3OOT
 
 | | Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes | | Descriptor: | 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indol-5-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | | Authors: | Bocskei, Z. | | Deposit date: | 2010-08-31 | | Release date: | 2010-10-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
3HXE
 | | Engineered RabGGTase in complex with a peptidomimetic inhibitor (compound 37) | | Descriptor: | CALCIUM ION, Geranylgeranyl transferase type-2 subunit alpha, Geranylgeranyl transferase type-2 subunit beta, ... | | Authors: | Guo, Z, Alexandrov, K, Waldmann, H, Goody, R.S, Blankenfeldt, W. | | Deposit date: | 2009-06-20 | | Release date: | 2009-09-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design, synthesis, and characterization of Peptide-based rab geranylgeranyl transferase inhibitors
J.Med.Chem., 52, 2009
|
|
2NTJ
 | | Mycobacterium tuberculosis InhA bound with PTH-NAD adduct | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH, {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-PROPYLISONICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}M ETHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE | | Authors: | Wang, F, Sacchettini, J.C. | | Deposit date: | 2006-11-07 | | Release date: | 2007-01-30 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Mechanism of thioamide drug action against tuberculosis and leprosy.
J.Exp.Med., 204, 2007
|
|
2VA6
 | | X-ray crystal structure of beta secretase complexed with compound 24 | | Descriptor: | (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA SECRETASE 1, IODIDE ION | | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G. | | Deposit date: | 2007-08-30 | | Release date: | 2007-11-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
|
|
4K6Z
 | | The Jak1 kinase domain in complex with compound 37 | | Descriptor: | (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile, Tyrosine-protein kinase JAK1 | | Authors: | Fong, R, Lupardus, P.J. | | Deposit date: | 2013-04-16 | | Release date: | 2013-10-02 | | Last modified: | 2013-10-23 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
|
|
3HXB
 | | Engineered RabGGTase in complex with a peptidomimetic inhibitor (compound 6) | | Descriptor: | Geranylgeranyl transferase type-2 subunit alpha, Geranylgeranyl transferase type-2 subunit beta, N-[(benzyloxy)carbonyl]-D-tyrosyl-L-phenylalanyl-L-tyrosine, ... | | Authors: | Guo, Z, Alexandrov, K, Waldmann, H, Goody, R.S, Blankenfeldt, W. | | Deposit date: | 2009-06-20 | | Release date: | 2009-09-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Design, synthesis, and characterization of Peptide-based rab geranylgeranyl transferase inhibitors
J.Med.Chem., 52, 2009
|
|
2VA5
 | | X-ray crystal structure of beta secretase complexed with compound 8c | | Descriptor: | 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION | | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L, Patel, S, Spear, N, Tian, G. | | Deposit date: | 2007-08-30 | | Release date: | 2007-11-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
|
|
3R22
 | | Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I) | | Descriptor: | N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide, Serine/threonine-protein kinase 6 | | Authors: | Zhang, L, Fan, J, Chong, J.-H, Cesana, A, Tam, B, Gilson, C, Boykin, C, Wang, D, Marcotte, D, Le Brazidec, J.-Y, Aivazian, D, Piao, J, Lundgren, K, Hong, K, Vu, K, Nguyen, K. | | Deposit date: | 2011-03-11 | | Release date: | 2011-08-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I).
Bioorg.Med.Chem.Lett., 21, 2011
|
|
3DT3
 | | Human Estrogen receptor alpha LBD with GW368 | | Descriptor: | 5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methylnaphthalen-2-ol, Estrogen receptor | | Authors: | Williams, S.P, Miller, A.B. | | Deposit date: | 2008-07-14 | | Release date: | 2008-09-09 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Synthesis of 3-alkyl naphthalenes as novel estrogen receptor ligands.
Bioorg.Med.Chem.Lett., 18, 2008
|
|
3DUY
 | | Crystal structure of human beta-secretase in complex with NVP-AFJ144 | | Descriptor: | (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2008-07-18 | | Release date: | 2009-02-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structure-based design and synthesis of macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
|
|
3OQK
 | | Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole, GLYCEROL, ... | | Authors: | Bocskei, Z. | | Deposit date: | 2010-09-03 | | Release date: | 2010-10-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
4K9H
 | | Bace-1 inhibitor complex | | Descriptor: | 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide, Beta-secretase 1 | | Authors: | Jordan, S.R. | | Deposit date: | 2013-04-19 | | Release date: | 2013-07-10 | | Last modified: | 2013-07-17 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
|
|
3KAC
 | | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | | Descriptor: | 3-(1H-benzimidazol-2-yl)propanoic acid, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | | Deposit date: | 2009-10-19 | | Release date: | 2009-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
|
|
3HXC
 | | Engineered RabGGTase in complex with a peptidomimetic inhibitor (compound 8) | | Descriptor: | CALCIUM ION, Geranylgeranyl transferase type-2 subunit alpha, Geranylgeranyl transferase type-2 subunit beta, ... | | Authors: | Guo, Z, Alexandrov, K, Waldmann, H, Goody, R.S, Blankenfeldt, W. | | Deposit date: | 2009-06-20 | | Release date: | 2009-09-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design, synthesis, and characterization of Peptide-based rab geranylgeranyl transferase inhibitors
J.Med.Chem., 52, 2009
|
|
4ISU
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with the antagonist (2R)-IKM-159 at 2.3A resolution. | | Descriptor: | (4aS,5aR,6R,8aS,8bS)-5a-(carboxymethyl)-8-oxo-2,4a,5a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]pyridine-6-carboxylic acid, CHLORIDE ION, Glutamate receptor 2, ... | | Authors: | Juknaite, L, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2013-01-17 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Studies on an (S)-2-amino-3-(3-hydroxy-5-methyl-4-isoxazolyl)propionic acid (AMPA) receptor antagonist IKM-159: asymmetric synthesis, neuroactivity, and structural characterization.
J.Med.Chem., 56, 2013
|
|
3HXF
 | | Engineered RabGGTase in complex with a peptidomimetic inhibitor (compound 32) | | Descriptor: | CALCIUM ION, Geranylgeranyl transferase type-2 subunit alpha, Geranylgeranyl transferase type-2 subunit beta, ... | | Authors: | Guo, Z, Alexandrov, K, Waldmann, H, Goody, R.S, Blankenfeldt, W. | | Deposit date: | 2009-06-20 | | Release date: | 2009-09-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design, synthesis, and characterization of Peptide-based rab geranylgeranyl transferase inhibitors
J.Med.Chem., 52, 2009
|
|
4IXG
 | | pcDHFR-268-K37S-N69F variant | | Descriptor: | Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~6~-methyl-N~6~-phenylpyrido[2,3-d]pyrimidine-2,4,6-triamine | | Authors: | Cody, V. | | Deposit date: | 2013-01-25 | | Release date: | 2013-05-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, Synthesis, and Molecular Modeling of Novel Pyrido[2,3-d]pyrimidine Analogues As Antifolates; Application of Buchwald-Hartwig Aminations of Heterocycles.
J.Med.Chem., 56, 2013
|
|
3ARA
 | | Discovery of Novel Uracil Derivatives as Potent Human dUTPase Inhibitors | | Descriptor: | 1-[3-({(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl}sulfonyl)propyl]pyrimidine-2,4(1H,3H)-dione, Deoxyuridine 5'-triphosphate nucleotidohydrolase, MAGNESIUM ION | | Authors: | Chong, K.T, Miyakoshi, H, Miyahara, S, Fukuoka, M. | | Deposit date: | 2010-11-25 | | Release date: | 2010-12-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Synthesis and discovery of N-carbonylpyrrolidine- or N-sulfonylpyrrolidine-containing uracil derivatives as potent human deoxyuridine triphosphatase inhibitors
J.Med.Chem., 55, 2012
|
|
4IWD
 | | Structure of dually phosphorylated c-MET receptor kinase in complex with an MK-8033 analog | | Descriptor: | 1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)methanesulfonamide, Hepatocyte growth factor receptor | | Authors: | Soisson, S.M, Northrup, A, Rickert, K, Patel, S, Allison, T. | | Deposit date: | 2013-01-23 | | Release date: | 2013-12-11 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery of 1-[3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide (MK-8033): A Specific c-Met/Ron dual kinase inhibitor with preferential affinity for the activated state of c-Met.
J.Med.Chem., 56, 2013
|
|
4IXF
 | | pcDHFR-269 F69N variant | | Descriptor: | Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine | | Authors: | Cody, V. | | Deposit date: | 2013-01-25 | | Release date: | 2013-05-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, Synthesis, and Molecular Modeling of Novel Pyrido[2,3-d]pyrimidine Analogues As Antifolates; Application of Buchwald-Hartwig Aminations of Heterocycles.
J.Med.Chem., 56, 2013
|
|
4MF1
 | | ITK kinase domain in complex with benzothiazole inhibitor 12b (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(1H-PYRAZOL-4-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE | | Descriptor: | (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide, Tyrosine-protein kinase ITK/TSK | | Authors: | Eigenbrot, C, Shia, S. | | Deposit date: | 2013-08-27 | | Release date: | 2013-11-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.113 Å) | | Cite: | Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK).
Bioorg.Med.Chem.Lett., 23, 2013
|
|
4MF0
 | | ITK kinase domain in complex with benzothiazole inhibitor compound 12a (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(PYRIDIN-3-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE (12a) | | Descriptor: | (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide, Tyrosine-protein kinase ITK/TSK | | Authors: | Eigenbrot, C, Shia, S. | | Deposit date: | 2013-08-27 | | Release date: | 2013-11-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK).
Bioorg.Med.Chem.Lett., 23, 2013
|
|
3KAG
 | | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | | Descriptor: | 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | | Deposit date: | 2009-10-19 | | Release date: | 2009-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
|
|
3DV5
 | | Crystal structure of human beta-secretase in complex with NVP-BAV544 | | Descriptor: | (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2008-07-18 | | Release date: | 2009-02-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo.
Bioorg.Med.Chem.Lett., 19, 2009
|
|
3I6C
 | | Structure-Based Design of Novel PIN1 Inhibitors (II) | | Descriptor: | 3-fluoro-N-(naphthalen-2-ylcarbonyl)-D-phenylalanine, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Greasley, S.E, Ferre, R.A. | | Deposit date: | 2009-07-06 | | Release date: | 2010-04-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure-based design of novel human Pin1 inhibitors (II).
Bioorg.Med.Chem.Lett., 20, 2010
|
|
