6I8T
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![BU of 6i8t by Molmil](/molmil-images/mine/6i8t) | |
5VMP
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![BU of 5vmp by Molmil](/molmil-images/mine/5vmp) | Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714 | Descriptor: | 3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | Authors: | Hosfield, D.J. | Deposit date: | 2017-04-28 | Release date: | 2017-09-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models. ACS Med Chem Lett, 8, 2017
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5VOM
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![BU of 5vom by Molmil](/molmil-images/mine/5vom) | Benzopiperazine BET bromodomain inhibitor in complex with BD1 of Brd4 | Descriptor: | 3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide, Bromodomain-containing protein 4 | Authors: | Toms, A.V, Herbertz, T. | Deposit date: | 2017-05-03 | Release date: | 2017-08-02 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Design and Optimization of Benzopiperazines as Potent Inhibitors of BET Bromodomains. ACS Med Chem Lett, 8, 2017
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6K1S
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![BU of 6k1s by Molmil](/molmil-images/mine/6k1s) | Discovery of Potent and Selective Covalent Protein Arginine Methyltransferase (PRMT5) Inhibitors | Descriptor: | 1,2-ETHANEDIOL, 2-[[7-[(2~{R},3~{R},4~{S},5~{R})-5-[(~{R})-(4-chlorophenyl)-oxidanyl-methyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanal, DIMETHYL SULFOXIDE, ... | Authors: | Tong, S, Lin, H. | Deposit date: | 2019-05-12 | Release date: | 2019-06-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of Potent and Selective Covalent Protein Arginine Methyltransferase 5 (PRMT5) Inhibitors. Acs Med.Chem.Lett., 10, 2019
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5W5O
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5ZXI
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![BU of 5zxi by Molmil](/molmil-images/mine/5zxi) | Co-crystal structure of an Inhibitor in complex with human PPARdelta LBD | Descriptor: | 6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid, Peroxisome proliferator-activated receptor delta | Authors: | Rani, S.T, Laxminarasimhan, A, Senaiar, R.S, Krishnamurthy, N. | Deposit date: | 2018-05-21 | Release date: | 2019-04-03 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Selective PPAR delta Modulators Improve Mitochondrial Function: Potential Treatment for Duchenne Muscular Dystrophy (DMD). ACS Med Chem Lett, 9, 2018
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6A7E
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![BU of 6a7e by Molmil](/molmil-images/mine/6a7e) | Human dihydrofolate reductase complexed with NADPH and BT2 | Descriptor: | 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Vanichtanankul, J, Tarnchompoo, B, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y. | Deposit date: | 2018-07-02 | Release date: | 2019-04-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett, 9, 2018
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7A2A
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![BU of 7a2a by Molmil](/molmil-images/mine/7a2a) | Crystal Structure of EGFR-T790M/V948R in Complex with Spebrutinib and EAI001 | Descriptor: | (2R)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide, CHLORIDE ION, Epidermal growth factor receptor, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2020-08-17 | Release date: | 2020-11-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Complex Crystal Structures of EGFR with Third-Generation Kinase Inhibitors and Simultaneously Bound Allosteric Ligands. Acs Med.Chem.Lett., 11, 2020
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6A2N
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![BU of 6a2n by Molmil](/molmil-images/mine/6a2n) | Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT2, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | Deposit date: | 2018-06-12 | Release date: | 2019-04-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett, 9, 2018
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6A7C
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![BU of 6a7c by Molmil](/molmil-images/mine/6a7c) | Human dihydrofolate reductase complexed with NADPH and BT1 | Descriptor: | 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Vanichtanankul, J, Tarnchompoo, B, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y. | Deposit date: | 2018-07-02 | Release date: | 2019-04-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett, 9, 2018
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6A2L
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![BU of 6a2l by Molmil](/molmil-images/mine/6a2l) | Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT1, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | Deposit date: | 2018-06-12 | Release date: | 2019-04-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett, 9, 2018
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6A2P
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![BU of 6a2p by Molmil](/molmil-images/mine/6a2p) | Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT3, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine), Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | Deposit date: | 2018-06-12 | Release date: | 2019-04-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett, 9, 2018
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7K3D
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![BU of 7k3d by Molmil](/molmil-images/mine/7k3d) | The structure of NTMT1 in complex with compound DC1-13 | Descriptor: | N-terminal Xaa-Pro-Lys N-methyltransferase 1, N~2~-{(2S)-1-[(naphthalen-1-yl)acetyl]-2,5-dihydro-1H-pyrrole-2-carbonyl}-L-lysyl-L-argininamide, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Chen, D, Huang, R, Noinaj, N. | Deposit date: | 2020-09-11 | Release date: | 2021-04-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Structure-based Discovery of Cell-Potent Peptidomimetic Inhibitors for Protein N-Terminal Methyltransferase 1. Acs Med.Chem.Lett., 12, 2021
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6A2O
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![BU of 6a2o by Molmil](/molmil-images/mine/6a2o) | Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT3, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine), Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | Deposit date: | 2018-06-12 | Release date: | 2019-04-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett, 9, 2018
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6A2M
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![BU of 6a2m by Molmil](/molmil-images/mine/6a2m) | Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT2, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | Deposit date: | 2018-06-12 | Release date: | 2019-04-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett, 9, 2018
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6A2K
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![BU of 6a2k by Molmil](/molmil-images/mine/6a2k) | Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT1, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | Deposit date: | 2018-06-12 | Release date: | 2019-04-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett, 9, 2018
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7KRD
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![BU of 7krd by Molmil](/molmil-images/mine/7krd) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-(3-chloro-5-cyanophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ702) | Descriptor: | 4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | Authors: | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2020-11-19 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead. Acs Med.Chem.Lett., 12, 2021
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7B3Q
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![BU of 7b3q by Molmil](/molmil-images/mine/7b3q) | Crystal structure of c-MET bound by compound 1 | Descriptor: | 1-(phenylmethyl)-5~{H}-pyrrolo[3,2-c]pyridin-4-one, Hepatocyte growth factor receptor, SULFATE ION | Authors: | Collie, G.W. | Deposit date: | 2020-12-01 | Release date: | 2020-12-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET. Acs Med.Chem.Lett., 12, 2021
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7B40
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![BU of 7b40 by Molmil](/molmil-images/mine/7b40) | Crystal structure of c-MET bound by compound 6 | Descriptor: | 3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine, Hepatocyte growth factor receptor | Authors: | Collie, G.W. | Deposit date: | 2020-12-01 | Release date: | 2020-12-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET. Acs Med.Chem.Lett., 12, 2021
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7B3W
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![BU of 7b3w by Molmil](/molmil-images/mine/7b3w) | Crystal structure of c-MET bound by compound 4 | Descriptor: | 1,2-ETHANEDIOL, 3-(6-fluoranyl-1~{H}-indazol-4-yl)-4,5-dihydro-1~{H}-pyrrolo[3,4-b]pyrrol-6-one, Hepatocyte growth factor receptor | Authors: | Collie, G.W. | Deposit date: | 2020-12-01 | Release date: | 2020-12-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET. Acs Med.Chem.Lett., 12, 2021
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7B3V
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![BU of 7b3v by Molmil](/molmil-images/mine/7b3v) | Crystal structure of c-MET bound by compound 3 | Descriptor: | 3-(3-methyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1~{H}-pyrrolo[3,4-b]pyrrol-6-one, Hepatocyte growth factor receptor | Authors: | Collie, G.W. | Deposit date: | 2020-12-01 | Release date: | 2020-12-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET. Acs Med.Chem.Lett., 12, 2021
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7B44
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![BU of 7b44 by Molmil](/molmil-images/mine/7b44) | Crystal structure of c-MET bound by compound S1 | Descriptor: | 5-methoxy-1~{H}-indazole, DIMETHYL SULFOXIDE, Hepatocyte growth factor receptor, ... | Authors: | Collie, G.W. | Deposit date: | 2020-12-02 | Release date: | 2020-12-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET. Acs Med.Chem.Lett., 12, 2021
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7KRF
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![BU of 7krf by Molmil](/molmil-images/mine/7krf) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-(2-cyanovinyl)-5-fluorophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ710) | Descriptor: | 4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | Authors: | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2020-11-19 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead. Acs Med.Chem.Lett., 12, 2021
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7KRC
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![BU of 7krc by Molmil](/molmil-images/mine/7krc) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-chloro-5-(2-cyanovinyl)phenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ709) | Descriptor: | 4-{3-chloro-5-[(E)-2-cyanoethenyl]phenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | Authors: | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2020-11-19 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead. Acs Med.Chem.Lett., 12, 2021
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6B1C
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![BU of 6b1c by Molmil](/molmil-images/mine/6b1c) | Macrophage Migration Inhibitory Factor in complex with a Naphthyridinone Inhibitor (4a) | Descriptor: | 2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one, Macrophage migration inhibitory factor, SULFATE ION | Authors: | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | Deposit date: | 2017-09-18 | Release date: | 2018-01-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.163 Å) | Cite: | Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor. ACS Med Chem Lett, 8, 2017
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