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7DEM
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BU of 7dem by Molmil
Crystal structure of P.aeruginosa LpxC in complex with inhibitor
分子名称: 5-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-yn-1-ol, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
著者Mima, M, Ushiyama, F, Matsuda, Y.
登録日2020-11-04
公開日2021-01-13
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Lead optimization of 2-hydroxymethyl imidazoles as non-hydroxamate LpxC inhibitors: Discovery of TP0586532.
Bioorg.Med.Chem., 30, 2020
7DEN
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Crystal structure of P.aeruginosa LpxC in complex with inhibitor
分子名称: 4-[(1~{R},5~{S})-6-[2-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
著者Mima, M, Ushiyama, F, Takashima, H.
登録日2020-11-04
公開日2021-01-13
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Lead optimization of 2-hydroxymethyl imidazoles as non-hydroxamate LpxC inhibitors: Discovery of TP0586532.
Bioorg.Med.Chem., 30, 2020
6GXQ
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BU of 6gxq by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1335
分子名称: 3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE, GLYCEROL, GUANIDINE, ...
著者Singh, A.K, Brown, D.G.
登録日2018-06-27
公開日2019-07-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
7D83
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BU of 7d83 by Molmil
Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-(2-(3-cyclohexylureido)-3,6-dimethyl-5-(5-methylchroman-6-yl)pyridin-4-yl)acetic acid
分子名称: (2S)-2-[2-(cyclohexylcarbamoylamino)-3,6-dimethyl-5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, SULFATE ION
著者Sugiyama, S, Sekiguchi, Y.
登録日2020-10-07
公開日2021-01-13
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献Discovery of novel HIV-1 integrase-LEDGF/p75 allosteric inhibitors based on a pyridine scaffold forming an intramolecular hydrogen bond.
Bioorg.Med.Chem.Lett., 33, 2020
4JFL
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BU of 4jfl by Molmil
Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with 6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one
分子名称: 6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Wang, Y, Kirschner, A, Fabian, A, Gopalakrishnan, R, Kress, C, Hoogeland, B, Koch, U, Kozany, C, Bracher, A, Hausch, F.
登録日2013-02-28
公開日2013-08-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control.
J.Med.Chem., 56, 2013
4JFI
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Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with compound 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
分子名称: 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Wang, Y, Kirschner, A, Fabian, A, Gopalakrishnan, R, Kress, C, Hoogeland, B, Koch, U, Kozany, C, Bracher, A, Hausch, F.
登録日2013-02-28
公開日2013-08-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control.
J.Med.Chem., 56, 2013
5CTB
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BU of 5ctb by Molmil
Humanized yeast ACC carboxyltransferase domain bound to 6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[chromene-2,4'-piperidin]-4(3H)-one
分子名称: 6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[chromene-2,4'-piperidin]-4(3H)-one, Acetyl-CoA carboxylase, SULFATE ION
著者Vajdos, F.F.
登録日2015-07-23
公開日2015-10-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of spirocyclic-diamine inhibitors of mammalian acetyl CoA-carboxylase.
Bioorg.Med.Chem.Lett., 25, 2015
3GD2
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BU of 3gd2 by Molmil
isoxazole ligand bound to farnesoid X receptor (FXR)
分子名称: 3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid, Bile acid receptor, activator peptide
著者Madauss, K.P, Williams, S.P, Deaton, D.N, Wisely, G.B, Mcfadyen, R.B.
登録日2009-02-23
公開日2009-07-07
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Substituted isoxazole analogs of farnesoid X receptor (FXR) agonist GW4064.
Bioorg.Med.Chem.Lett., 19, 2009
3AZ1
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BU of 3az1 by Molmil
Crystal Structure Analysis of Vitamin D receptor
分子名称: Vitamin D3 receptor, {4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid
著者Itoh, S, Iijima, S.
登録日2011-05-20
公開日2011-11-02
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Novel nonsecosteroidal vitamin D(3) carboxylic acid analogs for osteoporosis, and SAR analysis.
Bioorg.Med.Chem., 19, 2011
3AZ2
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BU of 3az2 by Molmil
Crystal Structure Analysis of Vitamin D receptor
分子名称: 5-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid, Vitamin D3 receptor
著者Itoh, S, Iijima, S.
登録日2011-05-20
公開日2011-11-02
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Novel nonsecosteroidal vitamin D(3) carboxylic acid analogs for osteoporosis, and SAR analysis.
Bioorg.Med.Chem., 19, 2011
3AZ3
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BU of 3az3 by Molmil
Crystal Structure Analysis of Vitamin D receptor
分子名称: (4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pentanoic acid, Vitamin D3 receptor
著者Itoh, S, Iijima, S.
登録日2011-05-20
公開日2011-11-02
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Novel nonsecosteroidal vitamin D(3) carboxylic acid analogs for osteoporosis, and SAR analysis.
Bioorg.Med.Chem., 19, 2011
3KKU
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BU of 3kku by Molmil
Cruzain in complex with a non-covalent ligand
分子名称: 1,2-ETHANEDIOL, Cruzipain, N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide, ...
著者Ferreira, R.S, Eidam, O, Shoichet, B.K.
登録日2009-11-06
公開日2010-07-07
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors.
J.Med.Chem., 53, 2010
5CTE
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BU of 5cte by Molmil
Humanized yeast ACC carboxyltransferase domain bound to 2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
分子名称: 2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate, Acetyl-CoA carboxylase, SULFATE ION
著者Vajdos, F.F.
登録日2015-07-23
公開日2015-10-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Discovery of spirocyclic-diamine inhibitors of mammalian acetyl CoA-carboxylase.
Bioorg.Med.Chem.Lett., 25, 2015
3EFK
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BU of 3efk by Molmil
Structure of c-Met with pyrimidone inhibitor 50
分子名称: 5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one, Hepatocyte growth factor receptor
著者Bellon, S.F, D'Angelo, N, Whittington, D, Dussault, I.
登録日2008-09-09
公開日2008-10-07
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Design, synthesis, and biological evaluation of potent c-Met inhibitors.
J.Med.Chem., 51, 2008
3EFJ
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BU of 3efj by Molmil
Structure of c-Met with pyrimidone inhibitor 7
分子名称: 2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methylpyrimidin-4(3H)-one, Hepatocyte growth factor receptor
著者D'Angelo, N, Bellon, S, Whittington, D.
登録日2008-09-09
公開日2008-10-07
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Design, synthesis, and biological evaluation of potent c-Met inhibitors.
J.Med.Chem., 51, 2008
3TJD
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BU of 3tjd by Molmil
co-crystal structure of Jak2 with thienopyridine 19
分子名称: 4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide, Tyrosine-protein kinase JAK2
著者Huang, X.
登録日2011-08-24
公開日2011-11-30
最終更新日2011-12-28
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Discovery of potent and highly selective thienopyridine janus kinase 2 inhibitors.
J.Med.Chem., 54, 2011
2ZM1
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BU of 2zm1 by Molmil
Crystal structure of imidazo pyrazin 1 bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)
分子名称: DIMETHYL SULFOXIDE, N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine, Proto-oncogene tyrosine-protein kinase LCK, ...
著者Tsuji, E.
登録日2008-04-10
公開日2008-10-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献The importance of CH/pi hydrogen bonds in rational drug design: An ab initio fragment molecular orbital study to leukocyte-specific protein tyrosine (LCK) kinase
Bioorg.Med.Chem., 16, 2008
3QGW
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BU of 3qgw by Molmil
Crystal Structure of ITK kinase bound to an inhibitor
分子名称: 3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide, N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)benzamide, Tyrosine-protein kinase ITK/TSK
著者Brown, K, Cheetham, G.M.T.
登録日2011-01-25
公開日2011-06-22
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery and structure-activity relationship of 3-aminopyrid-2-ones as potent and selective interleukin-2 inducible T-cell kinase (Itk) inhibitors
J.Med.Chem., 54, 2011
3BQN
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BU of 3bqn by Molmil
LFA-1 I domain bound to inhibitors
分子名称: 4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine, Integrin alpha-L
著者Silvian, L.F.
登録日2007-12-20
公開日2008-08-19
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3ETA
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BU of 3eta by Molmil
Kinase domain of insulin receptor complexed with a pyrrolo pyridine inhibitor
分子名称: 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea, insulin receptor, kinase domain
著者Patnaik, S, Stevens, K, Gerding, R, Deanda, F, Shotwell, B, Tang, J, Hamajima, T, Nakamura, H, Leesnitzer, A, Hassell, A, Shewchuk, L, Kumar, R, Lei, H, Chamberlain, S.
登録日2008-10-07
公開日2009-05-26
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of 3,5-disubstituted-1H-pyrrolo[2,3-b]pyridines as potent inhibitors of the insulin-like growth factor-1 receptor (IGF-1R) tyrosine kinase.
Bioorg.Med.Chem.Lett., 19, 2009
2OP3
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BU of 2op3 by Molmil
The structure of cathepsin S with a novel 2-arylphenoxyacetaldehyde inhibitor derived by the Substrate Activity Screening (SAS) method
分子名称: 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL, Cathepsin S, ...
著者Spraggon, G, Inagaki, H, Tsuruoka, H, Hornsby, M, Lesley, S.A, Ellman, J.A.
登録日2007-01-26
公開日2007-05-22
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Characterization and optimization of selective, nonpeptidic inhibitors of cathepsin S with an unprecedented binding mode.
J.Med.Chem., 50, 2007
3PDJ
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BU of 3pdj by Molmil
Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase 1 (11b-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor
分子名称: Corticosteroid 11-beta-dehydrogenase isozyme 1, N-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Wang, Z, Sudom, A, Walker, N.P.
登録日2010-10-22
公開日2011-10-05
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Synthesis and Optimization of Novel 4,4-Disubstituted Cyclohexylbenzamide Derivatives as Potent 11beta-HSD1 Inhibitors
Bioorg.Med.Chem.Lett., 21, 2011
4HAB
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BU of 4hab by Molmil
Crystal structure of Plk1 Polo-box domain in complex with PL-49
分子名称: 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, PHOSPHATE ION, PL-49, ...
著者Lee, W.C, Song, J.H, Kim, H.Y.
登録日2012-09-26
公開日2013-04-03
最終更新日2022-12-21
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Development of cyclic peptomer inhibitors targeting the polo-box domain of polo-like kinase 1.
Bioorg.Med.Chem., 21, 2013
3PO7
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Human monoamine oxidase B in complex with zonisamide
分子名称: 1-(1,2-benzoxazol-3-yl)methanesulfonamide, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE
著者Binda, C, Aldeco, M, Mattevi, A, Edmondson, D.E.
登録日2010-11-22
公開日2011-01-12
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Interactions of monoamine oxidases with the antiepileptic drug zonisamide: specificity of inhibition and structure of the human monoamine oxidase B complex
J.Med.Chem., 54, 2011
4JFK
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Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with (1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one
分子名称: (1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Wang, Y, Kirschner, A, Fabian, A, Gopalakrishnan, R, Kress, C, Hoogeland, B, Koch, U, Kozany, C, Bracher, A, Hausch, F.
登録日2013-02-28
公開日2013-08-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control.
J.Med.Chem., 56, 2013

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