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2CJI
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BU of 2cji by Molmil
Crystal structure of a Human Factor Xa inhibitor complex
Descriptor: 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Watson, N.S, Campbell, M, Chan, C, Convery, M.A, Hamblin, J.N, Kelly, H.A, King, N.P, Mason, A.M, Mitchell, C, Patel, V.K, Senger, S, Shah, G.P, Weston, H.E, Whitworth, C, Young, R.J.
Deposit date:2006-04-03
Release date:2006-05-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Design and Synthesis of Orally Active Pyrrolidin-2-One-Based Factor Xa Inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
7P6V
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BU of 7p6v by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH compound 3ag
Descriptor: Bromodomain-containing protein 4, ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)methyl)-2,3,5,6-tetrafluorobenzamido)acetamido)acetate
Authors:Chung, C.
Deposit date:2021-07-18
Release date:2021-10-06
Last modified:2021-12-29
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:One-Step Synthesis of Photoaffinity Probes for Live-Cell MS-Based Proteomics.
Chemistry, 27, 2021
7P6W
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BU of 7p6w by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH compound 3bg
Descriptor: Bromodomain-containing protein 4, ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)methyl)benzamido)acetamido)acetate
Authors:Chung, C.
Deposit date:2021-07-18
Release date:2021-10-06
Last modified:2021-12-29
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:One-Step Synthesis of Photoaffinity Probes for Live-Cell MS-Based Proteomics.
Chemistry, 27, 2021
7P6Y
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BU of 7p6y by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH compound 5ef
Descriptor: 4-benzoyl-N-(2-(2-(2-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)(methyl)amino)ethoxy)ethoxy)ethyl)-N-(2-oxo-2-((2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)amino)ethyl)benzamide, Bromodomain-containing protein 4
Authors:Chung, C.
Deposit date:2021-07-18
Release date:2021-10-06
Last modified:2021-12-29
Method:X-RAY DIFFRACTION (1.881 Å)
Cite:One-Step Synthesis of Photoaffinity Probes for Live-Cell MS-Based Proteomics.
Chemistry, 27, 2021
7POR
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BU of 7por by Molmil
PI3 kinase delta in complex with N-[2-(2-fluoro-4-{[4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)pyridin-4-yl]-2-methoxy-5-(morpholin-4-yl)pyridine-3-sulfonamide
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[2-[2-fluoranyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-yl]-2-methoxy-5-morpholin-4-yl-pyridine-3-sulfonamide
Authors:Rowland, P, Convery, M.
Deposit date:2021-09-09
Release date:2021-09-29
Last modified:2021-10-06
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
7POT
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BU of 7pot by Molmil
PI3 kinase delta in complex with N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxypyridin-3-yl]benzenesulfonamide
Descriptor: N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-pyridin-3-yl]benzenesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Rowland, P, Convery, M.
Deposit date:2021-09-09
Release date:2021-09-29
Last modified:2021-10-06
Method:X-RAY DIFFRACTION (2.391 Å)
Cite:Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
7POP
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BU of 7pop by Molmil
PI3 kinase delta in complex with 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide
Descriptor: 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Rowland, P, Convery, M.
Deposit date:2021-09-09
Release date:2021-09-29
Last modified:2021-10-06
Method:X-RAY DIFFRACTION (2.491 Å)
Cite:Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
7POS
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BU of 7pos by Molmil
PI3 kinase delta in complex with 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-(5-{3-[4-(propan-2-yl)piperazin-1-yl]prop-1-yn-1-yl}pyridin-3-yl)pyridine-3-sulfonamide
Descriptor: 5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Rowland, P, Convery, M.
Deposit date:2021-09-09
Release date:2021-09-29
Last modified:2021-10-06
Method:X-RAY DIFFRACTION (2.493 Å)
Cite:Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
8B5I
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BU of 8b5i by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one
Descriptor: (1~{R})-7,8-dimethoxy-1,3-dimethyl-1~{H}-3-benzazepin-2-one, 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ...
Authors:Chung, C.
Deposit date:2022-09-22
Release date:2022-11-30
Last modified:2022-12-07
Method:X-RAY DIFFRACTION (1.604 Å)
Cite:Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
J.Med.Chem., 65, 2022
8B5J
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BU of 8b5j by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one
Descriptor: (5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one, 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ...
Authors:Chung, C.
Deposit date:2022-09-22
Release date:2022-11-30
Last modified:2022-12-07
Method:X-RAY DIFFRACTION (1.603 Å)
Cite:Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
J.Med.Chem., 65, 2022
8B5G
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BU of 8b5g by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-3-methyl-1,3-dihydro-2H-benzo[d]azepin-2-one
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7,8-dimethoxy-3-methyl-1~{H}-3-benzazepin-2-one, ...
Authors:Chung, C.
Deposit date:2022-09-22
Release date:2022-11-30
Last modified:2022-12-07
Method:X-RAY DIFFRACTION (1.619 Å)
Cite:Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
J.Med.Chem., 65, 2022
8B5H
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BU of 8b5h by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (R)-7-((R)-1,2-dihydroxyethyl)-1,3-dimethyl-5-(1-methyl-1H-pyrazol-4-yl)-1,3-dihydro-2H-benzo[d]azepin-2-one
Descriptor: (1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one, 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, ...
Authors:Chung, C.
Deposit date:2022-09-22
Release date:2022-11-30
Last modified:2022-12-07
Method:X-RAY DIFFRACTION (1.603 Å)
Cite:Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
J.Med.Chem., 65, 2022
4YJP
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BU of 4yjp by Molmil
THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000223
Descriptor: 2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol, DIMETHYL SULFOXIDE, Tyrosine-protein kinase SYK
Authors:Somers, D.O, Neu, M.
Deposit date:2015-03-03
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
4YJU
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BU of 4yju by Molmil
THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000249
Descriptor: N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-N~4~-(1H-indazol-4-yl)-N~4~-methylpyrimidine-2,4-diamine, Tyrosine-protein kinase SYK
Authors:Somers, D.O, Neu, M, Stuckey, J.
Deposit date:2015-03-03
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
4YJT
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BU of 4yjt by Molmil
THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000233
Descriptor: GLYCEROL, N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine, Tyrosine-protein kinase SYK
Authors:Somers, D.O, Neu, M, Stuckey, J.
Deposit date:2015-03-03
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
4YJQ
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BU of 4yjq by Molmil
SYK kinase domain in complex with inhibitor GTC000224
Descriptor: 3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol, Tyrosine-protein kinase SYK
Authors:Somers, D.O, Neu, M, Stuckey, J.
Deposit date:2015-03-03
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
4YJR
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BU of 4yjr by Molmil
SYK kinase domain in complex with inhibitor GTC000225
Descriptor: 3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol, Tyrosine-protein kinase SYK
Authors:Somers, D.O, Neu, M, Stuckey, J.
Deposit date:2015-03-03
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
4YJS
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BU of 4yjs by Molmil
THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000226
Descriptor: 3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol, Tyrosine-protein kinase SYK
Authors:Somers, D.O.
Deposit date:2015-03-03
Release date:2015-09-30
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
4YJO
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BU of 4yjo by Molmil
THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000222
Descriptor: 5-chloro-N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine, GLYCEROL, Tyrosine-protein kinase SYK
Authors:Somers, D.O, Neu, M.
Deposit date:2015-03-03
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
5LYY
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BU of 5lyy by Molmil
Fragment-based inhibitors of Lipoprotein associated Phospholipase A2
Descriptor: 3-[2-(4-fluoranylphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione, Platelet-activating factor acetylhydrolase
Authors:Woolford, A, Day, P.
Deposit date:2016-09-29
Release date:2016-12-21
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2).
J. Med. Chem., 59, 2016
5LZ9
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BU of 5lz9 by Molmil
Fragment-based inhibitors of Lipoprotein associated Phospholipase A2
Descriptor: 2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase, ...
Authors:Woolford, A, Day, P.
Deposit date:2016-09-29
Release date:2016-12-21
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2).
J. Med. Chem., 59, 2016
5LZ5
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BU of 5lz5 by Molmil
Fragment-based inhibitors of Lipoprotein associated Phospholipase A2
Descriptor: 2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase
Authors:Woolford, A.J.A, Day, P.J.
Deposit date:2016-09-29
Release date:2016-12-21
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2).
J. Med. Chem., 59, 2016
5LZ4
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BU of 5lz4 by Molmil
Fragment-based inhibitors of Lipoprotein associated Phospholipase A2
Descriptor: 5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)ethoxy]-2-fluoranyl-benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase
Authors:Woolford, A, Day, P.
Deposit date:2016-09-29
Release date:2016-12-21
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2).
J. Med. Chem., 59, 2016
5LP1
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BU of 5lp1 by Molmil
CRYSTAL STRUCTURE OF HUMAN LIPOPROTEIN-ASSOCIATED PHOSPHOLIPASE A2 IN COMPLEX WITH A [1.1.1]BICYCLOPENTANE-CONTAINING INHIBITOR AT 1.91A RESOLUTION.
Descriptor: CHLORIDE ION, Platelet-activating factor acetylhydrolase, ~{N}-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxidanylidene-5~{H}-cyclopenta[d]pyrimidin-1-yl]-~{N}-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethanamide
Authors:Somers, D.
Deposit date:2016-08-11
Release date:2017-02-01
Last modified:2019-06-12
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Investigation of a Bicyclo[1.1.1]pentane as a Phenyl Replacement within an LpPLA2 Inhibitor.
ACS Med Chem Lett, 8, 2017
5LZ8
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BU of 5lz8 by Molmil
Fragment-based inhibitors of Lipoprotein associated Phospholipase A2
Descriptor: 5-[2-[(4~{S})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]-2-fluoranyl-benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase
Authors:Woolford, A, Day, P.
Deposit date:2016-09-29
Release date:2016-12-21
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2).
J. Med. Chem., 59, 2016

 

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