4I4E
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![BU of 4i4e by Molmil](/molmil-images/mine/4i4e) | Structure of Focal Adhesion Kinase catalytic domain in complex with hinge binding pyrazolobenzothiazine compound. | Descriptor: | Focal adhesion kinase 1, [4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-dioxido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)phenyl]methanone | Authors: | Skene, R.J, Hosfield, D.J. | Deposit date: | 2012-11-27 | Release date: | 2013-03-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-based discovery of cellular-active allosteric inhibitors of FAK. Bioorg.Med.Chem.Lett., 23, 2013
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4I4F
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![BU of 4i4f by Molmil](/molmil-images/mine/4i4f) | Structure of Focal Adhesion Kinase catalytic domain in complex with an allosteric binding pyrazolobenzothiazine compound. | Descriptor: | Focal adhesion kinase 1, ISOPROPYL ALCOHOL, N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide | Authors: | Skene, R.J, Hosfield, D.J. | Deposit date: | 2012-11-27 | Release date: | 2013-02-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-based discovery of cellular-active allosteric inhibitors of FAK. Bioorg.Med.Chem.Lett., 23, 2013
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7DBJ
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![BU of 7dbj by Molmil](/molmil-images/mine/7dbj) | Crystal structure of human LDHB in complex with NADH, oxamate, and AXKO-0046 | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, L-lactate dehydrogenase B chain, ... | Authors: | Sogabe, S, Miwa, M. | Deposit date: | 2020-10-20 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.551 Å) | Cite: | Identification of the first highly selective inhibitor of human lactate dehydrogenase B. Sci Rep, 11, 2021
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7DBK
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![BU of 7dbk by Molmil](/molmil-images/mine/7dbk) | Crystal structure of human LDHB in complex with NADH | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, GLYCEROL, L-lactate dehydrogenase B chain | Authors: | Sogabe, S, Miwa, M. | Deposit date: | 2020-10-20 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.802 Å) | Cite: | Identification of the first highly selective inhibitor of human lactate dehydrogenase B. Sci Rep, 11, 2021
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5UVC
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![BU of 5uvc by Molmil](/molmil-images/mine/5uvc) | Design, Synthesis, and Evaluation of the First Selective and Potent G-protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure | Descriptor: | Beta-adrenergic receptor kinase 1, N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide, SULFATE ION | Authors: | Hoffman, I.D, Lawson, J.D. | Deposit date: | 2017-02-20 | Release date: | 2017-07-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Design, Synthesis, and Evaluation of the Highly Selective and Potent G-Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure. J. Med. Chem., 60, 2017
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5UUU
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![BU of 5uuu by Molmil](/molmil-images/mine/5uuu) | Design, Synthesis, and Evaluation of the First Selective and Potent G-protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide, Beta-adrenergic receptor kinase 1, ... | Authors: | Hoffman, I.D, Lawson, J.D. | Deposit date: | 2017-02-17 | Release date: | 2017-07-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Design, Synthesis, and Evaluation of the Highly Selective and Potent G-Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure. J. Med. Chem., 60, 2017
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5URM
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![BU of 5urm by Molmil](/molmil-images/mine/5urm) | Crystal structure of human BRR2 in complex with T-1206548 | Descriptor: | 3-(5-{[(2R)-5-amino-2-cyclohexyl-7-oxo-2,3-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]methyl}furan-2-yl)benzoic acid, U5 small nuclear ribonucleoprotein 200 kDa helicase | Authors: | Klein, M.G, Tjhen, R, Qin, L. | Deposit date: | 2017-02-11 | Release date: | 2017-07-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2. J. Med. Chem., 60, 2017
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5URJ
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![BU of 5urj by Molmil](/molmil-images/mine/5urj) | Crystal structure of human BRR2 in complex with T-3905516 | Descriptor: | 6-benzyl-3-[(2R)-2-(3-fluoropyridin-2-yl)-6-methyl-3,4-dihydro-2H-1-benzopyran-7-yl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(3H,8H)-dione, GLYCEROL, U5 small nuclear ribonucleoprotein 200 kDa helicase | Authors: | Klein, M.G, Tjhen, R, Qin, L. | Deposit date: | 2017-02-10 | Release date: | 2017-07-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2. J. Med. Chem., 60, 2017
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5URK
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![BU of 5urk by Molmil](/molmil-images/mine/5urk) | Crystal structure of human BRR2 in complex with T-3935799 | Descriptor: | 6-benzyl-3-[3-(benzyloxy)phenyl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(1H,3H)-dione, GLYCEROL, U5 small nuclear ribonucleoprotein 200 kDa helicase | Authors: | Qin, L, Tjhen, R, Klein, M.G. | Deposit date: | 2017-02-10 | Release date: | 2017-07-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2. J. Med. Chem., 60, 2017
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5TA8
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![BU of 5ta8 by Molmil](/molmil-images/mine/5ta8) | Crystal structure of PLK1 in complex with a novel 5,6-dihydroimidazolo[1,5-f]pteridine inhibitor | Descriptor: | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK1, ZINC ION | Authors: | Skene, R.J, Hosfield, D.J. | Deposit date: | 2016-09-09 | Release date: | 2017-02-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-based design and SAR development of 5,6-dihydroimidazolo[1,5-f]pteridine derivatives as novel Polo-like kinase-1 inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5TA6
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![BU of 5ta6 by Molmil](/molmil-images/mine/5ta6) | Crystal structure of PLK1 in complex with a novel 5,6-dihydroimidazolo[1,5-f]pteridine inhibitor. | Descriptor: | 4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK1, ZINC ION | Authors: | Skene, R.J, Hosfield, D.J. | Deposit date: | 2016-09-09 | Release date: | 2017-02-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-based design and SAR development of 5,6-dihydroimidazolo[1,5-f]pteridine derivatives as novel Polo-like kinase-1 inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5V7T
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![BU of 5v7t by Molmil](/molmil-images/mine/5v7t) | crystal structure of PARP14 bound to N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine inhibitor | Descriptor: | N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine, Poly [ADP-ribose] polymerase 14 | Authors: | saikatendu, k.s, Hirozane, M. | Deposit date: | 2017-03-20 | Release date: | 2017-05-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of PARP14 inhibitors using novel methods for detecting auto-ribosylation. Biochem. Biophys. Res. Commun., 486, 2017
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5V7W
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![BU of 5v7w by Molmil](/molmil-images/mine/5v7w) | Crystal structure of human PARP14 bound to 2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one inhibitor | Descriptor: | 2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, Poly [ADP-ribose] polymerase 14 | Authors: | saikatendu, k.s, Hirozane, M. | Deposit date: | 2017-03-20 | Release date: | 2017-05-10 | Last modified: | 2018-11-14 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Identification of PARP14 inhibitors using novel methods for detecting auto-ribosylation. Biochem. Biophys. Res. Commun., 486, 2017
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5VAD
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![BU of 5vad by Molmil](/molmil-images/mine/5vad) | Crystal structure of human Prolyl-tRNA synthetase (PRS) in complex with inhibitor | Descriptor: | 3-[(cyclohexanecarbonyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)pyrazine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, PROLINE, ... | Authors: | Okada, K, Skene, R.J. | Deposit date: | 2017-03-24 | Release date: | 2017-05-31 | Last modified: | 2017-06-07 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Discovery of a novel prolyl-tRNA synthetase inhibitor and elucidation of its binding mode to the ATP site in complex with l-proline. Biochem. Biophys. Res. Commun., 488, 2017
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3VNT
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![BU of 3vnt by Molmil](/molmil-images/mine/3vnt) | Crystal Structure of the Kinase domain of Human VEGFR2 with a [1,3]thiazolo[5,4-b]pyridine derivative | Descriptor: | 1,2-ETHANEDIOL, 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide, Vascular endothelial growth factor receptor 2 | Authors: | Oki, H. | Deposit date: | 2012-01-17 | Release date: | 2012-04-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Design and synthesis of novel DFG-out RAF/vascular endothelial growth factor receptor 2 (VEGFR2) inhibitors. 1. Exploration of [5,6]-fused bicyclic scaffolds J.Med.Chem., 55, 2012
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3WIX
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![BU of 3wix by Molmil](/molmil-images/mine/3wix) | Crystal structure of Mcl-1 in complex with compound 4 | Descriptor: | 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Sogabe, S, Igaki, S, Hayano, Y. | Deposit date: | 2013-09-26 | Release date: | 2013-11-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins. J.Med.Chem., 56, 2013
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3WIY
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![BU of 3wiy by Molmil](/molmil-images/mine/3wiy) | Crystal structure of Mcl-1 in complex with compound 10 | Descriptor: | 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Sogabe, S, Igaki, S, Hayano, Y. | Deposit date: | 2013-09-26 | Release date: | 2013-11-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins. J.Med.Chem., 56, 2013
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3WIZ
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![BU of 3wiz by Molmil](/molmil-images/mine/3wiz) | Crystal structure of Bcl-xL in complex with compound 10 | Descriptor: | 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid, Bcl-2-like protein 1, PHOSPHATE ION | Authors: | Sogabe, S, Igaki, S, Hayano, Y. | Deposit date: | 2013-09-26 | Release date: | 2013-11-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins. J.Med.Chem., 56, 2013
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