4EKE
 
 | | Crystal structure of GPb in complex with DK11 | | Descriptor: | 3-(beta-D-glucopyranosyl)-6-pentylfuro[2,3-d]pyrimidin-2(3H)-one, Glycogen phosphorylase, muscle form | | Authors: | Kantsadi, A.L, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2012-04-09 | | Release date: | 2012-07-25 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The binding of C5-alkynyl and alkylfurano[2,3-d]pyrimidine glucopyranonucleosides to glycogen phosphorylase b: Synthesis, biochemical and biological assessment.
Eur.J.Med.Chem., 54, 2012
|
|
4EKY
 | | Crystal structure of GPb in complex with DK15 | | Descriptor: | 1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione, Glycogen phosphorylase, muscle form | | Authors: | Kantsadi, A.L, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2012-04-10 | | Release date: | 2012-07-25 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | The binding of C5-alkynyl and alkylfurano[2,3-d]pyrimidine glucopyranonucleosides to glycogen phosphorylase b: Synthesis, biochemical and biological assessment.
Eur.J.Med.Chem., 54, 2012
|
|
3ZM5
 | | CRYSTAL STRUCTURE OF MURF LIGASE IN COMPLEX WITH CYANOTHIOPHENE INHIBITOR | | Descriptor: | 2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide, UDP-N-ACETYLMURAMOYL-TRIPEPTIDE--D-ALANYL-D-ALANINE LIGASE | | Authors: | Hrast, M, Turk, S, Sosic, I, Knez, D, Randall, C.P, Barreteau, H, Contreras-Martel, C, Dessen, A, ONeill, A.J, Mengin-Lecreulx, D, Blanot, D, Gobec, S. | | Deposit date: | 2013-02-05 | | Release date: | 2013-07-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Structure-Activity Relationships of New Cyanothiophene Inhibitors of the Essential Peptidoglycan Biosynthesis Enzyme Murf.
Eur.J.Med.Chem., 66C, 2013
|
|
2ZLG
 | | The Structual Basis for Peptidomimetic Inhibition of Eukaryotic Ribonucleotide Reductase | | Descriptor: | (5R,9S,12S,15S,18S,21S)-21-benzyl-12,18-bis(carboxymethyl)-15-cyclohexyl-1-(9H-fluoren-9-yl)-4-methyl-9-(2-methylpropyl)-3,6,10,13,16,19-hexaoxo-5-phenyl-2-oxa-4,8,11,14,17,20-hexaazadocosan-22-oic acid, GLYCEROL, Ribonucleoside-diphosphate reductase large chain 1 | | Authors: | Xu, H, Fairman, J.W, Wijerathna, S.R, LaMacchia, J, Kreischer, N.R, Helmbrecht, E, Cooperman, B.S, Dealwis, C. | | Deposit date: | 2008-04-09 | | Release date: | 2008-08-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | The Structural Basis for Peptidomimetic Inhibition of Eukaryotic Ribonucleotide Reductase: A Conformationally Flexible Pharmacophore
J.Med.Chem., 51, 2008
|
|
5DCZ
 | |
1PRO
 | | HIV-1 PROTEASE DIMER COMPLEXED WITH A-98881 | | Descriptor: | (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE, HIV-1 PROTEASE | | Authors: | Park, C.H, Kong, X.P, Dealwis, C.G. | | Deposit date: | 1995-07-18 | | Release date: | 1996-08-17 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A novel, picomolar inhibitor of human immunodeficiency virus type 1 protease.
J.Med.Chem., 39, 1996
|
|
4MSG
 | | Crystal structure of tankyrase 1 with compound 22 | | Descriptor: | 3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-[trans-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide, Tankyrase-1, ZINC ION | | Authors: | Huang, X. | | Deposit date: | 2013-09-18 | | Release date: | 2013-12-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
|
|
4K1L
 | | 4,4-Dioxo-5,6-dihydro-[1,4,3]oxathiazines, a novel class of 11 beta-HSD1 inhibitors for the treatment of diabetes | | Descriptor: | (4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Loenze, P, Schimanski-Breves, S, Von der Heyden, C, Engel, C.K. | | Deposit date: | 2013-04-05 | | Release date: | 2014-04-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | 1,1-Dioxo-5,6-dihydro-[4,1,2]oxathiazines, a novel class of 11-HSD1 inhibitors for the treatment of diabetes.
Bioorg.Med.Chem.Lett., 23, 2013
|
|
1XOE
 | | N9 Tern influenza neuraminidase complexed with (2R,4R,5R)-5-(1-Acetylamino-3-methyl-butyl-pyrrolidine-2, 4-dicarobyxylic acid 4-methyl esterdase complexed with | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)PROLINE, Neuraminidase, ... | | Authors: | Wang, G.T, Wang, S, Gentles, R, Sowin, T, Maring, C.J, Kempf, D.J, Kati, W.M, Stoll, V, Stewart, K.D, Laver, G. | | Deposit date: | 2004-10-06 | | Release date: | 2005-01-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design, synthesis, and structural analysis of inhibitors of influenza neuraminidase
containing a 2,3-disubstituted tetrahydrofuran-5-carboxylic acid core.
Bioorg.Med.Chem.Lett., 15, 2005
|
|
4ANM
 | | Complex of CK2 with a CDC7 inhibitor | | Descriptor: | 8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE, CASEIN KINASE II SUBUNIT ALPHA | | Authors: | Stout, T.J. | | Deposit date: | 2012-03-20 | | Release date: | 2012-05-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Xl413, a Potent and Selective Cdc7 Inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
|
|
2ZDZ
 | | X-ray structure of Bace-1 in complex with compound 3.b.10 | | Descriptor: | Beta-secretase 1, N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide | | Authors: | Chopra, R, Olland, A. | | Deposit date: | 2007-12-04 | | Release date: | 2008-12-09 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets.
Bioorg.Med.Chem.Lett., 18, 2008
|
|
3BRA
 | | BACE-1 complexed with compound 1 | | Descriptor: | 4-(2-aminoethyl)phenol, Beta-secretase 1 | | Authors: | Kuglstatter, A, Hennig, M. | | Deposit date: | 2007-12-21 | | Release date: | 2008-03-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
|
|
3BUF
 | | BACE-1 complexed with compound 2 | | Descriptor: | 4-[(2R)-2-aminopropyl]phenol, Beta-secretase 1 | | Authors: | Kuglstatter, A, Hennig, M. | | Deposit date: | 2008-01-02 | | Release date: | 2008-03-11 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
|
|
3ZM6
 | | CRYSTAL STRUCTURE OF MURF LIGASE IN COMPLEX WITH CYANOTHIOPHENE INHIBITOR | | Descriptor: | N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morpholinosulfonyl)benzamide, UDP-N-ACETYLMURAMOYL-TRIPEPTIDE--D-ALANYL-D-ALANINE LIGASE | | Authors: | Hrast, M, Turk, S, Sosic, I, Knez, D, Randall, C.P, Barreteau, H, Contreras-Martel, C, Dessen, A, ONeill, A.J, Mengin-Lecreulx, D, Blanot, D, Gobec, S. | | Deposit date: | 2013-02-05 | | Release date: | 2013-07-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structure-Activity Relationships of New Cyanothiophene Inhibitors of the Essential Peptidoglycan Biosynthesis Enzyme Murf.
Eur.J.Med.Chem., 66C, 2013
|
|
3L0E
 | | X-ray crystal structure of a Potent Liver X Receptor Modulator | | Descriptor: | N-(2-chloro-6-fluorobenzyl)-1-methyl-N-{[3'-(methylsulfonyl)biphenyl-4-yl]methyl}-1H-imidazole-4-sulfonamide, Nuclear receptor coactivator 2, Oxysterols receptor LXR-beta | | Authors: | Gampe Jr, R.T. | | Deposit date: | 2009-12-09 | | Release date: | 2010-04-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of tertiary sulfonamides as potent liver X receptor antagonists.
J.Med.Chem., 53, 2010
|
|
4OHP
 | | Human GKRP bound to AMG-3227 and S6P | | Descriptor: | 4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]-N-methylbenzenesulfonamide, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | Jordan, S.R, Chmait, S. | | Deposit date: | 2014-01-17 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N'-arylpiperazine series.
J.Med.Chem., 57, 2014
|
|
4OHK
 | | Human GKRP bound to AMG-2526 and S6P | | Descriptor: | (2R)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex-4-yn-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | Jordan, S.R, Chmait, S. | | Deposit date: | 2014-01-17 | | Release date: | 2014-10-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N'-arylpiperazine series.
J.Med.Chem., 57, 2014
|
|
3KRY
 | | Crystal structure of MMP-13 in complex with SC-78080 | | Descriptor: | 1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phenoxy]phenyl}sulfonyl)piperidine-4-carboxamide, CALCIUM ION, Collagenase 3, ... | | Authors: | Kiefer, J.R, Williams, J.M, Becker, D.P. | | Deposit date: | 2009-11-19 | | Release date: | 2010-10-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Orally-active MMP-1 sparing alpha-tetrahydropyranyl and alpha-piperidinyl sulfone matrix metalloproteinase (MMP) inhibitors with efficacy in cancer, arthritis, and cardiovascular disease
J.Med.Chem., 53, 2010
|
|
3BUG
 | | BACE-1 complexed with compound 3 | | Descriptor: | 4-(2-aminoethyl)-2-ethylphenol, BETA-SECRETASE 1 | | Authors: | Kuglstatter, A, Hennig, M. | | Deposit date: | 2008-01-02 | | Release date: | 2008-03-11 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
|
|
5EC8
 | |
4ORI
 | | Rat dihydroorotate dehydrogenase bound with DSM338 (N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine) | | Descriptor: | Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Deng, X, Phillips, M.A. | | Deposit date: | 2014-02-11 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Fluorine Modulates Species Selectivity in the Triazolopyrimidine Class of Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors.
J.Med.Chem., 57, 2014
|
|
3WYX
 | | CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 6-((3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-2-(cyclohexylamino)nicotinonitrile | | Descriptor: | 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile, Dual specificity protein kinase TTK, IODIDE ION | | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Mura, H, Nakamura, Y. | | Deposit date: | 2014-09-09 | | Release date: | 2015-04-08 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A unique hinge binder of extremely selective aminopyridine-based Mps1 (TTK) kinase inhibitors with cellular activity.
Bioorg.Med.Chem., 23, 2015
|
|
4FC0
 | | Crystal Structure of Human Kinase Domain of B-raf with a DFG-out Inhibitor | | Descriptor: | 2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Yano, J.K, Aertgeerts, K. | | Deposit date: | 2012-05-23 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Design and synthesis of novel DFG-out RAF/vascular endothelial growth factor receptor 2 (VEGFR2) inhibitors: 3. Evaluation of 5-amino-linked thiazolo[5,4-d]pyrimidine and thiazolo[5,4-b]pyridine derivatives.
Bioorg.Med.Chem., 20, 2012
|
|
3LFS
 | | Crystal structure of CDK2 with SAR37, an aminoindazole type inhibitor | | Descriptor: | Cell division protein kinase 2, N-(6-chloro-5-phenyl-1H-indazol-3-yl)butanamide | | Authors: | Dreyer, M.K, Wendt, K.U, Schimanski-Breves, S, Loenze, P. | | Deposit date: | 2010-01-18 | | Release date: | 2010-03-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Rational design of potent GSK3beta inhibitors with selectivity for Cdk1 and Cdk2.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
3LC3
 | | Benzothiophene Inhibitors of Factor IXa | | Descriptor: | 1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methanediamine, CALCIUM ION, Coagulation factor IX | | Authors: | Wang, S, Beck, R. | | Deposit date: | 2010-01-09 | | Release date: | 2010-02-23 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Studies of Benzothiophene Template as Potent Factor IXa (FIXa) Inhibitors in Thrombosis.
J.Med.Chem., 53, 2010
|
|
