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7N6F
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BU of 7n6f by Molmil
Co-complex CYP46A1 with compound 3f
Descriptor: (3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone, 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, ...
Authors:Lane, W, Gay, S.C.
Deposit date:2021-06-08
Release date:2022-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Design and synthesis of aryl-piperidine derivatives as potent and selective PET tracers for cholesterol 24-hydroxylase (CH24H)
Eur.J.Med.Chem., 240, 2022
7N3M
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BU of 7n3m by Molmil
Co-complex CYP46A1 with 0431 (compound 17)
Descriptor: Cholesterol 24-hydroxylase, N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE
Authors:Lane, W, Yano, J.
Deposit date:2021-06-01
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.698 Å)
Cite:Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors.
J.Med.Chem., 65, 2022
7N3L
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BU of 7n3l by Molmil
Co-complex CYP46A1 with 0420 (compound 6)
Descriptor: 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, GLYCEROL, ...
Authors:Lane, W, Yano, J.
Deposit date:2021-06-01
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.631 Å)
Cite:Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors.
J.Med.Chem., 65, 2022
6OHD
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BU of 6ohd by Molmil
P38 in complex with T-3220137
Descriptor: 3-(3-tert-butyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)-4-methyl-N-(1,2-oxazol-3-yl)benzamide, Mitogen-activated protein kinase 14
Authors:Lane, W, Saikatendu, K.
Deposit date:2019-04-05
Release date:2019-11-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]Pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 2.
Chemmedchem, 14, 2019
7K41
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BU of 7k41 by Molmil
Bacterial O-GlcNAcase (OGA) with compound
Descriptor: 1,2-ETHANEDIOL, 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine, ACETATE ION, ...
Authors:Lane, W, Tjhen, R, Snell, G, Sang, B.
Deposit date:2020-09-14
Release date:2021-01-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of a Novel and Brain-Penetrant O -GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization.
J.Med.Chem., 64, 2021
4ZYO
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BU of 4zyo by Molmil
Crystal Structure of Human Integral Membrane Stearoyl-CoA Desaturase with Substrate
Descriptor: Acyl-CoA desaturase, DODECYL-BETA-D-MALTOSIDE, STEAROYL-COENZYME A, ...
Authors:Wang, H, Klein, M.G, Lane, W, Snell, G, Levin, I, Li, K, Zou, H, Sang, B.-C.
Deposit date:2015-05-21
Release date:2015-06-17
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Crystal structure of human stearoyl-coenzyme A desaturase in complex with substrate.
Nat.Struct.Mol.Biol., 22, 2015
5B25
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BU of 5b25 by Molmil
Crystal structure of human PDE1B with inhibitor 3
Descriptor: (11R,15S)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, GLYCEROL, ...
Authors:Ida, K, Lane, W, Snell, G, Sogabe, S.
Deposit date:2016-01-07
Release date:2016-02-03
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Potent and Selective Inhibitors of Phosphodiesterase 1 for the Treatment of Cognitive Impairment Associated with Neurodegenerative and Neuropsychiatric Diseases
J.Med.Chem., 59, 2016
4PHU
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BU of 4phu by Molmil
Crystal structure of Human GPR40 bound to allosteric agonist TAK-875
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, DIMETHYL SULFOXIDE, Free fatty acid receptor 1,Lysozyme, ...
Authors:Srivastava, A, Yano, J.K, Hirozane, Y, Kefala, G, Snell, G, Lane, W, Gruswitz, F, Ivetac, A, Aertgeerts, K, Nguyen, J, Jennings, A, Okada, K.
Deposit date:2014-05-07
Release date:2014-07-16
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.332 Å)
Cite:High-resolution structure of the human GPR40 receptor bound to allosteric agonist TAK-875.
Nature, 513, 2014
7T4I
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BU of 7t4i by Molmil
Crystal Structure of wild type EGFR in complex with TAK-788
Descriptor: Epidermal growth factor receptor, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
Authors:Skene, R.J, Lane, W.
Deposit date:2021-12-10
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Discovery of mobocertinib, a potent, oral inhibitor of EGFR exon 20 insertion mutations in non-small cell lung cancer.
Bioorg.Med.Chem.Lett., 80, 2022
7T4J
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BU of 7t4j by Molmil
Crystal Structure of EGFR_D770_N771insNPG/V948R in complex with TAK-788
Descriptor: 1,2-ETHANEDIOL, CITRIC ACID, Epidermal growth factor receptor, ...
Authors:Skene, R.J, Lane, W, Hu, Y.
Deposit date:2021-12-10
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of mobocertinib, a potent, oral inhibitor of EGFR exon 20 insertion mutations in non-small cell lung cancer.
Bioorg.Med.Chem.Lett., 80, 2022
5X9O
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BU of 5x9o by Molmil
Crystal structure of the BCL6 BTB domain in complex with Compound 1a
Descriptor: 1,2-ETHANEDIOL, 5-[(2-chloranyl-4-nitro-phenyl)amino]-1,3-dihydrobenzimidazol-2-one, B-cell lymphoma 6 protein, ...
Authors:Sogabe, S, Ida, K, Lane, W, Snell, G.
Deposit date:2017-03-08
Release date:2017-08-16
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design
Bioorg. Med. Chem., 25, 2017
5X4N
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BU of 5x4n by Molmil
Crystal structure of the BCL6 BTB domain in complex with Compound 4
Descriptor: 1,2-ETHANEDIOL, 5-chloro-N4-phenylpyrimidine-2,4-diamine, B-cell lymphoma 6 protein
Authors:Sogabe, S, Ida, K, Lane, W, Snell, G.
Deposit date:2017-02-13
Release date:2017-05-24
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
5X4O
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BU of 5x4o by Molmil
Crystal structure of the BCL6 BTB domain in complex with Compound 5
Descriptor: B-cell lymphoma 6 protein, N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide
Authors:Sogabe, S, Ida, K, Lane, W, Snell, G.
Deposit date:2017-02-13
Release date:2017-05-24
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
5X4M
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BU of 5x4m by Molmil
Crystal structure of the BCL6 BTB domain in complex with Compound 1
Descriptor: B-cell lymphoma 6 protein, N-phenyl-1,3,5-triazine-2,4-diamine
Authors:Sogabe, S, Ida, K, Lane, W, Snell, G.
Deposit date:2017-02-13
Release date:2017-05-24
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
5X4Q
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BU of 5x4q by Molmil
Crystal structure of the BCL6 BTB domain in complex with Compound 7
Descriptor: 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one, B-cell lymphoma 6 protein, ...
Authors:Sogabe, S, Ida, K, Lane, W, Snell, G.
Deposit date:2017-02-13
Release date:2017-05-24
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
5X9P
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BU of 5x9p by Molmil
Crystal structure of the BCL6 BTB domain in complex with Compound 5
Descriptor: 3-[[4-chloranyl-2-nitro-5-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]amino]propanoic acid, B-cell lymphoma 6 protein
Authors:Sogabe, S, Ida, K, Lane, W, Snell, G.
Deposit date:2017-03-08
Release date:2017-08-16
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design
Bioorg. Med. Chem., 25, 2017
5X4P
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BU of 5x4p by Molmil
Crystal structure of the BCL6 BTB domain in complex with Compound 6
Descriptor: 5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-2-one, B-cell lymphoma 6 protein
Authors:Sogabe, S, Ida, K, Lane, W, Snell, G.
Deposit date:2017-02-13
Release date:2017-05-24
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
6E0R
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BU of 6e0r by Molmil
hALK in complex with compound 7 N-((1S)-1-(5-fluoropyridin-2-yl)ethyl)-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
Descriptor: ALK tyrosine kinase receptor, N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
Authors:Lane, W, Saikatendu, K.
Deposit date:2018-07-06
Release date:2019-05-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.303 Å)
Cite:Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
6EDL
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BU of 6edl by Molmil
hALK in complex with compound 1 (S)-N-(1-(2,4-difluorophenyl)ethyl)-3-(3-methyl-1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-6-amine
Descriptor: ALK tyrosine kinase receptor, N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine
Authors:Lane, W, Saikatendu, K.
Deposit date:2018-08-09
Release date:2019-05-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.799 Å)
Cite:Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
6EBW
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BU of 6ebw by Molmil
hALK in complex with compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-yl)ethyl)amino)-1-(3-methyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)(morpholin-4-yl)methanone
Descriptor: ALK tyrosine kinase receptor, [6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone
Authors:Lane, W, Saikatendu, K.
Deposit date:2018-08-07
Release date:2019-05-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.455 Å)
Cite:Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
7LS4
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BU of 7ls4 by Molmil
Co-complex CYP46A1 with 9129 (1b)
Descriptor: Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, [5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone
Authors:Lane, W, Yano, J.
Deposit date:2021-02-17
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H).
J.Med.Chem., 64, 2021
7LS3
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BU of 7ls3 by Molmil
Co-complex CYP46A1 with 8114 (3f)
Descriptor: (5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone, Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Lane, W, Yano, J.
Deposit date:2021-02-17
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H).
J.Med.Chem., 64, 2021
7LRL
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BU of 7lrl by Molmil
Co-complex CYP46A1 with 7742 (Soticlestat/TAK-935))
Descriptor: Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, [4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone
Authors:Lane, W, Yano, J.
Deposit date:2021-02-16
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.995 Å)
Cite:Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H).
J.Med.Chem., 64, 2021
6M9L
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BU of 6m9l by Molmil
Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping - compound 10
Descriptor: 3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, Mitogen-activated protein kinase 14
Authors:Lane, W, Okada, K.
Deposit date:2018-08-23
Release date:2019-04-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 1.
Chemmedchem, 14, 2019
6M95
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BU of 6m95 by Molmil
Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping: compound 1
Descriptor: (4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone, Mitogen-activated protein kinase 14
Authors:Lane, W, Okada, K.
Deposit date:2018-08-22
Release date:2019-04-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 1.
Chemmedchem, 14, 2019

 

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