6HGV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hgv by Molmil](/molmil-images/mine/6hgv) | Soluble epoxide hydrolase in complex with talinolol | Descriptor: | Bifunctional epoxide hydrolase 2, MAGNESIUM ION, R-Talinolol | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | Deposit date: | 2018-08-23 | Release date: | 2019-07-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Computer-Aided Selective Optimization of Side Activities of Talinolol. Acs Med.Chem.Lett., 10, 2019
|
|
6HI8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hi8 by Molmil](/molmil-images/mine/6hi8) | The ATAD2 bromodomain in complex with compound 11 | Descriptor: | 2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-methyl-propanamide, ATPase family AAA domain-containing protein 2, SULFATE ION | Authors: | Sledz, P, Caflisch, A. | Deposit date: | 2018-08-29 | Release date: | 2019-10-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. Acs Med.Chem.Lett., 11, 2020
|
|
6HID
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hid by Molmil](/molmil-images/mine/6hid) | The ATAD2 bromodomain in complex with compound 16 | Descriptor: | ATPase family AAA domain-containing protein 2, SULFATE ION, ~{N}-[4-ethanoyl-5-(4-morpholin-4-ylcarbonylphenyl)-1,3-thiazol-2-yl]piperazine-2-carboxamide | Authors: | Sledz, P, Caflisch, A. | Deposit date: | 2018-08-29 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.768 Å) | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. Acs Med.Chem.Lett., 11, 2020
|
|
6XXT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xxt by Molmil](/molmil-images/mine/6xxt) | |
5UOR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uor by Molmil](/molmil-images/mine/5uor) | Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure | Descriptor: | 6-{[(2S)-4-methylmorpholin-2-yl]methoxy}-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase 5, SULFATE ION | Authors: | Dougan, D.R. | Deposit date: | 2017-02-01 | Release date: | 2017-06-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure. ACS Med Chem Lett, 8, 2017
|
|
6JID
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jid by Molmil](/molmil-images/mine/6jid) | Human MTHFD2 in complex with Compound 1 | Descriptor: | 5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ... | Authors: | Suzuki, M, Matsui, Y, Matsuhashi, N, Kawai, J. | Deposit date: | 2019-02-20 | Release date: | 2019-06-05 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-Based Design and Synthesis of an Isozyme-Selective MTHFD2 Inhibitor with a Tricyclic Coumarin Scaffold. Acs Med.Chem.Lett., 10, 2019
|
|
6XVW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xvw by Molmil](/molmil-images/mine/6xvw) | |
6OOO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ooo by Molmil](/molmil-images/mine/6ooo) | Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-IV-226. | Descriptor: | (3S,5R)-5-amino-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | Deposit date: | 2019-04-23 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Optimization of Small Molecules That Sensitize HIV-1 Infected Cells to Antibody-Dependent Cellular Cytotoxicity. Acs Med.Chem.Lett., 11, 2020
|
|
6GXK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gxk by Molmil](/molmil-images/mine/6gxk) | Crystal structure of Aldo-Keto Reductase 1C3 (AKR1C3) complexed with inhibitor. | Descriptor: | 1,2-ETHANEDIOL, 4-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]methyl]-1,2,5-oxadiazol-3-one, Aldo-keto reductase family 1 member C3, ... | Authors: | Goyal, P, Wahlgren, W.Y, Friemann, R. | Deposit date: | 2018-06-27 | Release date: | 2019-05-08 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Bioisosteres of Indomethacin as Inhibitors of Aldo-Keto Reductase 1C3. Acs Med.Chem.Lett., 10, 2019
|
|
6W50
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w50 by Molmil](/molmil-images/mine/6w50) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((10R,14S)- 14-(4-(3-CHLORO-2,6-DIFLUOROPHENYL)-6-OXO-3,6-DIHYDRO- 1(2H)-PYRIDINYL)-10-METHYL-9-OXO-8,16- DIAZATRICYCLO[13.3.1.0~2,7~]NONADECA-1(19),2,4,6,15,17- HEXAEN-5-YL)CARBAMATE | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2020-03-12 | Release date: | 2020-06-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of a High Affinity, Orally Bioavailable Macrocyclic FXIa Inhibitor with Antithrombotic Activity in Preclinical Species. J.Med.Chem., 63, 2020
|
|
6W2J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w2j by Molmil](/molmil-images/mine/6w2j) | CPS1 bound to allosteric inhibitor H3B-374 | Descriptor: | (2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone, 1,2-ETHANEDIOL, Carbamoyl-phosphate synthase [ammonia], ... | Authors: | Larsen, N.A, Nguyen, T.V. | Deposit date: | 2020-03-05 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Discovery of 2,6-Dimethylpiperazines as Allosteric Inhibitors of CPS1. Acs Med.Chem.Lett., 11, 2020
|
|
6PU7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pu7 by Molmil](/molmil-images/mine/6pu7) | Human IDO1 in complex with compound 17 (N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide) | Descriptor: | Indoleamine 2,3-dioxygenase 1, N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lesburg, C.A. | Deposit date: | 2019-07-17 | Release date: | 2019-12-04 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Discovery of Amino-cyclobutarene-derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors for Cancer Immunotherapy. Acs Med.Chem.Lett., 10, 2019
|
|
6H7Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6h7y by Molmil](/molmil-images/mine/6h7y) | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor RNA 1-79-1 | Descriptor: | (2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Motlova, L, Novakova, Z, Barinka, C. | Deposit date: | 2018-07-31 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | 2-Aminoadipic Acid-C(O)-Glutamate Based Prostate-Specific Membrane Antigen Ligands for Potential Use as Theranostics. ACS Med Chem Lett, 9, 2018
|
|
6HKZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hkz by Molmil](/molmil-images/mine/6hkz) | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor RNA 2-49-1 | Descriptor: | (2~{S})-2-[[(2~{S})-6-[2-[(6-fluoranylpyridin-3-yl)carbonylamino]ethyl-phenyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Motlova, L, Novakova, Z, Barinka, C. | Deposit date: | 2018-09-09 | Release date: | 2018-12-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | 2-Aminoadipic Acid-C(O)-Glutamate Based Prostate-Specific Membrane Antigen Ligands for Potential Use as Theranostics. ACS Med Chem Lett, 9, 2018
|
|
6VWC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vwc by Molmil](/molmil-images/mine/6vwc) | Crystal structure of Bcl-xL in complex with tetrahydroisoquinoline-pyridine based inhibitors | Descriptor: | 6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid, Bcl-2-like protein 1 | Authors: | Judge, R.A, Judd, A.S. | Deposit date: | 2020-02-19 | Release date: | 2020-10-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.604 Å) | Cite: | Discovery of A-1331852, a First-in-Class, Potent, and Orally-Bioavailable BCL-X L Inhibitor. Acs Med.Chem.Lett., 11, 2020
|
|
6Y6T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y6t by Molmil](/molmil-images/mine/6y6t) | Mouse Galactocerebrosidase complexed with galacto-noeurostegine GNS at pH 4.6 | Descriptor: | (1~{R},2~{S},3~{S},4~{R},5~{R})-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1,2,3-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Deane, J.E, McLoughlin, J. | Deposit date: | 2020-02-27 | Release date: | 2021-01-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | The Bicyclic Form of galacto -Noeurostegine Is a Potent Inhibitor of beta-Galactocerebrosidase. Acs Med.Chem.Lett., 12, 2021
|
|
6HKJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hkj by Molmil](/molmil-images/mine/6hkj) | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor RNA 2-19-1 | Descriptor: | (2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Motlova, L, Novakova, Z, Barinka, C. | Deposit date: | 2018-09-06 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | 2-Aminoadipic Acid-C(O)-Glutamate Based Prostate-Specific Membrane Antigen Ligands for Potential Use as Theranostics. ACS Med Chem Lett, 9, 2018
|
|
6HI4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hi4 by Molmil](/molmil-images/mine/6hi4) | The ATAD2 bromodomain in complex with compound 7 | Descriptor: | (2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide, ATPase family AAA domain-containing protein 2, SULFATE ION | Authors: | Sledz, P, Caflisch, A. | Deposit date: | 2018-08-29 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. Acs Med.Chem.Lett., 11, 2020
|
|
5USY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5usy by Molmil](/molmil-images/mine/5usy) | JAK2 JH1 in complex with JNJ-7706621 | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, GLYCEROL, SULFATE ION, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Med Chem Lett, 8, 2017
|
|
5UT0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ut0 by Molmil](/molmil-images/mine/5ut0) | JAK2 JH2 in complex with AT9283 | Descriptor: | 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.102 Å) | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Med Chem Lett, 8, 2017
|
|
5UT5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ut5 by Molmil](/molmil-images/mine/5ut5) | JAK2 JH2 in complex with GLPG0634 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules. ACS Med Chem Lett, 8, 2017
|
|
5V84
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5v84 by Molmil](/molmil-images/mine/5v84) | CECR2 in complex with Cpd6 (6-allyl-N,2-dimethyl-7-oxo-N-(1-(1-phenylethyl)piperidin-4-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide) | Descriptor: | Cat eye syndrome critical region protein 2, N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4- carboxamide, SULFATE ION | Authors: | Murray, J.M, Kiefer, J.R, Jayaran, H, Bellon, S, Boy, F. | Deposit date: | 2017-03-21 | Release date: | 2017-06-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | GNE-886: A Potent and Selective Inhibitor of the Cat Eye Syndrome Chromosome Region Candidate 2 Bromodomain (CECR2). ACS Med Chem Lett, 8, 2017
|
|
5VGI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vgi by Molmil](/molmil-images/mine/5vgi) | Crystal Structure of KDM4 with the Small Molecule Inhibitor QC6352 | Descriptor: | 3-[({(1R)-6-[methyl(phenyl)amino]-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: | 2017-04-11 | Release date: | 2017-09-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models. ACS Med Chem Lett, 8, 2017
|
|
6HCB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hcb by Molmil](/molmil-images/mine/6hcb) | STRUCTURE OF GLUA2 LIGAND-BINDING DOMAIN (S1S2J-N775S) IN COMPLEX WITH GLUTAMATE AND TDPAM01 AT 1.9 A RESOLUTION. | Descriptor: | 6,6'-(Ethane-1,2-diyl)bis(4-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide), CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Laulumaa, S, Masternak, M, Frydenvang, K, Kastrup, J.S. | Deposit date: | 2018-08-14 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structures of Potent Dimeric Positive Allosteric Modulators at the Ligand-Binding Domain of the GluA2 Receptor. Acs Med.Chem.Lett., 10, 2019
|
|
6HCA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hca by Molmil](/molmil-images/mine/6hca) | STRUCTURE OF GLUA2 LIGAND-BINDING DOMAIN (S1S1J) IN COMPLEX WITH POSITIVE ALLOSTERIC MODULATOR TDPAM02 AT 1.8 A RESOLUTION | Descriptor: | 6,6'-(ETHANE-1,2-DIYL)BIS(4-CYCLOPROPYL-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE 1,1-DIOXIDE), CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Laulumaa, S, Hansen, K.V, Frydenvang, K, Kastrup, J.S. | Deposit date: | 2018-08-14 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.882 Å) | Cite: | Crystal Structures of Potent Dimeric Positive Allosteric Modulators at the Ligand-Binding Domain of the GluA2 Receptor. Acs Med.Chem.Lett., 10, 2019
|
|