4DMX
| Cathepsin K inhibitor | Descriptor: | (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide, Cathepsin K, GLYCEROL | Authors: | Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M. | Deposit date: | 2012-02-08 | Release date: | 2012-07-11 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | (1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis. J.Med.Chem., 55, 2012
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4DMY
| Cathepsin K inhibitor | Descriptor: | (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide, Cathepsin K, GLYCEROL, ... | Authors: | Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M. | Deposit date: | 2012-02-08 | Release date: | 2012-07-11 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | (1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis. J.Med.Chem., 55, 2012
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4W6E
| Human Tankyrase 1 with small molecule inhibitor | Descriptor: | 2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one, Tankyrase-1, ZINC ION | Authors: | Kazmirski, S.L, Johannes, J, Boriack-Sjodin, P.A, Howard, T. | Deposit date: | 2014-08-20 | Release date: | 2015-05-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology. Acs Med.Chem.Lett., 6, 2015
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4W5S
| Tankyrase in complex with compound | Descriptor: | 8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one, GLYCEROL, Tankyrase-1, ... | Authors: | Johannes, J, Kazmirski, S.L, Boriack-Sjodin, P.A, Howard, T. | Deposit date: | 2014-08-18 | Release date: | 2015-05-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology. Acs Med.Chem.Lett., 6, 2015
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6FH5
| PI3Kg IN COMPLEX WITH Compound 7 | Descriptor: | 3-methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]quinolin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Petersen, J, Barlaam, B. | Deposit date: | 2018-01-12 | Release date: | 2019-01-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Discovery and Optimisation of a Novel Series of 3-Cinnoline Carboxamides as Orally Bioavailable, Highly Potent and Selective Ataxia Telangiectasia Mutated (ATM) inhibitors To Be Published
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7NWK
| Crystal structure of CDK9-Cyclin T1 bound by compound 6 | Descriptor: | Cyclin-T1, Cyclin-dependent kinase 9, N-((1R,3R)-3-(7-(4-fluoro-2-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl)cyclopentyl)acetamide | Authors: | Collie, G.W, Ferguson, A.D. | Deposit date: | 2021-03-16 | Release date: | 2021-10-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Discovery of a Series of 7-Azaindoles as Potent and Highly Selective CDK9 Inhibitors for Transient Target Engagement. J.Med.Chem., 64, 2021
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6Z45
| CDK9-Cyclin-T1 complex bound by compound 24 | Descriptor: | (1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cyclin-T1, ... | Authors: | Ferguson, A, Collie, G.W. | Deposit date: | 2020-05-22 | Release date: | 2020-12-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.37 Å) | Cite: | Discovery of AZD4573, a Potent and Selective Inhibitor of CDK9 That Enables Short Duration of Target Engagement for the Treatment of Hematological Malignancies. J.Med.Chem., 63, 2020
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5G55
| 3-Quinoline Carboxamides inhibitors of Pi3K | Descriptor: | 6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | Authors: | Edman, K, Phillips, C. | Deposit date: | 2016-05-20 | Release date: | 2016-08-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Discovery of Novel 3-Quinoline Carboxamides as Potent, Selective and Orally Bioavailable Inhibitors of Ataxia Telangiectasia Mutated (Atm) Kinase. J.Med.Chem., 59, 2016
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7QVL
| OESTROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH COMPOUND 38 | Descriptor: | (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid, Estrogen receptor | Authors: | Breed, J. | Deposit date: | 2022-01-21 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists. J.Med.Chem., 66, 2023
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7QVJ
| ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH COMPOUND 29 | Descriptor: | 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol, Estrogen receptor | Authors: | Breed, J. | Deposit date: | 2022-01-21 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists. J.Med.Chem., 66, 2023
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