3KEJ
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![BU of 3kej by Molmil](/molmil-images/mine/3kej) | Crystal Structure of Human MMP-13 complexed with a (pyridin-4-yl)-2H-tetrazole compound | Descriptor: | 4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2H-tetrazol-2-yl)methyl]benzoic acid, CALCIUM ION, Collagenase 3, ... | Authors: | Shieh, H.-S, Collins, B, Schnute, M.E. | Deposit date: | 2009-10-26 | Release date: | 2010-11-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis. Bioorg.Med.Chem.Lett., 20, 2010
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5LZJ
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![BU of 5lzj by Molmil](/molmil-images/mine/5lzj) | Cholera toxin El Tor B-pentamer in complex with inhibitor Laura237 | Descriptor: | (~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide, Cholera enterotoxin subunit B, DI(HYDROXYETHYL)ETHER, ... | Authors: | Heggelund, J.E, Krengel, U. | Deposit date: | 2016-09-29 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Towards new cholera prophylactics and treatment: Crystal structures of bacterial enterotoxins in complex with GM1 mimics. Sci Rep, 7, 2017
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8IXS
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![BU of 8ixs by Molmil](/molmil-images/mine/8ixs) | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | Descriptor: | (2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION | Authors: | Nomura, A, Yamaguchi, K, Adachi, T. | Deposit date: | 2023-04-03 | Release date: | 2023-06-14 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor. Acs Med.Chem.Lett., 14, 2023
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8IVR
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![BU of 8ivr by Molmil](/molmil-images/mine/8ivr) | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | Descriptor: | (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION | Authors: | Nomura, A, Yamaguchi, K, Adachi, T. | Deposit date: | 2023-03-28 | Release date: | 2023-06-14 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor. Acs Med.Chem.Lett., 14, 2023
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8IVG
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![BU of 8ivg by Molmil](/molmil-images/mine/8ivg) | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | Descriptor: | (3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Kelch-like ECH-associated protein 1, ... | Authors: | Otake, K, Ubukata, M, Nagahashi, N, Ogawa, N, Hantani, Y, Hantani, R, Adachi, T, Nomura, A, Yamaguchi, K, Maekawa, M, Mamada, H, Motomura, T, Sato, M, Harada, K. | Deposit date: | 2023-03-27 | Release date: | 2023-06-14 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor. Acs Med.Chem.Lett., 14, 2023
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3KJQ
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![BU of 3kjq by Molmil](/molmil-images/mine/3kjq) | Caspase 8 with covalent inhibitor | Descriptor: | (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid, Caspase-8 | Authors: | Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G. | Deposit date: | 2009-11-03 | Release date: | 2010-08-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors. Biochim.Biophys.Acta, 1804, 2010
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7BKG
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![BU of 7bkg by Molmil](/molmil-images/mine/7bkg) | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (2) | Descriptor: | 5,6-dihydro-2-imino-2H,4H-thiazolo(5,4,3-IJ)quinoline, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Schreuder, H.A, Liesum, A. | Deposit date: | 2021-01-15 | Release date: | 2021-03-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.326 Å) | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders. Molecules, 26, 2021
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7BLE
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![BU of 7ble by Molmil](/molmil-images/mine/7ble) | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (3) | Descriptor: | 3-ethyl-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Schreuder, H.A, Liesum, A. | Deposit date: | 2021-01-18 | Release date: | 2021-03-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.809 Å) | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders. Molecules, 26, 2021
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5NN6
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![BU of 5nn6 by Molmil](/molmil-images/mine/5nn6) | Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in complex with N-hydroxyethyl-1-deoxynojirimycin | Descriptor: | (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Roig-Zamboni, V, Cobucci-Ponzano, B, Iacono, R, Ferrara, M.C, Germany, S, Parenti, G, Bourne, Y, Moracci, M. | Deposit date: | 2017-04-08 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of human lysosomal acid alpha-glucosidase-a guide for the treatment of Pompe disease. Nat Commun, 8, 2017
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5NN4
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![BU of 5nn4 by Molmil](/molmil-images/mine/5nn4) | Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in complex with N-acetyl-cysteine | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Roig-Zamboni, V, Cobucci-Ponzano, B, Iacono, R, Ferrara, M.C, Germany, S, Parenti, G, Bourne, Y, Moracci, M. | Deposit date: | 2017-04-08 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structure of human lysosomal acid alpha-glucosidase-a guide for the treatment of Pompe disease. Nat Commun, 8, 2017
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5NN5
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![BU of 5nn5 by Molmil](/molmil-images/mine/5nn5) | Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in complex with 1-deoxynojirimycin | Descriptor: | 1,2-ETHANEDIOL, 1-DEOXYNOJIRIMYCIN, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Roig-Zamboni, V, Cobucci-Ponzano, B, Iacono, R, Ferrara, M.C, Germany, S, Parenti, G, Bourne, Y, Moracci, M. | Deposit date: | 2017-04-08 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of human lysosomal acid alpha-glucosidase-a guide for the treatment of Pompe disease. Nat Commun, 8, 2017
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3L13
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![BU of 3l13 by Molmil](/molmil-images/mine/3l13) | Crystal Structures of Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors | Descriptor: | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, [3-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methanol | Authors: | Murray, J.M, Wiesmann, C. | Deposit date: | 2009-12-10 | Release date: | 2010-02-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer. J.Med.Chem., 53, 2010
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3KWF
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![BU of 3kwf by Molmil](/molmil-images/mine/3kwf) | human DPP-IV with carmegliptin (S)-1-((2S,3S,11bS)-2-Amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl)-4-fluoromethyl-pyrrolidin-2-one | Descriptor: | (4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 | Authors: | Hennig, M, Stihle, M, Thoma, R. | Deposit date: | 2009-12-01 | Release date: | 2010-01-12 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of carmegliptin: A potent and long-acting dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes. Bioorg.Med.Chem.Lett., 20, 2010
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3L3L
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![BU of 3l3l by Molmil](/molmil-images/mine/3l3l) | PARP complexed with A906894 | Descriptor: | 3-oxo-2-piperidin-4-yl-2,3-dihydro-1H-isoindole-4-carboxamide, Poly [ADP-ribose] polymerase 1 | Authors: | Park, C.H. | Deposit date: | 2009-12-17 | Release date: | 2010-12-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery and SAR of substituted 3-oxoisoindoline-4-carboxamides as potent inhibitors of poly(ADP-ribose) polymerase (PARP) for the treatment of cancer. Bioorg.Med.Chem.Lett., 20, 2010
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7MCF
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![BU of 7mcf by Molmil](/molmil-images/mine/7mcf) | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | Descriptor: | 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, Bromodomain-containing protein 4 | Authors: | Sheriff, S. | Deposit date: | 2021-04-02 | Release date: | 2021-05-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Development of BET inhibitors as potential treatments for cancer: A search for structural diversity. Bioorg.Med.Chem.Lett., 44, 2021
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3UW4
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![BU of 3uw4 by Molmil](/molmil-images/mine/3uw4) | Crystal structure of cIAP1 BIR3 bound to GDC0152 | Descriptor: | Baculoviral IAP repeat-containing protein 2, Baculoviral IAP repeat-containing protein 4, GDC0152, ... | Authors: | Maurer, B, Hymowitz, S. | Deposit date: | 2011-11-30 | Release date: | 2012-02-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152). J.Med.Chem., 55, 2012
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7MCE
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![BU of 7mce by Molmil](/molmil-images/mine/7mce) | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol | Descriptor: | 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol, Bromodomain-containing protein 4 | Authors: | Sheriff, S. | Deposit date: | 2021-04-02 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Development of BET inhibitors as potential treatments for cancer: A new carboline chemotype. Bioorg.Med.Chem.Lett., 51, 2021
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7MCR
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![BU of 7mcr by Molmil](/molmil-images/mine/7mcr) | Human Apex/Ref1 homodimer formed under oxidative condition | Descriptor: | DNA-(apurinic or apyrimidinic site) endonuclease, mitochondrial, MAGNESIUM ION | Authors: | Nam, Y.W, Yang, S. | Deposit date: | 2021-04-02 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Development of Novel Apurinic/Aprymidinic Endonuclease/Redox-factor 1 Inhibitors for the Treatment of Human Melanoma To Be Published
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7MEV
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![BU of 7mev by Molmil](/molmil-images/mine/7mev) | Human Apex/Ref1 monomer with C138A mutation | Descriptor: | DNA-(apurinic or apyrimidinic site) endonuclease, mitochondrial, GLYCEROL, ... | Authors: | Nam, Y.W, Yang, S. | Deposit date: | 2021-04-07 | Release date: | 2022-04-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The Development of Novel Apurinic/Aprymidinic Endonuclease/Redox-factor 1 Inhibitors for the Treatment of Human Melanoma To Be Published
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7NBJ
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![BU of 7nbj by Molmil](/molmil-images/mine/7nbj) | |
7NBM
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![BU of 7nbm by Molmil](/molmil-images/mine/7nbm) | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the bisubstrate-like inhibitor (33) | Descriptor: | (E)-3-((5,6-dihydro-2H,4H-thiazolo[5,4,3-ij]quinolin-2-ylidene)amino)-2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methylpropan-1-one, Nicotinamide N-methyltransferase | Authors: | Schreuder, H.A, Liesum, A. | Deposit date: | 2021-01-27 | Release date: | 2021-03-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.691 Å) | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders. Molecules, 26, 2021
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7NBQ
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![BU of 7nbq by Molmil](/molmil-images/mine/7nbq) | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (4) | Descriptor: | 2-methyl-1,2,6,7-tetrahydro-3H,5H-pyrido[3,2,1-ij]quinazolin-3-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Schreuder, H.A, Liesum, A. | Deposit date: | 2021-01-27 | Release date: | 2021-03-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.479 Å) | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders. Molecules, 26, 2021
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5I7U
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![BU of 5i7u by Molmil](/molmil-images/mine/5i7u) | Human DPP4 in complex with a novel tricyclic hetero-cycle inhibitor | Descriptor: | 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G. | Deposit date: | 2016-02-18 | Release date: | 2016-06-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of Novel Tricyclic Heterocycles as Potent and Selective DPP-4 Inhibitors for the Treatment of Type 2 Diabetes. Acs Med.Chem.Lett., 7, 2016
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2MSR
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![BU of 2msr by Molmil](/molmil-images/mine/2msr) | Solution structure of LEDGF/p75 IBD in complex with MLL1 peptide (140-160) | Descriptor: | Histone-lysine N-methyltransferase 2A, PC4 and SFRS1-interacting protein | Authors: | Cermakova, K, Tesina, P, Demeulemeester, J, El Ashkar, S, Mereau, H, Schwaller, J, Rezacova, P, Veverka, V, De Rijck, J. | Deposit date: | 2014-08-05 | Release date: | 2014-08-20 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Validation and Structural Characterization of the LEDGF/p75-MLL Interface as a New Target for the Treatment of MLL-Dependent Leukemia. Cancer Res., 74, 2014
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5JCG
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![BU of 5jcg by Molmil](/molmil-images/mine/5jcg) | |