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8USS
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BU of 8uss by Molmil
IL17A complexed to Compound 7
分子名称: 4,5-dichloro-N-[(1S)-1-cyclohexyl-2-{[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]amino}-2-oxoethyl]-1H-pyrrole-2-carboxamide, CHLORIDE ION, Interleukin-17A
著者Argiriadi, M.A, Ramos, A.L.
登録日2023-10-29
公開日2024-04-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Discovery of Small Molecule Interleukin 17A Inhibitors with Novel Binding Mode and Stoichiometry: Optimization of DNA-Encoded Chemical Library Hits to In Vivo Active Compounds.
J.Med.Chem., 67, 2024
7AVY
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BU of 7avy by Molmil
MerTK kinase domain in complex with quinazoline-based inhbitor
分子名称: N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine, SULFATE ION, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AVX
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BU of 7avx by Molmil
MerTK kinase domain in complex with NPS-1034
分子名称: 1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW2
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BU of 7aw2 by Molmil
MerTK kinase domain with type 1.5 inhibitor from a DNA-encoded library
分子名称: 5-(2'-chloro-[1,1'-biphenyl]-4-yl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW4
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BU of 7aw4 by Molmil
MerTK kinase domain with type 3 inhibitor from a DNA-encoded library
分子名称: 1,2-ETHANEDIOL, 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-N-((R)-1-(((R)-3-(methylamino)-3-oxo-1-(4-(trifluoromethyl)phenyl)propyl)amino)-1-oxo-4-phenylbutan-2-yl)isoxazole-4-carboxamide, CHLORIDE ION, ...
著者Pflug, A, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Preston, M, Rawlins, P, Rivers, E, Schimpl, M, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW1
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BU of 7aw1 by Molmil
MerTK kinase domain in complex with a type 2 inhibitor
分子名称: N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AVZ
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BU of 7avz by Molmil
MerTK kinase domain in complex with a bisaminopyrimidine inhibitor
分子名称: (R)-N2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpiperazin-1-yl)-N4-(tetrahydro-2H-pyran-4-yl)pyrimidine-2,4-diamine, Tyrosine-protein kinase Mer
著者Pflug, A, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Preston, M, Rawlins, P, Rivers, E, Schimpl, M, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW3
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BU of 7aw3 by Molmil
MerTK kinase domain with type 1 inhibitor from a DNA-encoded library
分子名称: 2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-N-methyl-4-(trifluoromethyl)thiazole-5-carboxamide, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
6VYC
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BU of 6vyc by Molmil
Crystal structure of WD-repeat domain of human WDR91
分子名称: UNKNOWN ATOM OR ION, WD repeat-containing protein 91
著者Halabelian, L, Hutchinson, A, Li, Y, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
登録日2020-02-26
公開日2020-03-25
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning.
J.Med.Chem., 66, 2023
6W35
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BU of 6w35 by Molmil
A new Autotaxin Inhibitor for the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using DNA-Encoded Chemistry
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide, CALCIUM ION, ...
著者Cuozzo, J.W.
登録日2020-03-09
公開日2020-07-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Novel Autotaxin Inhibitor for the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using DNA-Encoded Chemistry.
J.Med.Chem., 63, 2020
7OJY
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BU of 7ojy by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 6
分子名称: 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-oxidanyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION
著者Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
登録日2021-05-17
公開日2021-10-06
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OK1
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BU of 7ok1 by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 3
分子名称: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide
著者Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
登録日2021-05-17
公開日2021-10-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OJ6
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BU of 7oj6 by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 1
分子名称: 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide, ACETATE ION, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, ...
著者Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
登録日2021-05-14
公開日2021-10-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OJP
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BU of 7ojp by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 1
分子名称: 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, MAGNESIUM ION
著者Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
登録日2021-05-17
公開日2021-10-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.84 Å)
主引用文献Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OJQ
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BU of 7ojq by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 7
分子名称: 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase
著者Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
登録日2021-05-17
公開日2021-10-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OJW
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BU of 7ojw by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 93
分子名称: 2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
著者Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
登録日2021-05-17
公開日2021-10-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OK2
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Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 3
分子名称: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, SULFATE ION, ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide
著者Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
登録日2021-05-17
公開日2021-10-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.89 Å)
主引用文献Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OKB
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BU of 7okb by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 45
分子名称: Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, SULFATE ION, ...
著者Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
登録日2021-05-17
公開日2021-10-06
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.58 Å)
主引用文献Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OKC
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BU of 7okc by Molmil
Crystal structure of Escherichia coli LpxA in complex with compound 1
分子名称: 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, SODIUM ION
著者Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
登録日2021-05-17
公開日2021-10-06
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OKA
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BU of 7oka by Molmil
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 14
分子名称: 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-(1~{H}-imidazol-4-ylmethyl)ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, ...
著者Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
登録日2021-05-17
公開日2021-10-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.74 Å)
主引用文献Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7PKK
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LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
分子名称: (2R,4R)-1-cyclopropylcarbonyl-4-[[(2S,4S)-4-fluoranylpyrrolidin-2-yl]carbonylamino]-N-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
著者Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M.
登録日2021-08-25
公開日2022-09-07
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
To Be Published
7PHN
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BU of 7phn by Molmil
LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
分子名称: (2~{R},4~{R})-4-[[(2~{S},4~{S})-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-~{N}-[[4-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
著者Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M.
登録日2021-08-17
公開日2022-09-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
To Be Published
7PK8
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LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
分子名称: (2S,4S)-4-fluoranyl-N-[(3R,5R)-5-[[[4-[2-(4-methylphenyl)ethynyl]phenyl]carbonylamino]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
著者Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M.
登録日2021-08-25
公開日2022-09-07
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
To Be Published
7PJG
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LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
分子名称: (2R,4R)-N-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methyl]-1-(2-methylpropanoyl)-4-[[(2S,4R)-4-oxidanylpyrrolidin-2-yl]carbonylamino]pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
著者Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M.
登録日2021-08-24
公開日2022-09-07
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
To Be Published
7PHJ
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BU of 7phj by Molmil
LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
分子名称: (2~{R},4~{R})-4-[[(2~{S},4~{S})-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-~{N}-[[4-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
著者Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M.
登録日2021-08-17
公開日2022-09-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
To Be Published

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件を2024-07-10に公開中

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