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5L3A
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BU of 5l3a by Molmil
Fragment-based discovery of 6-arylindazole JAK inhibitors
Descriptor: Tyrosine-protein kinase JAK2, ~{N}-(1~{H}-indazol-4-yl)methanesulfonamide
Authors:Soerensen, M.D, Dack, K.N, Greve, D.R, Ritzen, A.
Deposit date:2016-04-06
Release date:2016-04-27
Last modified:2019-10-23
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Fragment-Based Discovery of 6-Arylindazole JAK Inhibitors.
Acs Med.Chem.Lett., 7, 2016
7AMG
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BU of 7amg by Molmil
IL-17A in complex with small molecule modulators
Descriptor: (3~{R})-4-[4-[[(2~{S})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]phenyl]-3-[[(2~{S})-3-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethanoylamino]butanoyl]amino]butanoic acid, Interleukin-17A
Authors:Hakansson, M, Kimbung, R, Logan, D, Walse, U.B, de Groot, M.J, Andrews, M.D, Dack, K.N, Lambert, M.
Deposit date:2020-10-08
Release date:2022-04-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.18 Å)
Cite:Discovery of an Oral, Rule of 5 Compliant, Interleukin 17A Protein-Protein Interaction Modulator for the Potential Treatment of Psoriasis and Other Inflammatory Diseases.
J.Med.Chem., 65, 2022
7AMA
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BU of 7ama by Molmil
IL-17A in complex with small molecule modulators
Descriptor: Interleukin-17A, ~{N}-[(2~{S})-1,1-dicyclopropyl-3-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)phenyl]amino]-3-oxidanylidene-propan-2-yl]-2-propan-2-yl-pyrazole-3-carboxamide
Authors:Hakansson, M, Kimbung, R, Logan, D, Walse, U.B, de Groot, M.J, Andrews, M.D, Dack, K.N, Lambert, M.
Deposit date:2020-10-08
Release date:2022-04-20
Last modified:2022-08-10
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Discovery of an Oral, Rule of 5 Compliant, Interleukin 17A Protein-Protein Interaction Modulator for the Potential Treatment of Psoriasis and Other Inflammatory Diseases.
J.Med.Chem., 65, 2022
2YB9
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BU of 2yb9 by Molmil
Crystal Structure of Human Neutral Endopeptidase complexed with a heteroarylalanine diacid.
Descriptor: HETEROARYLALANINE 5-PHENYL OXAZOLE, NEPRILYSIN, ZINC ION
Authors:Glossop, M.S, Bazin, R.J, Dack, K.N, Done, S, Fox, D.N.A, MacDonald, G.A, Mills, M, Owen, D.R, Phillips, C, Reeves, K.A, Ringer, T.J, Strang, R.S, Watson, C.A.L.
Deposit date:2011-03-02
Release date:2011-05-25
Last modified:2011-11-02
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Synthesis and Evaluation of Heteroarylalanine Diacids as Potent and Selective Neutral Endopeptidase Inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
2YHV
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BU of 2yhv by Molmil
Structure of L1196M Mutant Anaplastic Lymphoma Kinase
Descriptor: ALK TYROSINE KINASE RECEPTOR
Authors:McTigue, M, Deng, Y, Liu, W, Brooun, A.
Deposit date:2011-05-06
Release date:2011-05-18
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
2YFX
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BU of 2yfx by Molmil
Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib
Descriptor: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, TYROSINE-PROTEIN KINASE RECEPTOR
Authors:McTigue, M, Deng, Y, Liu, W, Brooun, A.
Deposit date:2011-04-08
Release date:2011-05-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
4ANL
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BU of 4anl by Molmil
Structure of G1269A Mutant Anaplastic Lymphoma Kinase
Descriptor: ALK TYROSINE KINASE RECEPTOR
Authors:McTigue, M, Deng, Y, Liu, W, Brooun, A.
Deposit date:2012-03-20
Release date:2013-03-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
4ANQ
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BU of 4anq by Molmil
Structure of G1269A Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib
Descriptor: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR
Authors:McTigue, M, Deng, Y, Liu, W, Brooun, A.
Deposit date:2012-03-21
Release date:2013-03-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
4CCU
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BU of 4ccu by Molmil
Structure of the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy) pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol
Descriptor: 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol, ALK TYROSINE KINASE RECEPTOR
Authors:McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A.
Deposit date:2013-10-28
Release date:2014-01-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
4CCB
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BU of 4ccb by Molmil
Structure of the Human Anaplastic Lymphoma Kinase in Complex with 3-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)-5-(5-methyl-1H- pyrazol-4-yl)pyridin-2-amine
Descriptor: 3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR
Authors:McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A.
Deposit date:2013-10-21
Release date:2014-01-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
4CD0
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BU of 4cd0 by Molmil
Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2- yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propane-1,2-diol
Descriptor: (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol, ALK TYROSINE KINASE RECEPTOR
Authors:McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A.
Deposit date:2013-10-29
Release date:2014-01-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
3T3Y
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BU of 3t3y by Molmil
Crystal structure of AlkB in complex with Fe(III) and 2-(3-hydroxypicolinomido)acetic acid
Descriptor: Alpha-ketoglutarate-dependent dioxygenase AlkB, FE (III) ION, N-[(3-hydroxypyridin-2-yl)carbonyl]glycine
Authors:Aik, W.S, McDonough, M.A, Schofield, C.J.
Deposit date:2011-07-25
Release date:2012-03-07
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Dynamic combinatorial mass spectrometry leads to inhibitors of a 2-oxoglutarate-dependent nucleic Acid demethylase.
J.Med.Chem., 55, 2012
3T4H
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BU of 3t4h by Molmil
Crystal Structure of AlkB in complex with Fe(III) and N-Oxalyl-S-(3-nitrobenzyl)-L-cysteine
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Alpha-ketoglutarate-dependent dioxygenase AlkB, FE (III) ION, ...
Authors:Ma, J, Aik, W.S, McDonough, M.A, Schofield, C.J.
Deposit date:2011-07-26
Release date:2012-03-07
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Dynamic combinatorial mass spectrometry leads to inhibitors of a 2-oxoglutarate-dependent nucleic Acid demethylase.
J.Med.Chem., 55, 2012
3T4V
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BU of 3t4v by Molmil
Crystal Structure of AlkB in complex with Fe(III) and N-Oxalyl-S-(2-napthalenemethyl)-L-cysteine
Descriptor: Alpha-ketoglutarate-dependent dioxygenase AlkB, FE (III) ION, GLYCEROL, ...
Authors:Aik, W.S, McDonough, M.A, Schofield, C.J.
Deposit date:2011-07-26
Release date:2012-03-07
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.732 Å)
Cite:Dynamic combinatorial mass spectrometry leads to inhibitors of a 2-oxoglutarate-dependent nucleic Acid demethylase.
J.Med.Chem., 55, 2012

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