, 2021
6YF2
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FKBP12 in complex with the BMP potentiator compound 6 at 1.03A resolution
分子名称: (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-23,25-dimethoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-(2-oxidanylidenepropyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ...
著者Kallen, J.
登録日2020-03-25
公開日2021-03-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.03 Å)
主引用文献Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury.
Cell Chem Biol, 28, 2021
6YF0
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FKBP12 in complex with the BMP potentiator compound 9 at 1.55 A resolution
分子名称: 18-HYDROXYASCOMYCIN, Peptidyl-prolyl cis-trans isomerase FKBP1A, SULFATE ION
著者Kallen, J.
登録日2020-03-25
公開日2021-03-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury.
Cell Chem Biol, 28, 2021
6YF3
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FKBP12 in complex with the BMP potentiator compound 10 at 1.00A resolution
分子名称: (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-17-ethyl-25-methoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14,23-tris(oxidanyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ...
著者Kallen, J.
登録日2020-03-25
公開日2021-03-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury.
Cell Chem Biol, 28, 2021
4ZYF
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Discovery of NVP-CGM097 - a highly potent and selective MDM2 inhibitor undergoing phase 1 clinical trials in p53wt tumors: Hdm2 (MDM2) complexed with NVP-CGM097
分子名称: (S)-1-(4-chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4S)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one, CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2
著者Kallen, J.
登録日2015-05-21
公開日2015-07-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a Dihydroisoquinolinone Derivative (NVP-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in p53wt Tumors.
J.Med.Chem., 58, 2015
4ZYI
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Discovery of NVP-CGM097 - a highly potent and selective MDM2 inhibitor undergoing phase 1 clinical trials in p53wt tumors: Hdm2 (MDM2) complexed with cpd2
分子名称: (S)-7-((R)-sec-butoxy)-1-(4-chlorophenyl)-6-methoxy-2-(4-(methyl(pyridin-4-ylmethyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one, CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2
著者Kallen, J.
登録日2015-05-21
公開日2015-07-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Discovery of a Dihydroisoquinolinone Derivative (NVP-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in p53wt Tumors.
J.Med.Chem., 58, 2015
4DIJ
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The Central Valine Concept Provides an Entry in a New Class of Non Peptide Inhibitors of the P53-MDM2 Interaction
分子名称: 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide, E3 ubiquitin-protein ligase Mdm2
著者Kallen, J.
登録日2012-01-31
公開日2012-05-02
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献The central valine concept provides an entry in a new class of non peptide inhibitors of the p53-MDM2 interaction.
Bioorg.Med.Chem.Lett., 22, 2012
4ZYC
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Discovery of dihydroisoquinolinone derivatives as novel inhibitors of the p53-MDM2 interaction with a distinct binding mode: Hdm2 (MDM2) complexed with cpd5
分子名称: (S)-2-(2-((2H-tetrazol-5-yl)methoxy)-4-methylphenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,2-dihydroisoquinolin-3(4H)-one, E3 ubiquitin-protein ligase Mdm2, SULFATE ION
著者Kallen, J.
登録日2015-05-21
公開日2015-07-22
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Discovery of dihydroisoquinolinone derivatives as novel inhibitors of the p53-MDM2 interaction with a distinct binding mode.
Bioorg.Med.Chem.Lett., 25, 2015
1NMK
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BU of 1nmk by Molmil
The Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-ray Crystal Structure and Binding Data
分子名称: (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE, Peptidyl-prolyl cis-trans isomerase A
著者Kallen, J, Sedrani, R, Wagner, J.
登録日2003-01-10
公開日2003-04-01
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-ray Crystal Structure and Binding Data
J.Am.Chem.Soc., 125, 2003
1BHX
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X-RAY STRUCTURE OF THE COMPLEX OF HUMAN ALPHA THROMBIN WITH THE INHIBITOR SDZ 229-357
分子名称: 5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AMIDE, ALPHA THROMBIN
著者Kallen, J.
登録日1998-06-10
公開日1998-11-04
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Rational design, synthesis, and X-ray structure of selective noncovalent thrombin inhibitors.
J.Med.Chem., 41, 1998
1A8G
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HIV-1 PROTEASE IN COMPLEX WITH SDZ283-910
分子名称: HIV-1 PROTEASE, benzyl [(1R)-1-({(1S,2S,3S)-1-benzyl-2-hydroxy-4-({(1S)-1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropyl}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoyl)-2,2-dimethylpropyl]carbamate
著者Kallen, J, Billich, A, Scholz, D, Auer, M, Kungl, A.
登録日1998-03-24
公開日1998-07-15
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献X-ray structure and conformational dynamics of the HIV-1 protease in complex with the inhibitor SDZ283-910: agreement of time-resolved spectroscopy and molecular dynamics simulations.
J.Mol.Biol., 286, 1999

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