6L20
 
 | | Crystal structure of CK2a2 with hematein | | Descriptor: | (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one, CHLORIDE ION, Casein kinase II subunit alpha' | | Authors: | Tsuyuguchi, M, Kinoshita, T. | | Deposit date: | 2019-10-02 | | Release date: | 2020-02-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.08735132 Å) | | Cite: | Structural insights for producing CK2 alpha 1-specific inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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4OBP
 | | MAP4K4 in complex with inhibitor (compound 29), 6-(2-FLUOROPYRIDIN-4-YL)PYRIDO[3,2-D]PYRIMIDIN-4-AMINE | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine, MAGNESIUM ION, ... | | Authors: | Harris, S.F, Wu, P. | | Deposit date: | 2014-01-07 | | Release date: | 2014-04-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
J.Med.Chem., 57, 2014
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4OBO
 | | MAP4K4 in complex with inhibitor (compound 22), 6-(3-CHLOROPHENYL)QUINAZOLIN-4-AMINE | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(3-chlorophenyl)quinazolin-4-amine, Mitogen-activated protein kinase kinase kinase kinase 4, ... | | Authors: | Harris, S.F, Wu, P, Coons, M. | | Deposit date: | 2014-01-07 | | Release date: | 2014-04-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
J.Med.Chem., 57, 2014
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3UXE
 | | Design, Synthesis and Biological Evaluation of Potent Quinoline and Pyrroloquinoline Ammosamide Analogues as Inhibitors for Quinone Reductase 2 | | Descriptor: | 8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Reddy, N.P, Jensen, K.C, Mesecar, A.D, Fanwick, P.E, Cushman, M. | | Deposit date: | 2011-12-05 | | Release date: | 2012-01-18 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Design, synthesis, and biological evaluation of potent quinoline and pyrroloquinoline ammosamide analogues as inhibitors of quinone reductase 2.
J.Med.Chem., 55, 2012
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3LC3
 | | Benzothiophene Inhibitors of Factor IXa | | Descriptor: | 1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methanediamine, CALCIUM ION, Coagulation factor IX | | Authors: | Wang, S, Beck, R. | | Deposit date: | 2010-01-09 | | Release date: | 2010-02-23 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Studies of Benzothiophene Template as Potent Factor IXa (FIXa) Inhibitors in Thrombosis.
J.Med.Chem., 53, 2010
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3UZA
 | | Thermostabilised Adenosine A2A receptor in complex with 6-(2,6-Dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine | | Descriptor: | 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine, Adenosine receptor A2a | | Authors: | Congreve, M, Andrews, S.P, Dore, A.S, Hollenstein, K, Hurrell, E, Langmead, C.J, Mason, J.S, Ng, I.W, Tehan, B, Zhukov, A, Weir, M, Marshall, F.H. | | Deposit date: | 2011-12-07 | | Release date: | 2012-03-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.273 Å) | | Cite: | Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design
J.Med.Chem., 55, 2012
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3UXH
 | | Design, Synthesis and Biological Evaluation of Potetent Quinoline and Pyrroloquinoline Ammosamide Analogues as Inhibitors of Quinone Reductase 2 | | Descriptor: | 6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Cushman, M, Mesecar, A.D, Fanwick, P.E, Narasimha, R, Jensen, K.C. | | Deposit date: | 2011-12-05 | | Release date: | 2012-01-18 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Design, synthesis, and biological evaluation of potent quinoline and pyrroloquinoline ammosamide analogues as inhibitors of quinone reductase 2.
J.Med.Chem., 55, 2012
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3L3M
 | | PARP complexed with A927929 | | Descriptor: | 2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimidazole-7-carboxamide, Poly [ADP-ribose] polymerase 1 | | Authors: | Park, C.H. | | Deposit date: | 2009-12-17 | | Release date: | 2010-06-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Optimization of phenyl-substituted benzimidazole carboxamide poly(ADP-ribose) polymerase inhibitors: identification of (S)-2-(2-fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benzimidazole-4-carboxamide (A-966492), a highly potent and efficacious inhibitor.
J.Med.Chem., 53, 2010
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8OKM
 | | Crystal structure of F2F-2020197-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2023-03-28 | | Release date: | 2023-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination.
Eur.J.Med.Chem., 253, 2023
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8OKL
 | | Crystal structure of F2F-2020185-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2023-03-28 | | Release date: | 2023-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination.
Eur.J.Med.Chem., 253, 2023
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8OKK
 | | Crystal structure of F2F-2020184-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2023-03-28 | | Release date: | 2023-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination.
Eur.J.Med.Chem., 253, 2023
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8OKN
 | | Crystal structure of F2F-2020198-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2023-03-28 | | Release date: | 2023-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination.
Eur.J.Med.Chem., 253, 2023
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7CBQ
 | | Crystal structure of PDE4D catalytic domain in complex with Apremilast | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide, ... | | Authors: | Zhang, X.L, Xu, Y.C. | | Deposit date: | 2020-06-13 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Design, synthesis, and biological evaluation of tetrahydroisoquinolines derivatives as novel, selective PDE4 inhibitors for antipsoriasis treatment.
Eur.J.Med.Chem., 211, 2021
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3CGO
 | | IRAK-4 Inhibitors (Part II)- A structure based assessment of imidazo[1,2 a]pyridine binding | | Descriptor: | 2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide, Mitogen-activated protein kinase 10 | | Authors: | Ceska, T.A, Platt, A, Fortunato, M, Dickson, K.M, Beevers, R. | | Deposit date: | 2008-03-06 | | Release date: | 2008-06-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | IRAK-4 inhibitors. Part II: A structure-based assessment of imidazo[1,2-a]pyridine binding
Bioorg.Med.Chem.Lett., 18, 2008
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4OSF
 | | 4-(2-isothiocyanatoethyl)phenol inhibitor complexed with Macrophage Migration Inhibitory Factor | | Descriptor: | CHLORIDE ION, ISOPROPYL ALCOHOL, Macrophage migration inhibitory factor, ... | | Authors: | Spencer, E.S, Dale, E.J, Gommans, A.L, Vo, C.T, Rutledge, M.T, Nakatani, Y, Gamble, A.B, Smith, R.A.J, Wilbanks, S.M, Hampton, M.B, Tyndall, J.D.A. | | Deposit date: | 2014-02-12 | | Release date: | 2014-03-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Multiple binding modes of isothiocyanates that inhibit macrophage migration inhibitory factor
Eur.J.Med.Chem., 93, 2015
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3CGF
 | | IRAK-4 Inhibitors (Part II)- A structure based assessment of imidazo[1,2 a]pyridine binding | | Descriptor: | Mitogen-activated protein kinase 10, N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine | | Authors: | Ceska, T.A, Platt, A, Fortunato, M, Dickson, K.M, Buckley, G. | | Deposit date: | 2008-03-05 | | Release date: | 2008-06-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | IRAK-4 inhibitors. Part II: A structure-based assessment of imidazo[1,2-a]pyridine binding
Bioorg.Med.Chem.Lett., 18, 2008
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7CBJ
 | | Crystal structure of PDE4D catalytic domain in complex with compound 36 | | Descriptor: | (1S)-1-[(7-chloranyl-1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Zhang, X.L, Xu, Y.C. | | Deposit date: | 2020-06-12 | | Release date: | 2021-06-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Design, synthesis, and biological evaluation of tetrahydroisoquinolines derivatives as novel, selective PDE4 inhibitors for antipsoriasis treatment.
Eur.J.Med.Chem., 211, 2021
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6L8L
 | | C-Src in complex with ibrutinib | | Descriptor: | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Guo, M, Dai, S, Chen, L, Chen, Y. | | Deposit date: | 2019-11-06 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.888 Å) | | Cite: | Characterization of ibrutinib as a non-covalent inhibitor of SRC-family kinases.
Bioorg.Med.Chem.Lett., 34, 2020
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4OEW
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Chen, T.T, Ren, J, Xu, Y.C. | | Deposit date: | 2014-01-14 | | Release date: | 2015-04-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
J.Med.Chem., 57, 2014
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3KRX
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4OEX
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Chen, T.T, Ren, J, Xu, Y.C. | | Deposit date: | 2014-01-14 | | Release date: | 2015-04-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
J.Med.Chem., 57, 2014
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4OBQ
 | | MAP4K4 in complex with inhibitor (compound 31), N-[3-(4-AMINOQUINAZOLIN-6-YL)-5-FLUOROPHENYL]-2-(PYRROLIDIN-1-YL)ACETAMIDE | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, Mitogen-activated protein kinase kinase kinase kinase 4, ... | | Authors: | Harris, S.F, Wu, P, Coons, M. | | Deposit date: | 2014-01-07 | | Release date: | 2014-04-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
J.Med.Chem., 57, 2014
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6X4L
 | | PANK3 complex structure with compound PZ-3565 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one, CHLORIDE ION, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2020-05-22 | | Release date: | 2021-11-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators.
Bioorg.Med.Chem., 52, 2021
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6X4K
 | | PANK3 complex structure with compound PZ-2890 | | Descriptor: | 1,2-ETHANEDIOL, 4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide, CHLORIDE ION, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2020-05-22 | | Release date: | 2021-11-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators.
Bioorg.Med.Chem., 52, 2021
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6X4J
 | | PANK3 complex structure with compound PZ-2863 | | Descriptor: | 1,2-ETHANEDIOL, 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile, MAGNESIUM ION, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2020-05-22 | | Release date: | 2021-11-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators.
Bioorg.Med.Chem., 52, 2021
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