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4F08
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BU of 4f08 by Molmil
Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2
Descriptor: 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2
Authors:Murray, J.M.
Deposit date:2012-05-03
Release date:2012-07-04
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Discovery and Optimization of C-2 Methyl Imidazopyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2.
J.Med.Chem., 55, 2012
4F09
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BU of 4f09 by Molmil
Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2
Descriptor: 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2
Authors:Murray, J.M.
Deposit date:2012-05-03
Release date:2012-07-04
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery and Optimization of C-2 Methyl Imidazopyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2.
J.Med.Chem., 55, 2012
6RSE
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BU of 6rse by Molmil
Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
Descriptor: Tyrosine-protein kinase JAK1, methyl ~{N}-[4-aminocarbonyl-1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[(4-ethenyl-2-fluoranyl-5-oxidanyl-phenyl)methyl]-3-fluoranyl-piperidin-4-yl]pyrazol-3-yl]carbamate
Authors:Brown, D.G, Lupardus, P.J.
Deposit date:2019-05-21
Release date:2020-07-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
To Be Published
6RSH
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BU of 6rsh by Molmil
Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
Descriptor: 1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide, Tyrosine-protein kinase JAK1
Authors:Brown, D.G, Lupardus, P.J.
Deposit date:2019-05-21
Release date:2020-07-08
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
To Be Published
6RSB
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BU of 6rsb by Molmil
Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
Descriptor: 1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoranyl-piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide, Tyrosine-protein kinase JAK1
Authors:Brown, D.G, Lupardus, P.J.
Deposit date:2019-05-21
Release date:2020-07-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
To Be Published
6RSC
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BU of 6rsc by Molmil
Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
Descriptor: 1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide, Tyrosine-protein kinase JAK1
Authors:Brown, D.G, Lupardus, P.J.
Deposit date:2019-05-21
Release date:2020-07-08
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
To Be Published
6RSD
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BU of 6rsd by Molmil
Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
Descriptor: 1-[4-(cyanomethyl)-1-[(3-oxidanyl-4-phenyl-phenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide, Tyrosine-protein kinase JAK1
Authors:Brown, D.G, Lupardus, P.J.
Deposit date:2019-05-21
Release date:2020-07-08
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
To Be Published
4O12
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BU of 4o12 by Molmil
Structural and Biochemical Analyses of the Catalysis and Potency Impact of Inhibitor Phosphoribosylation by Human Nicotinamide Phosphoribosyltransferase
Descriptor: 2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
Authors:Oh, A, Wang, W.
Deposit date:2013-12-14
Release date:2014-06-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.498 Å)
Cite:Structural and biochemical analyses of the catalysis and potency impact of inhibitor phosphoribosylation by human nicotinamide phosphoribosyltransferase.
Chembiochem, 15, 2014
7UMW
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BU of 7umw by Molmil
Crystal structure of E. Coli FabI in complex with NAD and Fabimycin ((S,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide)
Descriptor: (2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, Enoyl-[acyl-carrier-protein] reductase [NADH] FabI, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Hajian, B.
Deposit date:2022-04-08
Release date:2022-12-14
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections
Acs Cent.Sci., 8, 2022
7UMX
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BU of 7umx by Molmil
Crystal structure of Acinetobacter baumannii FabI in complex with NAD and (R,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide
Descriptor: (2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Hajian, B.
Deposit date:2022-04-08
Release date:2023-02-15
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections
Acs Cent.Sci., 8, 2022
7UM8
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BU of 7um8 by Molmil
Crystal structure of E. Coli FabI in complex with NAD and (R,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide
Descriptor: (2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, Enoyl-[acyl-carrier-protein] reductase [NADH] FabI, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Hajian, B.
Deposit date:2022-04-06
Release date:2023-02-15
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections
Acs Cent.Sci., 8, 2022
7UMY
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BU of 7umy by Molmil
Crystal structure of Acinetobacter baumannii FabI in complex with NAD and Fabimycin ((S,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide)
Descriptor: (2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Hajian, B.
Deposit date:2022-04-08
Release date:2023-02-15
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections
Acs Cent.Sci., 8, 2022
4FK6
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BU of 4fk6 by Molmil
JAK1 kinase (JH1 domain) in complex with compound 72
Descriptor: N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide, Tyrosine-protein kinase JAK1
Authors:Eigenbrot, C, Steffek, M.
Deposit date:2012-06-12
Release date:2012-11-07
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-based discovery of C-2 substituted imidazo-pyrrolopyridine JAK1 inhibitors with improved selectivity over JAK2.
Bioorg.Med.Chem.Lett., 22, 2012
4I5C
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BU of 4i5c by Molmil
The Jak1 kinase domain in complex with inhibitor
Descriptor: 1,2-ETHANEDIOL, 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile, Tyrosine-protein kinase JAK1
Authors:Fong, R, Lupardus, P.J.
Deposit date:2012-11-28
Release date:2013-05-22
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel triazolo-pyrrolopyridines as inhibitors of Janus kinase 1.
Bioorg.Med.Chem.Lett., 23, 2013
4E4L
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BU of 4e4l by Molmil
JAK1 kinase (JH1 domain) in complex with compound 30
Descriptor: 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1
Authors:Eigenbrot, C.
Deposit date:2012-03-13
Release date:2012-05-30
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E4M
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BU of 4e4m by Molmil
JAK2 kinase (JH1 domain) in complex with compound 30
Descriptor: 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2
Authors:Eigenbrot, C.
Deposit date:2012-03-13
Release date:2012-05-30
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E5W
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BU of 4e5w by Molmil
JAK1 kinase (JH1 domain) in complex with compound 26
Descriptor: DI(HYDROXYETHYL)ETHER, Tyrosine-protein kinase JAK1, [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone
Authors:Murray, J.M.
Deposit date:2012-03-14
Release date:2012-05-30
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E6D
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BU of 4e6d by Molmil
JAK2 kinase (JH1 domain) triple mutant in complex with compound 7
Descriptor: 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile, GLYCEROL, Tyrosine-protein kinase JAK2
Authors:Murray, J.M.
Deposit date:2012-03-15
Release date:2012-05-30
Last modified:2023-03-01
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E4N
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BU of 4e4n by Molmil
JAK1 kinase (JH1 domain) in complex with compound 49
Descriptor: Tyrosine-protein kinase JAK1, tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate
Authors:Eigenbrot, C.
Deposit date:2012-03-13
Release date:2012-05-30
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E6Q
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BU of 4e6q by Molmil
JAK2 kinase (JH1 domain) triple mutant in complex with compound 12
Descriptor: 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2
Authors:Murray, J.M.
Deposit date:2012-03-15
Release date:2012-05-30
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (1.948 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4LMN
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BU of 4lmn by Molmil
Crystal Structure of MEK1 kinase bound to GDC0973
Descriptor: Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
Authors:Ultsch, M.H.
Deposit date:2013-07-10
Release date:2013-08-07
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Mechanism of MEK inhibition determines efficacy in mutant KRAS- versus BRAF-driven cancers.
Nature, 501, 2013
4K6Z
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BU of 4k6z by Molmil
The Jak1 kinase domain in complex with compound 37
Descriptor: (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile, Tyrosine-protein kinase JAK1
Authors:Fong, R, Lupardus, P.J.
Deposit date:2013-04-16
Release date:2013-10-02
Last modified:2013-10-23
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4K77
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BU of 4k77 by Molmil
JAK1 kinase (JH1 domain) in complex with compound 6
Descriptor: 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one, Tyrosine-protein kinase JAK1
Authors:Eigenbrot, C, Shia, S.
Deposit date:2013-04-16
Release date:2013-10-02
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4O0Z
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BU of 4o0z by Molmil
Structural and Biochemical Analyses of the Catalysis and Potency Impact of Inhibitor Phosphoribosylation by Human Nicotinamide Phosphoribosyltransferase
Descriptor: N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-6-carboxamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
Authors:Oh, A, Wang, W.
Deposit date:2013-12-14
Release date:2014-06-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.049 Å)
Cite:Structural and biochemical analyses of the catalysis and potency impact of inhibitor phosphoribosylation by human nicotinamide phosphoribosyltransferase.
Chembiochem, 15, 2014
4O10
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BU of 4o10 by Molmil
Structural and Biochemical Analyses of the Catalysis and Potency Impact of Inhibitor Phosphoribosylation by Human Nicotinamide Phosphoribosyltransferase
Descriptor: 1,2-ETHANEDIOL, N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide, Nicotinamide phosphoribosyltransferase, ...
Authors:Oh, A, Wang, W.
Deposit date:2013-12-14
Release date:2014-06-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structural and biochemical analyses of the catalysis and potency impact of inhibitor phosphoribosylation by human nicotinamide phosphoribosyltransferase.
Chembiochem, 15, 2014

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