6F3G
| IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | Deposit date: | 2017-11-28 | Release date: | 2018-05-23 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4. Bioorg. Med. Chem., 26, 2018
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6F3D
| IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | Deposit date: | 2017-11-28 | Release date: | 2018-05-23 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4. Bioorg. Med. Chem., 26, 2018
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6F3I
| IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | Deposit date: | 2017-11-28 | Release date: | 2018-05-23 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4. Bioorg. Med. Chem., 26, 2018
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6F3E
| IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | 2-[(3~{R})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | Deposit date: | 2017-11-28 | Release date: | 2018-05-23 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4. Bioorg. Med. Chem., 26, 2018
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6RFJ
| IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | Deposit date: | 2019-04-15 | Release date: | 2019-10-30 | Last modified: | 2019-11-27 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Discovery of a Series of 5-Azaquinazolines as Orally Efficacious IRAK4 Inhibitors Targeting MyD88L265PMutant Diffuse Large B Cell Lymphoma. J.Med.Chem., 62, 2019
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6RFI
| IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | Deposit date: | 2019-04-15 | Release date: | 2019-10-30 | Last modified: | 2019-11-27 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Discovery of a Series of 5-Azaquinazolines as Orally Efficacious IRAK4 Inhibitors Targeting MyD88L265PMutant Diffuse Large B Cell Lymphoma. J.Med.Chem., 62, 2019
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6THX
| IRAK4 in complex with inhibitor | Descriptor: | 2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile, Interleukin-1 receptor-associated kinase 4 | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | Deposit date: | 2019-11-21 | Release date: | 2020-10-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors. Bioorg.Med.Chem., 28, 2020
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6TIA
| IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | 4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-amine, Interleukin-1 receptor-associated kinase 4 | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | Deposit date: | 2019-11-22 | Release date: | 2020-10-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors. Bioorg.Med.Chem., 28, 2020
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6TI8
| IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N},~{N}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | Deposit date: | 2019-11-22 | Release date: | 2020-10-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors. Bioorg.Med.Chem., 28, 2020
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6THZ
| IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | 7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine, Interleukin-1 receptor-associated kinase 4 | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | Deposit date: | 2019-11-21 | Release date: | 2020-10-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors. Bioorg.Med.Chem., 28, 2020
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6THW
| IRAK4 in complex with inhibitor | Descriptor: | 7-fluoranyl-4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine, Interleukin-1 receptor-associated kinase 4 | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | Deposit date: | 2019-11-21 | Release date: | 2020-10-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors. Bioorg.Med.Chem., 28, 2020
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6IAR
| Tricyclic indazoles a novel class of selective estrogen receptor degrader antagonists | Descriptor: | 3-[4-[(6~{R})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic acid, Estrogen receptor | Authors: | Scott, J.S, Bailey, A, Buttar, D, Carbajo, R.J, Curwen, J, Davies, R.D.M, Degorce, S.L, Donald, C, Gangl, E, Greenwood, R, Groombridge, S.D, Johnson, T, Lamont, S, Lawson, M, Lister, A, Morrow, C, Moss, T, Pink, J.H, Polanski, R. | Deposit date: | 2018-11-27 | Release date: | 2019-01-23 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Tricyclic Indazoles-A Novel Class of Selective Estrogen Receptor Degrader Antagonists. J.Med.Chem., 62, 2019
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5FQR
| Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 2. | Descriptor: | (E)-3-[4-[(1R)-6-HYDROXY-2-ISOBUTYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]PHENYL]PROP-2-ENOIC ACID, ESTROGEN RECEPTOR | Authors: | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | Deposit date: | 2015-12-14 | Release date: | 2016-02-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat. Acs Med.Chem.Lett., 7, 2016
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5FQS
| Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 3. | Descriptor: | (E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID, ESTROGEN RECEPTOR | Authors: | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | Deposit date: | 2015-12-14 | Release date: | 2016-02-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat. Acs Med.Chem.Lett., 7, 2016
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7ONS
| PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16) | Descriptor: | 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | Deposit date: | 2021-05-25 | Release date: | 2021-09-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs. J.Med.Chem., 64, 2021
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7ONT
| PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22) | Descriptor: | 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M.J, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | Deposit date: | 2021-05-25 | Release date: | 2021-09-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.853 Å) | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs. J.Med.Chem., 64, 2021
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7ONR
| PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9) | Descriptor: | 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | Deposit date: | 2021-05-25 | Release date: | 2021-09-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs. J.Med.Chem., 64, 2021
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7QG5
| IRAK4 in complex with inhibitor | Descriptor: | 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | Deposit date: | 2021-12-07 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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7QG2
| IRAK4 in complex with inhibitor | Descriptor: | 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | Deposit date: | 2021-12-07 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.031 Å) | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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7QG1
| IRAK4 in complex with inhibitor | Descriptor: | Interleukin-1 receptor-associated kinase 4, methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | Deposit date: | 2021-12-07 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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7QG3
| IRAK4 in complex with inhibitor | Descriptor: | 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | Deposit date: | 2021-12-07 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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5FQT
| Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 4. | Descriptor: | (E)-3-[4-(6-hydroxy-2-isobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid, ESTROGEN RECEPTOR ALPHA | Authors: | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | Deposit date: | 2015-12-14 | Release date: | 2016-02-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat. Acs Med.Chem.Lett., 7, 2016
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5FQP
| Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 1. | Descriptor: | (E)-3-[4-[(1R,3R)-6-hydroxy-2-isobutyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid, ESTROGEN RECEPTOR ALPHA | Authors: | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | Deposit date: | 2015-12-14 | Release date: | 2016-02-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat. Acs Med.Chem.Lett., 7, 2016
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5FQV
| Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 5. | Descriptor: | (E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid, ESTROGEN RECEPTOR ALPHA | Authors: | Scott, J.S, bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | Deposit date: | 2015-12-14 | Release date: | 2016-02-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat. Acs Med.Chem.Lett., 7, 2016
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5AK0
| Human PFKFB3 in complex with an indole inhibitor 6 | Descriptor: | (2S)-N-[4-[1-METHYL-3-(1-METHYLPYRAZOL-4-YL)INDOL-5-YL]OXYPHENYL]PYRROLIDINE-2-CARBOXAMIDE, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | Authors: | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | Deposit date: | 2015-02-27 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3. J.Med.Chem., 58, 2015
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