3NEW
 
 | | p38-alpha complexed with Compound 10 | | Descriptor: | 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, Mitogen-activated protein kinase 14 | | Authors: | Goedken, E.R, Comess, K.M, Sun, C, Argiriadi, M, Jia, Y, Quinn, C.M, Banach, D.L, Marcotte, D, Borhani, D. | | Deposit date: | 2010-06-09 | | Release date: | 2010-12-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery and Characterization of Non-ATP Site Inhibitors of the Mitogen Activated Protein (MAP) Kinases.
Acs Chem.Biol., 6, 2011
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3QGH
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3QGI
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3QGE
 | | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide | | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide, RNA-directed RNA polymerase, ... | | Authors: | Sheriff, S. | | Deposit date: | 2011-01-24 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Investigation of the mode of binding of a novel series of N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamides to the hepatitis C virus polymerase.
Bioorg.Med.Chem.Lett., 21, 2011
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3QGD
 | | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide | | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide, RNA-directed RNA polymerase, ... | | Authors: | Sheriff, S. | | Deposit date: | 2011-01-24 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Investigation of the mode of binding of a novel series of N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamides to the hepatitis C virus polymerase.
Bioorg.Med.Chem.Lett., 21, 2011
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3QGF
 | | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and (2R)-4-(6-chloropyridazin-3-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide | | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, (2R)-4-(6-chloropyridazin-3-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide, RNA-directed RNA polymerase, ... | | Authors: | Sheriff, S. | | Deposit date: | 2011-01-24 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Investigation of the mode of binding of a novel series of N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamides to the hepatitis C virus polymerase.
Bioorg.Med.Chem.Lett., 21, 2011
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3QGG
 | | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide | | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide, RNA-directed RNA polymerase, ... | | Authors: | Sheriff, S. | | Deposit date: | 2011-01-24 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | Investigation of the mode of binding of a novel series of N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamides to the hepatitis C virus polymerase.
Bioorg.Med.Chem.Lett., 21, 2011
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3O17
 | | Crystal Structure of JNK1-alpha1 isoform | | Descriptor: | C-Jun-amino-terminal kinase-interacting protein 1, JIP1, 10MER PEPTIDE, ... | | Authors: | Abad-Zapatero, C. | | Deposit date: | 2010-07-20 | | Release date: | 2011-01-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal Structure of JNK1-alpha1 isoform
TO BE PUBLISHED
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3O2M
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5V9P
 | | Crystal structure of pyrrolidine amide inhibitor [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone (compound 35) in complex with KDM5A | | Descriptor: | Lysine-specific demethylase 5A, NICKEL (II) ION, SULFATE ION, ... | | Authors: | Kiefer, J.R, Liang, J, Vinogradova, M. | | Deposit date: | 2017-03-23 | | Release date: | 2017-05-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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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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5V9T
 | | Crystal structure of selective pyrrolidine amide KDM5a inhibitor N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide (compound 48) | | Descriptor: | Lysine-specific demethylase 5A, N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide, NICKEL (II) ION, ... | | Authors: | Kiefer, J.R, Liang, J, Vinogradova, M. | | Deposit date: | 2017-03-23 | | Release date: | 2017-05-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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6DWO
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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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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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6BSK
 | | Human PIM1 kinase in complex with compound 12b | | Descriptor: | 1,2-ETHANEDIOL, 4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid, SULFATE ION, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2017-12-03 | | Release date: | 2018-03-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.573 Å) | | Cite: | Discovery of 2,6-disubstituted pyrazine derivatives as inhibitors of CK2 and PIM kinases.
Bioorg. Med. Chem. Lett., 28, 2018
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5VGU
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5BWA
 | | Crystal structure of ODC-PLP-AZ1 ternary complex | | Descriptor: | Ornithine decarboxylase, Ornithine decarboxylase antizyme 1, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Wu, D.H. | | Deposit date: | 2015-06-07 | | Release date: | 2015-12-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural basis of Ornithine Decarboxylase inactivation and accelerated degradation by polyamine sensor Antizyme1
Sci Rep, 5, 2015
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5ECE
 | | Tankyrase 1 with Phthalazinone 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, ACETATE ION, ... | | Authors: | Kazmirski, S.L, Johannes, J, Read, J.A, Howard, T, Larsen, N.A, Ferguson, A.D. | | Deposit date: | 2015-10-20 | | Release date: | 2015-11-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Bioorg.Med.Chem.Lett., 25, 2015
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8JP2
 | | Crystal structure of AKR1C1 in complex with DFV | | Descriptor: | 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zheng, X.H, Liu, H, Yao, Z.Q, Zhang, L.P. | | Deposit date: | 2023-06-10 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Inhibition of AKR1Cs by liquiritigenin and the structural basis.
Chem.Biol.Interact., 385, 2023
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8JP1
 | | Crystal structure of AKR1C3 in complex with DFV | | Descriptor: | 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zheng, X.H, Liu, H, Yao, Z.Q, Zhang, L.P. | | Deposit date: | 2023-06-10 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Inhibition of AKR1Cs by liquiritigenin and the structural basis.
Chem.Biol.Interact., 385, 2023
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5EBT
 | | Tankyrase 1 with Phthalazinone 2 | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one, Tankyrase-1, ... | | Authors: | Kazmirski, S.L, Johannes, J. | | Deposit date: | 2015-10-19 | | Release date: | 2016-03-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Bioorg.Med.Chem.Lett., 25, 2015
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7FAR
 | | Crystal structure of PDE5A in complex with inhibitor L12 | | Descriptor: | 5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Wu, D, Huang, Y.Y, Luo, H.B. | | Deposit date: | 2021-07-07 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.40006471 Å) | | Cite: | Free energy perturbation (FEP)-guided scaffold hopping.
Acta Pharm Sin B, 12, 2022
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7FAQ
 | | Crystal structure of PDE5A in complex with inhibitor L1 | | Descriptor: | 2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Wu, D, Huang, Y.Y, Luo, H.B. | | Deposit date: | 2021-07-07 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.200136 Å) | | Cite: | Free energy perturbation (FEP)-guided scaffold hopping.
Acta Pharm Sin B, 12, 2022
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4NGA
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