4IH7
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4D78
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![BU of 4d78 by Molmil](/molmil-images/mine/4d78) | Cytochrome P450 3A4 bound to an inhibitor | Descriptor: | CYTOCHROME P450 3A4, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Sevrioukova, I, Poulos, T. | Deposit date: | 2014-11-21 | Release date: | 2015-09-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model. J.Med.Chem., 59, 2016
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4OVF
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![BU of 4ovf by Molmil](/molmil-images/mine/4ovf) | E. coli sliding clamp in complex with (R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid | Descriptor: | (2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid, CALCIUM ION, CHLORIDE ION, ... | Authors: | Yin, Z, Oakley, A.J. | Deposit date: | 2014-02-21 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Bacterial Sliding Clamp Inhibitors that Mimic the Sequential Binding Mechanism of Endogenous Linear Motifs. J.Med.Chem., 58, 2015
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4OGN
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![BU of 4ogn by Molmil](/molmil-images/mine/4ogn) | Co-Crystal Structure of MDM2 with Inhbitor Compound 3 | Descriptor: | 6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | Deposit date: | 2014-01-16 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.377 Å) | Cite: | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres. J.Med.Chem., 57, 2014
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4OGT
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![BU of 4ogt by Molmil](/molmil-images/mine/4ogt) | Co-Crystal Structure of MDM2 with Inhbitor Compound 46 | Descriptor: | 6-{[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | Deposit date: | 2014-01-16 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5361 Å) | Cite: | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres. J.Med.Chem., 57, 2014
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4OVH
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![BU of 4ovh by Molmil](/molmil-images/mine/4ovh) | E. coli sliding clamp in complex with (R)-6-bromo-9-(2-(carboxymethylamino)-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid | Descriptor: | (2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid, CALCIUM ION, CHLORIDE ION, ... | Authors: | Yin, Z, Oakley, A.J. | Deposit date: | 2014-02-21 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Bacterial Sliding Clamp Inhibitors that Mimic the Sequential Binding Mechanism of Endogenous Linear Motifs. J.Med.Chem., 58, 2015
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4OCC
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![BU of 4occ by Molmil](/molmil-images/mine/4occ) | co-crystal structure of MDM2(17-111) in complex with compound 48 | Descriptor: | E3 ubiquitin-protein ligase Mdm2, [(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid | Authors: | Huang, X. | Deposit date: | 2014-01-08 | Release date: | 2014-04-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres. J.Med.Chem., 57, 2014
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4ODF
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![BU of 4odf by Molmil](/molmil-images/mine/4odf) | Co-Crystal Structure of MDM2 with Inhibitor Compound 47 | Descriptor: | 6-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid, E3 ubiquitin-protein ligase Mdm2 | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | Deposit date: | 2014-01-10 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2006 Å) | Cite: | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres. J.Med.Chem., 57, 2014
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5W5K
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![BU of 5w5k by Molmil](/molmil-images/mine/5w5k) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with KV70 | Descriptor: | 10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium, Histone deacetylase 6, POTASSIUM ION, ... | Authors: | Porter, N.J, Christianson, D.W. | Deposit date: | 2017-06-15 | Release date: | 2018-06-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Synthesis and Biological Investigation of Phenothiazine-Based Benzhydroxamic Acids as Selective Histone Deacetylase 6 Inhibitors. J.Med.Chem., 62, 2019
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4D6Z
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4D75
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![BU of 4d75 by Molmil](/molmil-images/mine/4d75) | Cytochrome P450 3A4 bound to an inhibitor | Descriptor: | CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate | Authors: | Sevrioukova, I, Poulos, T. | Deposit date: | 2014-11-19 | Release date: | 2015-09-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model. J.Med.Chem., 59, 2016
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4DZB
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4L3P
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![BU of 4l3p by Molmil](/molmil-images/mine/4l3p) | Crystal Structure of 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine bound to TAK1-TAB1 | Descriptor: | 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine, Mitogen-activated protein kinase kinase kinase 7, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera | Authors: | Wang, J, Hornberger, K.R, Crew, A.P, Steinbacher, S, Maskos, K, Moertl, M. | Deposit date: | 2013-06-06 | Release date: | 2013-06-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Discovery and optimization of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1. Bioorg.Med.Chem.Lett., 23, 2013
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4ERF
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![BU of 4erf by Molmil](/molmil-images/mine/4erf) | crystal structure of MDM2 (17-111) in complex with compound 29 (AM-8553) | Descriptor: | E3 ubiquitin-protein ligase Mdm2, {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid | Authors: | Huang, X. | Deposit date: | 2012-04-20 | Release date: | 2012-05-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based design of novel inhibitors of the MDM2-p53 interaction. J.Med.Chem., 55, 2012
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4L52
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![BU of 4l52 by Molmil](/molmil-images/mine/4l52) | Crystal Structure of 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethan-1-one bound to TAK1-TAB1 | Descriptor: | 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone, Mitogen-activated protein kinase kinase kinase 7, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera | Authors: | Wang, J, Hornberger, K.R, Crew, A.P, Jestel, A, Maskos, K, Moertl, M. | Deposit date: | 2013-06-10 | Release date: | 2013-07-03 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Discovery and optimization of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1. Bioorg.Med.Chem.Lett., 23, 2013
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4ERE
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![BU of 4ere by Molmil](/molmil-images/mine/4ere) | crystal structure of MDM2 (17-111) in complex with compound 23 | Descriptor: | E3 ubiquitin-protein ligase Mdm2, SULFATE ION, [(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]acetic acid | Authors: | Huang, X. | Deposit date: | 2012-04-20 | Release date: | 2012-05-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-based design of novel inhibitors of the MDM2-p53 interaction. J.Med.Chem., 55, 2012
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6C3N
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![BU of 6c3n by Molmil](/molmil-images/mine/6c3n) | Crystal structure of BCL6 BTB domain in complex with compound 7CC5 | Descriptor: | B-cell lymphoma 6 protein, N-(2-phenylethyl)-N'-pyridin-3-ylthiourea | Authors: | Linhares, B, Cheng, H, Xue, F, Cierpicki, T. | Deposit date: | 2018-01-10 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.53170586 Å) | Cite: | Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design. J.Med.Chem., 61, 2018
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6C3L
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![BU of 6c3l by Molmil](/molmil-images/mine/6c3l) | Crystal structure of BCL6 BTB domain with compound 15f | Descriptor: | B-cell lymphoma 6 protein, N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea | Authors: | Linhares, B, Cheng, H, Cierpicki, T, Xue, F. | Deposit date: | 2018-01-10 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.46092153 Å) | Cite: | Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design. J.Med.Chem., 61, 2018
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6CQ1
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![BU of 6cq1 by Molmil](/molmil-images/mine/6cq1) | BCL6 BTB domain in complex with 15a | Descriptor: | 2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide, B-cell lymphoma 6 protein | Authors: | Linhares, B.M, Cheng, H, Xue, F, Cierpicki, T. | Deposit date: | 2018-03-14 | Release date: | 2019-03-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.69921041 Å) | Cite: | Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design. J.Med.Chem., 61, 2018
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5ZNJ
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![BU of 5znj by Molmil](/molmil-images/mine/5znj) | Crystal structure of a bacterial ProRS with ligands | Descriptor: | 7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one, GLYCEROL, MAGNESIUM ION, ... | Authors: | Cheng, B, Yu, Y, Zhou, H. | Deposit date: | 2018-04-09 | Release date: | 2019-05-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structure-Guided Design of Halofuginone Derivatives as ATP-Aided Inhibitors Against Bacterial Prolyl-tRNA Synthetase. J.Med.Chem., 65, 2022
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3QJZ
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![BU of 3qjz by Molmil](/molmil-images/mine/3qjz) | Crystal structure of PI3K-gamma in complex with benzothiazole 1 | Descriptor: | N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2011-01-31 | Release date: | 2011-03-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery and Optimization of a Series of Benzothiazole Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors. J.Med.Chem., 54, 2011
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2JC1
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![BU of 2jc1 by Molmil](/molmil-images/mine/2jc1) | CRYSTAL STRUCTURE OF HEPATITIS C VIRUS POLYMERASE IN COMPLEX WITH INHIBITOR SB698223 | Descriptor: | (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID, RNA-DEPENDENT RNA-POLYMERASE | Authors: | Wonacott, A, Skarzynski, T, Singh, O.M. | Deposit date: | 2006-12-18 | Release date: | 2007-02-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Optimization of Novel Acyl Pyrrolidine Inhibitors of Hepatitis C Virus RNA-Dependent RNA Polymerase Leading to a Development Candidate. J.Med.Chem., 50, 2007
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2JC0
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![BU of 2jc0 by Molmil](/molmil-images/mine/2jc0) | CRYSTAL STRUCTURE OF HEPATITIS C VIRUS POLYMERASE IN COMPLEX WITH INHIBITOR SB655264 | Descriptor: | (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID, RNA-DEPENDENT RNA-POLYMERASE | Authors: | Wonacott, A, Skarzynski, T, Singh, O.M. | Deposit date: | 2006-12-18 | Release date: | 2007-02-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Optimization of Novel Acyl Pyrrolidine Inhibitors of Hepatitis C Virus RNA-Dependent RNA Polymerase Leading to a Development Candidate. J.Med.Chem., 50, 2007
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5ZHI
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![BU of 5zhi by Molmil](/molmil-images/mine/5zhi) | Apo crystal structure of TrmD from Mycobacterium tuberculosis | Descriptor: | tRNA (guanine-N(1)-)-methyltransferase | Authors: | Zhong, W, Pasunooti, K.K, Balamkundu, S, Wong, Y.W, Nah, Q, Liu, C.F, Lescar, J, Dedon, P.C. | Deposit date: | 2018-03-13 | Release date: | 2019-03-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Thienopyrimidinone Derivatives That Inhibit Bacterial tRNA (Guanine37-N1)-Methyltransferase (TrmD) by Restructuring the Active Site with a Tyrosine-Flipping Mechanism. J.Med.Chem., 62, 2019
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5ZHM
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![BU of 5zhm by Molmil](/molmil-images/mine/5zhm) | Crystal structure of TrmD from Pseudomonas aeruginosa in complex with active-site inhibitor | Descriptor: | N-({4-[(diethylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide, S-ADENOSYLMETHIONINE, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Zhong, W, Pasunooti, K.K, Balamkundu, S, Wong, Y.W, Nah, Q, Liu, C.F, Lescar, J, Dedon, P.C. | Deposit date: | 2018-03-13 | Release date: | 2019-03-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Thienopyrimidinone Derivatives That Inhibit Bacterial tRNA (Guanine37-N1)-Methyltransferase (TrmD) by Restructuring the Active Site with a Tyrosine-Flipping Mechanism. J.Med.Chem., 62, 2019
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