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1A8G
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BU of 1a8g by Molmil
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
5M96
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BU of 5m96 by Molmil
Synthesis and biological evaluation of new triazolo and imidazolopyridine RORgt inverse agonists
分子名称: Nuclear receptor ROR-gamma, ~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide
著者Kallen, J.
登録日2016-10-31
公開日2016-12-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Synthesis and Biological Evaluation of New Triazolo- and Imidazolopyridine ROR gamma t Inverse Agonists.
ChemMedChem, 11, 2016
4Q6R
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BU of 4q6r by Molmil
Crystal structure of human sphingosine-1-phosphate lyase in complex with inhibitor 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
分子名称: 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile, GLYCEROL, PHOSPHATE ION, ...
著者Srinivas, H.
登録日2014-04-23
公開日2014-05-21
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Orally Active 7-Substituted (4-Benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]nicotinonitriles as Active-Site Inhibitors of Sphingosine 1-Phosphate Lyase for the Treatment of Multiple Sclerosis.
J.Med.Chem., 57, 2014
6END
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BU of 6end by Molmil
LTA4 hydrolase in complex with Compound15
分子名称: 4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)benzaldehyde, ACETATE ION, IMIDAZOLE, ...
著者Srinivas, H.
登録日2017-10-04
公開日2017-12-13
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Feasibility and physiological relevance of designing highly potent aminopeptidase-sparing leukotriene A4 hydrolase inhibitors.
Sci Rep, 7, 2017
6ENC
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BU of 6enc by Molmil
LTA4 hydrolase in complex with Compound11
分子名称: 1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxylic acid, ACETATE ION, IMIDAZOLE, ...
著者Srinivas, H.
登録日2017-10-04
公開日2017-12-13
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Feasibility and physiological relevance of designing highly potent aminopeptidase-sparing leukotriene A4 hydrolase inhibitors.
Sci Rep, 7, 2017
6ENB
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BU of 6enb by Molmil
LTA4 hydrolase (E297Q) mutant in complex with Pro-Gly-Pro peptide
分子名称: ACETATE ION, IMIDAZOLE, Leukotriene A-4 hydrolase, ...
著者Srinivas, H.
登録日2017-10-04
公開日2017-12-13
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Feasibility and physiological relevance of designing highly potent aminopeptidase-sparing leukotriene A4 hydrolase inhibitors.
Sci Rep, 7, 2017
6Q7A
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BU of 6q7a by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 4 AT 2.2A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
分子名称: 1-[2,6-bis(chloranyl)phenyl]-2-(furan-2-yl)-5-methyl-4-(phenylmethyl)imidazole, Nuclear receptor ROR-gamma
著者Kallen, J.
登録日2018-12-13
公開日2019-11-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
6Q6O
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BU of 6q6o by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 2 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
分子名称: CHOLIC ACID, Nuclear receptor ROR-gamma, propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate
著者Kallen, J.
登録日2018-12-11
公開日2019-11-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
6Q7H
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BU of 6q7h by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 9 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
分子名称: 1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid, Nuclear receptor ROR-gamma
著者Kallen, J.
登録日2018-12-13
公開日2019-11-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
6Q6M
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BU of 6q6m by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 1: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
分子名称: Nuclear receptor ROR-gamma, ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate
著者Kallen, J.
登録日2018-12-11
公開日2019-11-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
6FZU
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BU of 6fzu by Molmil
RORGT (264-518;C455S) IN COMPLEX WITH THE FRAGMENT ("CPD-1") AND RIP140 PEPTIDE AT 1.80A
分子名称: Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-(3-chloranyl-4-ethoxy-phenyl)ethanamide
著者Kallen, J.
登録日2018-03-15
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
6G07
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BU of 6g07 by Molmil
RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-9" AND RIP140 PEPTIDE AT 1.66A
分子名称: Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide
著者Kallen, J.
登録日2018-03-16
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
6G05
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BU of 6g05 by Molmil
RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A
分子名称: 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide, Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1
著者Kallen, J.
登録日2018-03-16
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018

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件を2024-10-09に公開中

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