6DF6
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![BU of 6df6 by Molmil](/molmil-images/mine/6df6) | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab | Descriptor: | (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, GLYCEROL | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | Deposit date: | 2018-05-14 | Release date: | 2019-02-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha. Bioorg. Med. Chem. Lett., 29, 2019
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6DFN
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![BU of 6dfn by Molmil](/molmil-images/mine/6dfn) | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, ... | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | Deposit date: | 2018-05-15 | Release date: | 2019-02-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha. Bioorg. Med. Chem. Lett., 29, 2019
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7MSA
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![BU of 7msa by Molmil](/molmil-images/mine/7msa) | GDC-9545 in complex with estrogen receptor alpha | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol, Estrogen receptor | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zbieg, J.R, Wang, X, Ortwine, D.F. | Deposit date: | 2021-05-10 | Release date: | 2021-06-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | GDC-9545 (Giredestrant): A Potent and Orally Bioavailable Selective Estrogen Receptor Antagonist and Degrader with an Exceptional Preclinical Profile for ER+ Breast Cancer. J.Med.Chem., 64, 2021
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1QIC
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![BU of 1qic by Molmil](/molmil-images/mine/1qic) | CRYSTAL STRUCTURE OF STROMELYSIN CATALYTIC DOMAIN | Descriptor: | CALCIUM ION, PROTEIN (STROMELYSIN-1), ZINC ION | Authors: | Williams, M.G, Ye, Q.-Z, Molina, F, Johnson, L.L, Ortwine, D.F, Pavlovsky, A.G, Rubin, J.R, Skeean, R.W, White, A.D, Blundell, T.L, Humblet, C, Hupe, D.J, Dhanaraj, V. | Deposit date: | 1999-06-11 | Release date: | 2003-02-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity Protein Sci., 8, 1999
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1QIA
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![BU of 1qia by Molmil](/molmil-images/mine/1qia) | CRYSTAL STRUCTURE OF STROMELYSIN CATALYTIC DOMAIN | Descriptor: | CALCIUM ION, STROMELYSIN-1, ZINC ION | Authors: | Williams, M.G, Ye, Q.-Z, Molina, F, Johnson, L.L, Ortwine, D.F, Pavlovsky, A.G, Rubin, J.R, Skeean, R.W, White, A.D, Blundell, T.L, Humblet, C, Hupe, D.J, Dhanaraj, V. | Deposit date: | 1999-06-11 | Release date: | 2003-02-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity Protein Sci., 8, 1999
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1QIB
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![BU of 1qib by Molmil](/molmil-images/mine/1qib) | CRYSTAL STRUCTURE OF GELATINASE A CATALYTIC DOMAIN | Descriptor: | 72 kDa type IV collagenase, CALCIUM ION, ZINC ION | Authors: | Dhanaraj, V, Williams, M.G, Ye, Q.-Z, Molina, F, Johnson, L.L, Ortwine, D.F, Pavlovsky, A, Rubin, J.R, Skeean, R.W, White, A.D, Humblet, C, Hupe, D.J, Blundell, T.L. | Deposit date: | 1999-06-11 | Release date: | 1999-11-19 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | X-ray structure of gelatinase A catalytic domain complexed with a hydroxamate inhibitor Croatica Chemica Acta, 72, 1999
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1CAQ
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![BU of 1caq by Molmil](/molmil-images/mine/1caq) | X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY | Descriptor: | 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID, CALCIUM ION, PROTEIN (STROMELYSIN-1), ... | Authors: | Pavlovsky, A.G, Williams, M.G, Ye, Q.-Z, Ortwine, D.F, Purchase II, C.F, White, A.D, Dhanaraj, V, Roth, B.D, Johnson, L.L, Hupe, D, Humblet, C, Blundell, T.L. | Deposit date: | 1999-02-23 | Release date: | 1999-07-07 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity. Protein Sci., 8, 1999
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1CIZ
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![BU of 1ciz by Molmil](/molmil-images/mine/1ciz) | X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY | Descriptor: | 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID, CALCIUM ION, PROTEIN (STROMELYSIN-1), ... | Authors: | Pavlovsky, A.G, Williams, M.G, Ye, Q.-Z, Ortwine, D.F, Purchase II, C.F, White, A.D, Dhanaraj, V, Roth, B.D, Johnson, L.L, Hupe, D, Humblet, C, Blundell, T.L. | Deposit date: | 1999-04-06 | Release date: | 1999-09-01 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity. Protein Sci., 8, 1999
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1B8Y
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![BU of 1b8y by Molmil](/molmil-images/mine/1b8y) | X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXED WITH NON-PEPTIDE INHIBITORS: IMPLICATIONS FOR INHIBITOR SELECTIVITY | Descriptor: | CALCIUM ION, PROTEIN (STROMELYSIN-1), SULFATE ION, ... | Authors: | Pavlovsky, A.G, Williams, M.G, Ye, Q.-Z, Ortwine, D.F, Purchase II, C.F, White, A.D, Dhanaraj, V, Roth, B.D, Johnson, L.L, Hupe, D, Humblet, C, Blundell, T.L. | Deposit date: | 1999-02-03 | Release date: | 1999-08-31 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity. Protein Sci., 8, 1999
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2OZR
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![BU of 2ozr by Molmil](/molmil-images/mine/2ozr) | MMP13 Catalytic Domain Complexed with 4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,4-dihydroquinazolin-3(2H)-yl]methyl}benzoic acid | Descriptor: | 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID, ACETOHYDROXAMIC ACID, CALCIUM ION, ... | Authors: | Johnson, A.R, Pavlovsky, A.G, Ortwine, D.F, Prior, F, Man, C.-F, Bornemeier, D.A, Banotai, C.A, Mueller, W.T, McConnell, P, Yan, C.H, Baragi, V, Lesch, C, Roark, W.H, Lie, J.J, Fasquelle, V, Wilson, M, Robertson, D, Datta, K, Guzman, R, Han, H.-K, Dyer, R.D. | Deposit date: | 2007-02-27 | Release date: | 2007-07-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects. J.Biol.Chem., 282, 2007
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6EP9
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![BU of 6ep9 by Molmil](/molmil-images/mine/6ep9) | |
4RX5
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![BU of 4rx5 by Molmil](/molmil-images/mine/4rx5) | Bruton's tyrosine kinase (BTK) with pyridazinone compound 23 | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, GLYCEROL, N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide, ... | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2014-12-08 | Release date: | 2015-12-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.356 Å) | Cite: | Discovery of highly potent and selective Bruton's tyrosine kinase inhibitors: Pyridazinone analogs with improved metabolic stability. Bioorg.Med.Chem.Lett., 26, 2016
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5EK0
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![BU of 5ek0 by Molmil](/molmil-images/mine/5ek0) | Human Nav1.7-VSD4-NavAb in complex with GX-936. | Descriptor: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 3-cyano-4-[2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-~{N}-(1,2,4-thiadiazol-5-yl)benzenesulfonamide, Chimera of bacterial Ion transport protein and human Sodium channel protein type 9 subunit alpha | Authors: | Ahuja, S, Mukund, S, Starovasnik, M.A, Koth, C.M, Payandeh, J. | Deposit date: | 2015-11-03 | Release date: | 2015-12-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.53 Å) | Cite: | Structural basis of Nav1.7 inhibition by an isoform-selective small-molecule antagonist. Science, 350, 2015
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6PFM
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![BU of 6pfm by Molmil](/molmil-images/mine/6pfm) | Crystal structure of GDC-0927 bound to estrogen receptor alpha | Descriptor: | (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-6-ol, Estrogen receptor | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Wang, X, Zbieg, J.R, Labadie, S.S, Li, J, Ray, N.C, Ortwine, D. | Deposit date: | 2019-06-21 | Release date: | 2019-07-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Discovery of a C-8 hydroxychromene as a potent degrader of estrogen receptor alpha with improved rat oral exposure over GDC-0927. Bioorg.Med.Chem.Lett., 29, 2019
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5K4L
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![BU of 5k4l by Molmil](/molmil-images/mine/5k4l) | |
5KUP
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![BU of 5kup by Molmil](/molmil-images/mine/5kup) | Bruton's tyrosine kinase (BTK) with pyridazinone compound 9 | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxidanylidene-5-(pyrimidin-4-ylamino)pyridin-3-yl]pyridin-2-yl]phthalazin-1-one, GLYCEROL, ... | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2016-07-13 | Release date: | 2016-09-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.389 Å) | Cite: | Battling Btk Mutants With Noncovalent Inhibitors That Overcome Cys481 and Thr474 Mutations. Acs Chem.Biol., 11, 2016
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8F0S
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![BU of 8f0s by Molmil](/molmil-images/mine/8f0s) | Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the hybrid inhibitor GNE-9296 | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | Deposit date: | 2022-11-03 | Release date: | 2023-04-12 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors. Elife, 12, 2023
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8F0R
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![BU of 8f0r by Molmil](/molmil-images/mine/8f0r) | Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the arylsulfonamide inhibitor GNE-3565 | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-chloro-4-({(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl}amino)-2-fluoro-N-(pyrimidin-4-yl)benzene-1-sulfonamide, ... | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | Deposit date: | 2022-11-03 | Release date: | 2023-04-12 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors. Elife, 12, 2023
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8F0P
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![BU of 8f0p by Molmil](/molmil-images/mine/8f0p) | Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the hybrid inhibitor GNE-1305 | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL HEMISUCCINATE, ... | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | Deposit date: | 2022-11-03 | Release date: | 2023-04-12 | Method: | ELECTRON MICROSCOPY (2.2 Å) | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors. Elife, 12, 2023
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8F0Q
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![BU of 8f0q by Molmil](/molmil-images/mine/8f0q) | Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the acylsulfonamide inhibitor GDC-0310 | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-cyclopropyl-4-({1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl}methoxy)-2-fluoro-N-(methanesulfonyl)benzamide, ... | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | Deposit date: | 2022-11-03 | Release date: | 2023-04-12 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors. Elife, 12, 2023
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6PET
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![BU of 6pet by Molmil](/molmil-images/mine/6pet) | Crystal structure of 8-hydroxychromene compound 30 bound to estrogen receptor alpha | Descriptor: | (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, CHLORIDE ION, ... | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Wang, X, Zbieg, J, Labadie, S.S, Zhang, B, Li, J, Liang, W. | Deposit date: | 2019-06-20 | Release date: | 2019-07-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.203 Å) | Cite: | Discovery of a C-8 hydroxychromene as a potent degrader of estrogen receptor alpha with improved rat oral exposure over GDC-0927. Bioorg.Med.Chem.Lett., 29, 2019
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2IO6
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![BU of 2io6 by Molmil](/molmil-images/mine/2io6) | Wee1 kinase complexed with inhibitor PD330961 | Descriptor: | 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE, Wee1-like protein kinase | Authors: | Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N. | Deposit date: | 2006-10-10 | Release date: | 2007-09-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases. Eur.J.Med.Chem., 43, 2008
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2IN6
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![BU of 2in6 by Molmil](/molmil-images/mine/2in6) | Wee1 kinase complex with inhibitor PD311839 | Descriptor: | 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID, Wee1-like protein kinase | Authors: | Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N. | Deposit date: | 2006-10-05 | Release date: | 2007-09-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases. Eur.J.Med.Chem., 43, 2008
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4LXZ
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![BU of 4lxz by Molmil](/molmil-images/mine/4lxz) | Structure of Human HDAC2 in complex with SAHA (vorinostat) | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, Histone deacetylase 2, ... | Authors: | Fong, R, Lupardus, P.J. | Deposit date: | 2013-07-30 | Release date: | 2013-08-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Histone Deacetylase (HDAC) Inhibitor Kinetic Rate Constants Correlate with Cellular Histone Acetylation but Not Transcription and Cell Viability. J.Biol.Chem., 288, 2013
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4LY1
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![BU of 4ly1 by Molmil](/molmil-images/mine/4ly1) | |