4WY6
 
 | | Crystal structure of human BACE-1 bound to Compound 36 | | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Vajdos, F.F. | | Deposit date: | 2014-11-15 | | Release date: | 2015-03-04 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.
J.Med.Chem., 58, 2015
|
|
4WY1
 | | Crystal structure of human BACE-1 bound to Compound 24B | | Descriptor: | (4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1 | | Authors: | Vajdos, F.F, Parris, K. | | Deposit date: | 2014-11-14 | | Release date: | 2015-03-04 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.
J.Med.Chem., 58, 2015
|
|
4X8T
 | |
4X20
 | | Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications | | Descriptor: | 2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Parris, K.D. | | Deposit date: | 2014-11-25 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications.
J.Med.Chem., 57, 2014
|
|
3O3A
 | | Human Class I MHC HLA-A2 in complex with the Peptidomimetic ELA-1 | | Descriptor: | Beta-2-microglobulin, GLYCEROL, HLA class I histocompatibility antigen, ... | | Authors: | Borbulevych, O.Y, Baker, B.M. | | Deposit date: | 2010-07-23 | | Release date: | 2010-12-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structures of HLA-A*0201 complexed with Melan-A/MART-1(26(27L)-35) peptidomimetics reveal conformational heterogeneity and highlight degeneracy of T cell recognition.
J.Med.Chem., 53, 2010
|
|
4X1I
 | | Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications | | Descriptor: | 2-methyl-L-alanyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Parris, K.D. | | Deposit date: | 2014-11-24 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications.
J.Med.Chem., 57, 2014
|
|
4X1Y
 | |
7QG5
 | | IRAK4 in complex with inhibitor | | Descriptor: | 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | Deposit date: | 2021-12-07 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
|
|
7QG2
 | | IRAK4 in complex with inhibitor | | Descriptor: | 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | Deposit date: | 2021-12-07 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.031 Å) | | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
|
|
4XIR
 | | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors | | Descriptor: | (6S)-2-chloro-8,11,11-trimethyl-9-oxo-6-propyl-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide, GLYCEROL, Heat shock protein HSP 90-alpha | | Authors: | Neubert, T, Zuccola, H.J. | | Deposit date: | 2015-01-07 | | Release date: | 2015-03-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
|
|
4XIP
 | | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors | | Descriptor: | 4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide, Heat shock protein HSP 90-alpha | | Authors: | Zuccola, H.J, Neubert, T. | | Deposit date: | 2015-01-07 | | Release date: | 2015-03-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
|
|
4XAR
 | | mGluR2 ECD and mGluR3 ECD complex with ligands | | Descriptor: | (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid, IODIDE ION, Metabotropic glutamate receptor 3 | | Authors: | Clawson, D.K. | | Deposit date: | 2014-12-15 | | Release date: | 2015-02-11 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Synthesis and Pharmacological Characterization of C4-Disubstituted Analogs of 1S,2S,5R,6S-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylate: Identification of a Potent, Selective Metabotropic Glutamate Receptor Agonist and Determination of Agonist-Bound Human mGlu2 and mGlu3 Amino Terminal Domain Structures.
J.Med.Chem., 58, 2015
|
|
4XIQ
 | | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors | | Descriptor: | 8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide, GLYCEROL, Heat shock protein HSP 90-alpha | | Authors: | Neubert, T, Zuccola, H.J. | | Deposit date: | 2015-01-07 | | Release date: | 2015-03-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
|
|
4E96
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor PFi-1 | | Descriptor: | 1,2-ETHANEDIOL, 2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide, Bromodomain-containing protein 4, ... | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Fish, P, Bunnage, M, Owen, D, Knapp, S, Cook, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-03-20 | | Release date: | 2012-04-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Identification of a chemical probe for bromo and extra C-terminal bromodomain inhibition through optimization of a fragment-derived hit.
J.Med.Chem., 55, 2012
|
|
2C2S
 | | Human Dihydrofolate Reductase Complexed With NADPH and 2,4-Diamino-5-(1-o-carboranylmethyl)-6-methylpyrimidine, A novel boron containing, nonclassical Antifolate | | Descriptor: | 2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE, DIHYDROFOLATE REDUCTASE, GLYCEROL, ... | | Authors: | Leung, A.K.W, Reynolds, R.C, Riordan, J.M, Borhani, D.W. | | Deposit date: | 2005-09-29 | | Release date: | 2007-04-10 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Novel Boron-Containing, Nonclassical Antifolates: Synthesis and Preliminary Biological and Structural Evaluation.
J.Med.Chem., 50, 2007
|
|
4XIT
 | | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors | | Descriptor: | 2-chloro-5-(furan-2-ylmethyl)-8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydro-5H-indolo[1,2-a][1,5]benzodiazepine-3-carboxamide, GLYCEROL, Heat shock protein HSP 90-alpha | | Authors: | Zuccola, H.J, Neubert, T. | | Deposit date: | 2015-01-07 | | Release date: | 2015-03-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
|
|
3OC0
 | | Structure of human DPP-IV with HTS hit (2S,3S,11bS)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ylamine | | Descriptor: | (2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 | | Authors: | Hennig, M, Stihle, M, Thoma, R. | | Deposit date: | 2010-08-09 | | Release date: | 2010-08-25 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7 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
|
|
4XY9
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-amine-9H-purine ligand | | Descriptor: | 1,2-ETHANEDIOL, 6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine, Bromodomain-containing protein 4 | | Authors: | Picaud, S, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-02-02 | | Release date: | 2015-03-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | 9H-Purine Scaffold Reveals Induced-Fit Pocket Plasticity of the BRD9 Bromodomain.
J.Med.Chem., 58, 2015
|
|
4DV9
 | | Crystal structure of BACE1 with its inhibitor | | Descriptor: | Beta-secretase 1, METHYL (2S)-1-[(2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-AMINO-3-OXOPROPYL)-2,13-DIBENZYL-12,22-DIHYDROXY-3,5,17-TRIMETHYL-8-(2-METHYLPROPYL)-4,7,10,15,18,21-HEXAOXO-19-(PROPAN-2-YL)-3,6,9,14,17,20-HEXAAZATRICOSAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE (NON-PREFERRED NAME), SULFATE ION | | Authors: | Xu, Y.C, Chen, W.Y, Li, L, Chen, T.T. | | Deposit date: | 2012-02-23 | | Release date: | 2013-01-16 | | Last modified: | 2021-09-15 | | Method: | X-RAY DIFFRACTION (2.076 Å) | | Cite: | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases
J.Med.Chem., 55, 2012
|
|
4XYA
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-amine-9H-purine ligand | | Descriptor: | 1,2-ETHANEDIOL, 6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine, Bromodomain-containing protein 4 | | Authors: | Picaud, S, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-02-02 | | Release date: | 2015-03-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 9H-Purine Scaffold Reveals Induced-Fit Pocket Plasticity of the BRD9 Bromodomain.
J.Med.Chem., 58, 2015
|
|
4PMS
 | | The structure of TrkA kinase bound to the inhibitor 4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid | | Descriptor: | 4-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Su, H.P. | | Deposit date: | 2014-05-22 | | Release date: | 2014-06-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Maximizing diversity from a kinase screen: identification of novel and selective pan-Trk inhibitors for chronic pain.
J.Med.Chem., 57, 2014
|
|
4E5W
 | | JAK1 kinase (JH1 domain) in complex with compound 26 | | Descriptor: | DI(HYDROXYETHYL)ETHER, Tyrosine-protein kinase JAK1, [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone | | Authors: | Murray, J.M. | | Deposit date: | 2012-03-14 | | Release date: | 2012-05-30 | | Last modified: | 2012-07-11 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
|
|
4E6D
 | | JAK2 kinase (JH1 domain) triple mutant in complex with compound 7 | | Descriptor: | 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile, GLYCEROL, Tyrosine-protein kinase JAK2 | | Authors: | Murray, J.M. | | Deposit date: | 2012-03-15 | | Release date: | 2012-05-30 | | Last modified: | 2023-03-01 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
|
|
4Y6R
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, RC137, and manganese | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, CHLORIDE ION, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2015-02-13 | | Release date: | 2015-04-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis and Bioactivity of beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase.
J.Med.Chem., 58, 2015
|
|
4Y6S
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, RC134, and manganese | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, MANGANESE (II) ION, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2015-02-13 | | Release date: | 2015-04-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis and Bioactivity of beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase.
J.Med.Chem., 58, 2015
|
|
