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6Q7D
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BU of 6q7d by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL13
Descriptor: 3-[[4-imidazol-1-yl-6-(4-oxidanylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H.
Deposit date:2018-12-13
Release date:2020-01-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (0.978 Å)
Cite:Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
To Be Published
6Q7B
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BU of 6q7b by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL09
Descriptor: 3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H.
Deposit date:2018-12-13
Release date:2020-01-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.009 Å)
Cite:Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
To Be Published
6FNG
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Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with an isomer of NVP-BHG712
Descriptor: 1,2-ETHANEDIOL, 4-methyl-3-[(2-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H.
Deposit date:2018-02-04
Release date:2018-08-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.038 Å)
Cite:NVP-BHG712: Effects of Regioisomers on the Affinity and Selectivity toward the EPHrin Family.
ChemMedChem, 13, 2018
6Q7G
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BU of 6q7g by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATHA01
Descriptor: 3-[(4-imidazol-1-yl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H.
Deposit date:2018-12-13
Release date:2020-01-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.047 Å)
Cite:Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
To Be Published
6Q7C
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Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL11
Descriptor: 3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H.
Deposit date:2018-12-13
Release date:2020-01-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.049 Å)
Cite:Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
To Be Published
6FNK
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BU of 6fnk by Molmil
Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase with a pyrazolo[3,4-d]pyrimidine fragment of NVP-BHG712
Descriptor: 1,2-ETHANEDIOL, 1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-amine, Ephrin type-B receptor 4
Authors:Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Saxena, K, Schwalbe, H.
Deposit date:2018-02-04
Release date:2018-08-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.049 Å)
Cite:NVP-BHG712: Effects of Regioisomers on the Affinity and Selectivity toward the EPHrin Family.
ChemMedChem, 13, 2018
6Q7E
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BU of 6q7e by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL14
Descriptor: 3-[[4-imidazol-1-yl-6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H.
Deposit date:2018-12-13
Release date:2020-01-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.059 Å)
Cite:Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
To Be Published
2QOL
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BU of 2qol by Molmil
Human EphA3 kinase and juxtamembrane region, Y596:Y602:S768G triple mutant
Descriptor: Ephrin receptor
Authors:Davis, T, Walker, J.R, Newman, E.M, Mackenzie, F, Butler-Cole, C, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC)
Deposit date:2007-07-20
Release date:2007-08-28
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.07 Å)
Cite:Autoregulation by the Juxtamembrane Region of the Human Ephrin Receptor Tyrosine Kinase A3 (EphA3).
Structure, 16, 2008
8A27
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BU of 8a27 by Molmil
EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide
Descriptor: (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide, 1,2-ETHANEDIOL, Epidermal growth factor receptor, ...
Authors:Kuglstatter, A, Ehler, A.
Deposit date:2022-06-02
Release date:2022-10-19
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.07 Å)
Cite:Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
5P9J
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BU of 5p9j by Molmil
BTK1 COCRYSTALLIZED WITH IBRUTINIB
Descriptor: 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Tyrosine-protein kinase BTK
Authors:Gardberg, A.S.
Deposit date:2016-09-20
Release date:2017-05-24
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling.
Mol. Pharmacol., 91, 2017
5NKF
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BU of 5nkf by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3b
Descriptor: Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)-5-(trifluoromethyl)phenyl]amino]-1,3-thiazole-5-carboxamide
Authors:Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2017-03-31
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.099 Å)
Cite:Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
5NKG
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BU of 5nkg by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3d
Descriptor: Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-ethyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide
Authors:Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2017-03-31
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
6DI1
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BU of 6di1 by Molmil
CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT FRAGMENT LIGAND
Descriptor: 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide, Tyrosine-protein kinase BTK
Authors:Jiang, X.
Deposit date:2018-05-22
Release date:2018-10-17
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk.
Bioorg. Med. Chem. Lett., 28, 2018
8A2D
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BU of 8a2d by Molmil
EGFR kinase domain (L858R/V948R) in complex with 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-thiazol-2-yl-acetamide
Descriptor: (2R)-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)ethanamide, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Kuglstatter, A, Ehler, A.
Deposit date:2022-06-03
Release date:2022-10-19
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
5P9I
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BU of 5p9i by Molmil
BTK1 SOAKED WITH IBRUTINIB-Rev
Descriptor: 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK
Authors:Gardberg, A.S.
Deposit date:2016-09-20
Release date:2017-05-24
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling.
Mol. Pharmacol., 91, 2017
6HRP
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BU of 6hrp by Molmil
CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-3,4-dihydroisoquinolin-1-one
Descriptor: 6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one, Tyrosine-protein kinase BTK
Authors:Janson, C, Kuglstatter, A.
Deposit date:2018-09-28
Release date:2019-03-20
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:A potent seven-membered cyclic BTK (Bruton's tyrosine Kinase) chiral inhibitor conceived by structure-based drug design to lock its bioactive conformation.
Bioorg.Med.Chem.Lett., 29, 2019
8BOM
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BU of 8bom by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 14
Descriptor: Ephrin type-A receptor 2, ~{N}-(3-methoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Authors:Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H.
Deposit date:2022-11-15
Release date:2023-03-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Chemistry, 29, 2023
6HES
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BU of 6hes by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative AT050
Descriptor: 1,2-ETHANEDIOL, 4-methyl-3-[(2-pyridin-3-ylquinazolin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H.
Deposit date:2018-08-20
Release date:2019-08-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.128 Å)
Cite:Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
To Be Published
6E4F
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BU of 6e4f by Molmil
Crystal structure of ARQ 531 in complex with the kinase domain of BTK
Descriptor: 1,2-ETHANEDIOL, 1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol, IMIDAZOLE, ...
Authors:Eathiraj, S.
Deposit date:2018-07-17
Release date:2018-09-05
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:The BTK Inhibitor ARQ 531 Targets Ibrutinib-Resistant CLL and Richter Transformation.
Cancer Discov, 8, 2018
2QOD
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BU of 2qod by Molmil
Human EphA3 kinase and juxtamembrane region, Y602F mutant
Descriptor: Ephrin receptor
Authors:Davis, T, Walker, J.R, Newman, E.M, Mackenzie, F, Butler-Cole, C, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC)
Deposit date:2007-07-20
Release date:2007-08-21
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Autoregulation by the Juxtamembrane Region of the Human Ephrin Receptor Tyrosine Kinase A3 (EphA3).
Structure, 16, 2008
6FNM
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BU of 6fnm by Molmil
Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase with Dasatinib
Descriptor: Ephrin type-B receptor 4, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE
Authors:Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Saxena, K, Schwalbe, H.
Deposit date:2018-02-04
Release date:2018-08-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.157 Å)
Cite:NVP-BHG712: Effects of Regioisomers on the Affinity and Selectivity toward the EPHrin Family.
ChemMedChem, 13, 2018
4RFZ
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BU of 4rfz by Molmil
Crystal structure of BTK kinase domain complexed with 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]isoquinolin-1-one
Descriptor: 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK
Authors:Kuglstatter, A, Wong, A.
Deposit date:2014-09-29
Release date:2014-12-24
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold.
Bioorg.Med.Chem.Lett., 25, 2015
2QOF
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BU of 2qof by Molmil
Human EphA3 kinase and juxtamembrane region, Y596F mutant
Descriptor: BETA-MERCAPTOETHANOL, Ephrin receptor
Authors:Davis, T, Walker, J.R, Newman, E.M, Mackenzie, F, Butler-Cole, C, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC)
Deposit date:2007-07-20
Release date:2007-08-21
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Autoregulation by the Juxtamembrane Region of the Human Ephrin Receptor Tyrosine Kinase A3 (EphA3).
Structure, 16, 2008
4R1V
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BU of 4r1v by Molmil
Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors
Descriptor: 3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile, GAMMA-BUTYROLACTONE, Hepatocyte growth factor receptor
Authors:Blaukat, A, Bladt, F, Friese-Hamim, M, Knuehl, C, Fittschen, C, Graedler, U, Meyring, M, Dorsch, D, Stieber, F, Schadt, O.
Deposit date:2014-08-07
Release date:2015-03-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
2QOK
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BU of 2qok by Molmil
Human EphA3 kinase and juxtamembrane region, Y596F:Y602F:S768A triple mutant
Descriptor: BETA-MERCAPTOETHANOL, Ephrin receptor
Authors:Davis, T, Walker, J.R, Newman, E.M, Mackenzie, F, Butler-Cole, C, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC)
Deposit date:2007-07-20
Release date:2007-08-28
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Autoregulation by the Juxtamembrane Region of the Human Ephrin Receptor Tyrosine Kinase A3 (EphA3).
Structure, 16, 2008

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