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8GMN
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BU of 8gmn by Molmil
Crystal structure of human C1s in complex with inhibitor
Descriptor: Complement C1s subcomponent, SULFATE ION, [4-(1-aminophthalazin-6-yl)piperazin-1-yl](2-methylphenyl)methanone
Authors:Dougan, D.R, Lane, W.
Deposit date:2023-03-26
Release date:2023-05-17
Last modified:2023-05-24
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of a Novel Series of Potent, Selective, Orally Available, and Brain-Penetrable C1s Inhibitors for Modulation of the Complement Pathway.
J.Med.Chem., 66, 2023
3TDC
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BU of 3tdc by Molmil
Crystal Structure of Human Acetyl-CoA carboxylase 2
Descriptor: 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]-3-ethylurea, Acetyl-CoA carboxylase 2 variant
Authors:Dougan, D.R, Mol, C.D.
Deposit date:2011-08-10
Release date:2011-10-12
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Design, synthesis, and structure-activity relationships of spirolactones bearing 2-ureidobenzothiophene as acetyl-CoA carboxylases inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
5JFR
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BU of 5jfr by Molmil
Potent, Reversible MetAP2 Inhibitors via Fragment Based Drug Discovery
Descriptor: 1,2-ETHANEDIOL, 7-fluoro-4-(5-methyl-3H-imidazo[4,5-b]pyridin-6-yl)-2,4-dihydropyrazolo[4,3-b]indole, DIMETHYL SULFOXIDE, ...
Authors:Dougan, D.R, Lawson, J.D.
Deposit date:2016-04-19
Release date:2016-05-25
Last modified:2016-06-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 2.
Bioorg.Med.Chem.Lett., 26, 2016
5JHU
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BU of 5jhu by Molmil
Potent, Reversible MetAP2 Inhibitors via FBDD
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, MANGANESE (II) ION, ...
Authors:Dougan, D.R.
Deposit date:2016-04-21
Release date:2016-05-25
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 1.
Bioorg.Med.Chem.Lett., 26, 2016
5JI6
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BU of 5ji6 by Molmil
Potent, Reversible MetAP2 Inhibitors via FBDD
Descriptor: 4-(3-methylpyridin-4-yl)-6-(trifluoromethyl)-1H-indazole, MANGANESE (II) ION, Methionine aminopeptidase 2, ...
Authors:Dougan, D.R, Lawson, J.D.
Deposit date:2016-04-21
Release date:2016-05-25
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 1.
Bioorg.Med.Chem.Lett., 26, 2016
4Z3V
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BU of 4z3v by Molmil
Fragment-Based Discovery of a Small Molecule Reversible Inhibitor of Bruton's Tyrosine Kinase
Descriptor: 1,2-ETHANEDIOL, 4-amino-8-(5-methyl-1H-indazol-6-yl)cinnoline-3-carboxamide, IMIDAZOLE, ...
Authors:Dougan, D.R.
Deposit date:2015-03-31
Release date:2015-07-01
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 58, 2015
4ZLZ
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BU of 4zlz by Molmil
Crystal Structure of Bruton's Tyrosine Kinase in complex with a substituted Cinnoline
Descriptor: 4-amino-8-(4-methylpyridin-3-yl)cinnoline-3-carboxamide, DIMETHYL SULFOXIDE, IMIDAZOLE, ...
Authors:Dougan, D.R.
Deposit date:2015-05-01
Release date:2015-07-01
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 58, 2015
4ZLY
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BU of 4zly by Molmil
Crystal Structure of Bruton's Tyrosine Kinase bound to a Cinnoline Fragment
Descriptor: 4-aminocinnoline-3-carboxamide, DIMETHYL SULFOXIDE, IMIDAZOLE, ...
Authors:Dougan, D.R.
Deposit date:2015-05-01
Release date:2015-07-01
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 58, 2015
6XIH
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BU of 6xih by Molmil
Structure-guided optimization of a novel class of ASK1 inhibitors with increased sp3 character and an exquisite selectivity profile
Descriptor: (2R)-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}oxane-2-carboxamide, Mitogen-activated protein kinase kinase kinase 5
Authors:Dougan, D.R.
Deposit date:2020-06-19
Release date:2020-08-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure-guided optimization of a novel class of ASK1 inhibitors with increased sp3character and an exquisite selectivity profile.
Bioorg.Med.Chem.Lett., 30, 2020
4HY5
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BU of 4hy5 by Molmil
Crystal structure of cIAP1 BIR3 bound to T3256336
Descriptor: (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Dougan, D.R, Snell, G.P.
Deposit date:2012-11-13
Release date:2013-01-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.752 Å)
Cite:Design and Synthesis of Potent Inhibitor of Apoptosis (IAP) Proteins Antagonists Bearing an Octahydropyrrolo[1,2-a]pyrazine Scaffold as a Novel Proline Mimetic.
J.Med.Chem., 56, 2013
4HY4
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BU of 4hy4 by Molmil
Crystal structure of cIAP1 BIR3 bound to T3170284
Descriptor: (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Dougan, D.R, Mol, C.D, Snell, G.P.
Deposit date:2012-11-12
Release date:2013-01-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.249 Å)
Cite:Design and Synthesis of Potent Inhibitor of Apoptosis (IAP) Proteins Antagonists Bearing an Octahydropyrrolo[1,2-a]pyrazine Scaffold as a Novel Proline Mimetic.
J.Med.Chem., 56, 2013
4L6S
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BU of 4l6s by Molmil
PARP complexed with benzo[1,4]oxazin-3-one inhibitor
Descriptor: (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one, Poly [ADP-ribose] polymerase 1
Authors:Dougan, D.R, Mol, C.D, Lawson, J.D.
Deposit date:2013-06-12
Release date:2013-08-07
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of novel benzo[b][1,4]oxazin-3(4H)-ones as poly(ADP-ribose)polymerase inhibitors
Bioorg.Med.Chem.Lett., 23, 2013
4LGE
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BU of 4lge by Molmil
Crystal structure of clAP1 BIR3 bound to T3261256
Descriptor: (4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Dougan, D.R.
Deposit date:2013-06-27
Release date:2013-08-28
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Design, stereoselective synthesis, and biological evaluation of novel tri-cyclic compounds as inhibitor of apoptosis proteins (IAP) antagonists.
Bioorg.Med.Chem., 21, 2013
4LGU
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BU of 4lgu by Molmil
Crystal structure of clAP1 BIR3 bound to T3226692
Descriptor: (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Dougan, D.R, Mol, C.D, Snell, G.P.
Deposit date:2013-06-28
Release date:2013-08-28
Last modified:2022-12-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design, stereoselective synthesis, and biological evaluation of novel tri-cyclic compounds as inhibitor of apoptosis proteins (IAP) antagonists.
Bioorg.Med.Chem., 21, 2013
3MBL
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BU of 3mbl by Molmil
Crystal Structure of the human mitogen-activated protein kinase kinase 1 (MEK 1) in complex with ligand and MgADP
Descriptor: 5-acetyl-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1-methyl-1H-pyrrole-3-carboxamide, ADENOSINE-5'-DIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ...
Authors:Dougan, D.R, Mol, C.D.
Deposit date:2010-03-25
Release date:2010-07-28
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-based design and synthesis of pyrrole derivatives as MEK inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3PP1
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BU of 3pp1 by Molmil
Crystal Structure of the Human Mitogen-activated protein kinase kinase 1 (MEK 1) in complex with ligand and MgATP
Descriptor: 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Dougan, D.R.
Deposit date:2010-11-23
Release date:2011-02-23
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of TAK-733, a potent and selective MEK allosteric site inhibitor for the treatment of cancer.
Bioorg.Med.Chem.Lett., 21, 2011
5UOR
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BU of 5uor by Molmil
Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure
Descriptor: 6-{[(2S)-4-methylmorpholin-2-yl]methoxy}-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase 5, SULFATE ION
Authors:Dougan, D.R.
Deposit date:2017-02-01
Release date:2017-06-07
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.
ACS Med Chem Lett, 8, 2017
5USQ
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BU of 5usq by Molmil
ALK-5 kinase inhibitor complex
Descriptor: N-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine, TGF-beta receptor type-1
Authors:Dougan, D.R, Lawson, J.D.
Deposit date:2017-02-13
Release date:2017-04-12
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Design, synthesis and optimization of 7-substituted-pyrazolo[4,3-b]pyridine ALK5 (activin receptor-like kinase 5) inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5UP3
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BU of 5up3 by Molmil
Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure
Descriptor: 2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase 5
Authors:Dougan, D.R.
Deposit date:2017-02-01
Release date:2017-06-07
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.
ACS Med Chem Lett, 8, 2017
7N5X
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BU of 7n5x by Molmil
Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor
Descriptor: 5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, DIMETHYL SULFOXIDE, IMIDAZOLE, ...
Authors:Dougan, D.R, Lawson, J.D.
Deposit date:2021-06-07
Release date:2021-09-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
7N5Y
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BU of 7n5y by Molmil
Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase Inhibitor
Descriptor: 5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, DIMETHYL SULFOXIDE, IMIDAZOLE, ...
Authors:Dougan, D.R, Lawson, J.D.
Deposit date:2021-06-07
Release date:2021-09-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
7N5O
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BU of 7n5o by Molmil
Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor
Descriptor: 1,2-ETHANEDIOL, 5-(1H-benzimidazol-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, IMIDAZOLE, ...
Authors:Dougan, D.R, Lawson, J.D.
Deposit date:2021-06-06
Release date:2021-09-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
7N5R
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BU of 7n5r by Molmil
Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor
Descriptor: 1,2-ETHANEDIOL, 5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one, DIMETHYL SULFOXIDE, ...
Authors:Dougan, D.R, Lawson, J.D.
Deposit date:2021-06-06
Release date:2021-09-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
5V24
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BU of 5v24 by Molmil
Structure-based drug design of novel ASK1 inhibitors using a fully integrated lead optimization strategy
Descriptor: 2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-yl)-1,3-thiazole-4-carboxamide, Mitogen-activated protein kinase kinase kinase 5
Authors:Dougan, D.R, Lawson, J.D.
Deposit date:2017-03-02
Release date:2017-03-29
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-based drug design of novel ASK1 inhibitors using an integrated lead optimization strategy.
Bioorg. Med. Chem. Lett., 27, 2017
5UOX
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BU of 5uox by Molmil
Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure
Descriptor: 2-(6-{4-[(2R)-1-hydroxypropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-6-[(propan-2-yl)oxy]-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase 5
Authors:Dougan, D.R.
Deposit date:2017-02-01
Release date:2017-06-07
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.
ACS Med Chem Lett, 8, 2017

 

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