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5J79
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BU of 5j79 by Molmil
The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, Compound 3 complex
Descriptor: 4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol, Receptor-interacting serine/threonine-protein kinase 2, SULFATE ION
Authors:Convery, M.A, Casillas, L.N, Haile, P.A, Votta, B.J, Lakdawala, A.S.
Deposit date:2016-04-06
Release date:2016-05-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:The Identification and Pharmacological Characterization of 6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a Highly Potent and Selective Inhibitor of RIP2 Kinase.
J.Med.Chem., 59, 2016
5J7B
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BU of 5j7b by Molmil
The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, GSK583 complex
Descriptor: 6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine, Receptor-interacting serine/threonine-protein kinase 2
Authors:Convery, M.A, Casillas, L.N, Haile, P.A, Votta, B.J, Lakdawala, A.S.
Deposit date:2016-04-06
Release date:2016-05-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:The Identification and Pharmacological Characterization of 6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a Highly Potent and Selective Inhibitor of RIP2 Kinase.
J.Med.Chem., 59, 2016
5AR5
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BU of 5ar5 by Molmil
RIP2 Kinase Catalytic Domain (1 - 310) complex with Benzimidazole
Descriptor: 2-(2-(4-CHLOROPHENYL)-1H-IMIDAZOL-5-YL)-N,1-BIS(2-METHOXYETHYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDE, CALCIUM ION, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2
Authors:Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L.
Deposit date:2015-09-24
Release date:2015-10-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity.
Bioorg.Med.Chem., 23, 2015
5AR3
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BU of 5ar3 by Molmil
RIP2 Kinase Catalytic Domain (1 - 310) complex with AMP-PCP
Descriptor: MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2
Authors:Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L.
Deposit date:2015-09-23
Release date:2015-10-21
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (3.23 Å)
Cite:Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity.
Bioorg.Med.Chem., 23, 2015
5AR2
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BU of 5ar2 by Molmil
RIP2 Kinase Catalytic Domain (1 - 310)
Descriptor: CALCIUM ION, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2
Authors:Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L.
Deposit date:2015-09-23
Release date:2015-10-21
Last modified:2015-12-09
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity.
Bioorg.Med.Chem., 23, 2015
5AR7
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BU of 5ar7 by Molmil
RIP2 Kinase Catalytic Domain (1 - 310) complex with Biaryl Urea
Descriptor: 1-(5-TERT-BUTYL-1,2-OXAZOL-3-YL)-3-(4-PYRIDIN-4-YLOXYPHENYL)UREA, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2
Authors:Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L.
Deposit date:2015-09-24
Release date:2015-10-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity.
Bioorg.Med.Chem., 23, 2015
5AR8
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BU of 5ar8 by Molmil
RIP2 Kinase Catalytic Domain (1 - 310) complex with Biphenylsulfonamide
Descriptor: 2,6-bis(fluoranyl)-N-[3-[5-[2-[(3-methylsulfonylphenyl)amino]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2
Authors:Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L.
Deposit date:2015-09-24
Release date:2015-10-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity.
Bioorg.Med.Chem., 23, 2015
5AR4
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BU of 5ar4 by Molmil
RIP2 Kinase Catalytic Domain (1 - 310) complex with SB-203580
Descriptor: 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2
Authors:Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L.
Deposit date:2015-09-24
Release date:2015-10-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity.
Bioorg.Med.Chem., 23, 2015
6HMX
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BU of 6hmx by Molmil
RIP2 Kinase Catalytic Domain complex with N(4,5dimethyl1Hpyrazol3yl)7methoxy6(2methylpropane2sulfonyl)quinolin4amine
Descriptor: 6-~{tert}-butylsulfonyl-~{N}-(3,4-dimethyl-1~{H}-pyrazol-5-yl)-7-methoxy-quinolin-4-amine, Receptor-interacting serine/threonine-protein kinase 2
Authors:Convery, M.A, Haile, P.A.
Deposit date:2018-09-13
Release date:2018-11-07
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Identification of Quinoline-Based RIP2 Kinase Inhibitors with an Improved Therapeutic Index to the hERG Ion Channel.
ACS Med Chem Lett, 9, 2018
6UL8
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BU of 6ul8 by Molmil
RIP2 kinase catalytic domain complex with (5S,6S,8R)-2-(benzo[d]thiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide
Descriptor: (5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide, CALCIUM ION, Receptor-interacting serine/threonine-protein kinase 2
Authors:Shewchuk, L.M, Convery, M.A.
Deposit date:2019-10-07
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Discovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
6RN8
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BU of 6rn8 by Molmil
RIP2 Kinase Catalytic Domain complex with 2(4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl)oxy)ethyl phosphate
Descriptor: 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate, CALCIUM ION, Receptor-interacting serine/threonine-protein kinase 2
Authors:Convery, M.A, Haile, P.A.
Deposit date:2019-05-08
Release date:2019-07-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases.
J.Med.Chem., 62, 2019
6RNA
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BU of 6rna by Molmil
RIP2 Kinase Catalytic Domain complex with 2({4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl}oxy)ethan1ol
Descriptor: 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol, Receptor-interacting serine/threonine-protein kinase 2
Authors:Convery, M.A, Haile, P.A.
Deposit date:2019-05-08
Release date:2019-07-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases.
J.Med.Chem., 62, 2019
6SZE
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BU of 6sze by Molmil
RIP2 Kinase Catalytic Domain complex with 5-Amino-1-Phenylpyrazole-4-Carboxamide.
Descriptor: 5-Amino-1-Phenylpyrazole-4-Carboxamide, CALCIUM ION, Receptor-interacting serine/threonine-protein kinase 2
Authors:Convery, M.A, Charnley, A.K, Shewchuk, L.
Deposit date:2019-10-02
Release date:2019-10-23
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (2.94 Å)
Cite:Discovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
6SZJ
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BU of 6szj by Molmil
RIP2 Kinase Catalytic Domain complex with 5amino1tertbutyl3(3methoxyphenyl)1H pyrazole4carboxamide.
Descriptor: 5-amino-1-~{tert}-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxamide, CALCIUM ION, Receptor-interacting serine/threonine-protein kinase 2
Authors:Convery, M.A, Charnley, A.K, Shewchuk, L.
Deposit date:2019-10-02
Release date:2019-12-04
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Discovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors.
Acs Med.Chem.Lett., 10, 2019

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