4LUV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4luv by Molmil](/molmil-images/mine/4luv) | Fragment-Based Discovery of a Potent Inhibitor of Replication Protein A Protein-Protein Interactions | 分子名称: | 1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid, 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid, Replication protein A 70 kDa DNA-binding subunit | 著者 | Feldkamp, M.D, Frank, A.O, Kennedy, J.P, Waterson, A.G, Olejnczak, E.O, Pelz, N.F, Patrone, J.D, Vangamudi, B, Camper, D.V, Rossanese, O.W, Fesik, S.W, Chazin, W.J. | 登録日 | 2013-07-25 | 公開日 | 2013-12-11 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach. J.Med.Chem., 56, 2013
|
|
3KRW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3krw by Molmil](/molmil-images/mine/3krw) | |
4B1F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4b1f by Molmil](/molmil-images/mine/4b1f) | Design of Inhibitors of Helicobacter pylori Glutamate Racemase as Selective Antibacterial Agents: Incorporation of Imidazoles onto a Core Pyrazolopyrimidinedione Scaffold to Improve Bioavailabilty | 分子名称: | 5-methyl-3-(1-methyl-1H-imidazol-5-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, D-GLUTAMIC ACID, GLUTAMATE RACEMASE | 著者 | Basarab, G.S, Hill, P, Eyermann, C.J, Gowravaram, M, Kack, H, Osimoni, E. | 登録日 | 2012-07-10 | 公開日 | 2012-07-18 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Design of Inhibitors of Helicobacter Pylori Glutamate Racemase as Selective Antibacterial Agents: Incorporation of Imidazoles Onto a Core Pyrazolopyrimidinedione Scaffold to Improve Bioavailabilty. Bioorg.Med.Chem.Lett., 22, 2012
|
|
3EXO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3exo by Molmil](/molmil-images/mine/3exo) | Crystal structure of BACE1 bound to inhibitor | 分子名称: | Beta-secretase 1, GLYCEROL, N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide, ... | 著者 | Allison, T.J. | 登録日 | 2008-10-16 | 公開日 | 2009-02-03 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Identification of a small molecule beta-secretase inhibitor that binds without catalytic aspartate engagement. Bioorg.Med.Chem.Lett., 19, 2009
|
|
4JT8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jt8 by Molmil](/molmil-images/mine/4jt8) | Crystal Structure of human SIRT3 with ELT inhibitor 28 [4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide[ | 分子名称: | 4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide, NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ... | 著者 | Dai, H. | 登録日 | 2013-03-22 | 公開日 | 2013-04-24 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | 主引用文献 | Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3. J.Med.Chem., 56, 2013
|
|
3QKK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qkk by Molmil](/molmil-images/mine/3qkk) | Spirochromane Akt Inhibitors | 分子名称: | GSK-3 beta peptide, N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide, RAC-alpha serine/threonine-protein kinase | 著者 | Kallan, N.C, Spencer, K.L, Blake, J.F, Xu, R, Heizer, J, Bencsik, J.R, Mitchell, I.S, Gloor, S.L, Martinson, M, Risom, T, Gross, S.D, Morales, T, Vigers, G.P.A, Brandhuber, B.J, Skelton, N.J. | 登録日 | 2011-02-01 | 公開日 | 2011-03-30 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery and SAR of spirochromane Akt inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
|
|
3Q3T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3q3t by Molmil](/molmil-images/mine/3q3t) | Alkyl Amine Renin Inhibitors: Filling S1 from S3 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | 著者 | Wu, Z, McKeever, B. | 登録日 | 2010-12-22 | 公開日 | 2011-08-03 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Biphenyl/diphenyl ether renin inhibitors: Filling the S1 pocket of renin via the S3 pocket. Bioorg.Med.Chem.Lett., 21, 2011
|
|
3QKM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qkm by Molmil](/molmil-images/mine/3qkm) | Spirocyclic sulfonamides as AKT inhibitors | 分子名称: | N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazolin-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimethylbenzenesulfonamide, RAC-alpha serine/threonine-protein kinase | 著者 | Xu, R, Banka, A, Blake, J.F, Mitchell, I.S, Wallace, E.M, Gloor, S.L, Martinson, M, Risom, T, Gross, S.D, Morales, T, Vigers, G.P.A, Brandhuber, B.J, Skelton, N.J. | 登録日 | 2011-02-01 | 公開日 | 2011-04-06 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery of spirocyclic sulfonamides as potent Akt inhibitors with exquisite selectivity against PKA. Bioorg.Med.Chem.Lett., 21, 2011
|
|
3TKH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tkh by Molmil](/molmil-images/mine/3tkh) | Crystal structure of Chk1 in complex with inhibitor S01 | 分子名称: | 1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone, SULFATE ION, Serine/threonine-protein kinase Chk1 | 著者 | Yan, Y, Ikuta, M. | 登録日 | 2011-08-26 | 公開日 | 2012-04-11 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Pyridyl aminothiazoles as potent inhibitors of Chk1 with slow dissociation rates. Bioorg.Med.Chem.Lett., 22, 2012
|
|
3TKI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tki by Molmil](/molmil-images/mine/3tki) | Crystal structure of Chk1 in complex with inhibitor S25 | 分子名称: | N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | 著者 | Yan, Y, Ikuta, M. | 登録日 | 2011-08-26 | 公開日 | 2012-04-11 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Pyridyl aminothiazoles as potent inhibitors of Chk1 with slow dissociation rates. Bioorg.Med.Chem.Lett., 22, 2012
|
|
2QRH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2qrh by Molmil](/molmil-images/mine/2qrh) | Glycogen Phosphorylase b in complex with (1R)-3'-phenylspiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline] | 分子名称: | (5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol, Glycogen phosphorylase, muscle form | 著者 | Kizilis, G, Alexacou, K.-M, Chrysina, E.D, Zographos, S.E, Leonidas, D.D, Oikonomakos, N.G. | 登録日 | 2007-07-28 | 公開日 | 2008-08-05 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Glucose-based spiro-isoxazolines: a new family of potent glycogen phosphorylase inhibitors. Bioorg.Med.Chem., 17, 2009
|
|
2QRM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2qrm by Molmil](/molmil-images/mine/2qrm) | Glycogen Phosphorylase b in complex with (1R)-3'-(4-nitrophenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline] | 分子名称: | (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-nitrophenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol, Glycogen phosphorylase, muscle form | 著者 | Gizilis, G, Alexacou, K.M, Chrysina, E.D, Zographos, S.E, Leonidas, D.D, Oikonomakos, N.G. | 登録日 | 2007-07-28 | 公開日 | 2008-07-29 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Glucose-based spiro-isoxazolines: a new family of potent glycogen phosphorylase inhibitors. Bioorg.Med.Chem., 17, 2009
|
|
3DBE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dbe by Molmil](/molmil-images/mine/3dbe) | |
2G24
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2g24 by Molmil](/molmil-images/mine/2g24) | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | 分子名称: | 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE, Renin | 著者 | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | 登録日 | 2006-02-15 | 公開日 | 2006-06-13 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring BIOORG.MED.CHEM.LETT., 16, 2006
|
|
3DBD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dbd by Molmil](/molmil-images/mine/3dbd) | |
3DB8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3db8 by Molmil](/molmil-images/mine/3db8) | Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 041 | 分子名称: | 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol, Polo-like kinase 1 | 著者 | Elling, R.A, Hanan, E.J, Lew, W, Romanowski, M.J. | 登録日 | 2008-05-30 | 公開日 | 2008-10-07 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (3.15 Å) | 主引用文献 | Design and synthesis of 2-amino-isoxazolopyridines as Polo-like kinase inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
|
|
2FWZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2fwz by Molmil](/molmil-images/mine/2fwz) | |
2G20
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2g20 by Molmil](/molmil-images/mine/2g20) | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring | 分子名称: | N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE, Renin | 著者 | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | 登録日 | 2006-02-15 | 公開日 | 2006-06-20 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Ketopiperazine-based renin inhibitors: optimization of the Bioorg.Med.Chem.Lett., 16, 2006
|
|
4KNI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kni by Molmil](/molmil-images/mine/4kni) | Crystal structure of human carbonic anhydrase isozyme II with 2-Chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide, Carbonic anhydrase 2, ... | 著者 | Smirnov, A, Manakova, E, Grazulis, S. | 登録日 | 2013-05-10 | 公開日 | 2013-11-06 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII Bioorg.Med.Chem., 21, 2013
|
|
3PMW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3pmw by Molmil](/molmil-images/mine/3pmw) | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | 分子名称: | DIMETHYL SULFOXIDE, GLUTAMIC ACID, GLYCEROL, ... | 著者 | Maclean, J.K.F, Jamieson, C, Brown, C.I, Campbell, R.A, Gillen, K.J, Gillespie, J, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L. | 登録日 | 2010-11-18 | 公開日 | 2011-01-12 | 最終更新日 | 2023-05-31 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure based evolution of a novel series of positive modulators of the AMPA receptor. Bioorg.Med.Chem.Lett., 21, 2011
|
|
3DBC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dbc by Molmil](/molmil-images/mine/3dbc) | Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 257 | 分子名称: | 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide, Polo-like kinase 1 | 著者 | Elling, R.A, Zhu, J, Barr, K.J, Romanowski, M.J. | 登録日 | 2008-05-31 | 公開日 | 2008-10-07 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (3.35 Å) | 主引用文献 | Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
|
|
3DAJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3daj by Molmil](/molmil-images/mine/3daj) | |
4GJ2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gj2 by Molmil](/molmil-images/mine/4gj2) | Tyk2 (JH1) in complex with 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide | 分子名称: | 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide, Non-receptor tyrosine-protein kinase TYK2 | 著者 | Ultsch, M.H. | 登録日 | 2012-08-09 | 公開日 | 2013-05-29 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Lead Optimization of a 4-Aminopyridine Benzamide Scaffold To Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors. J.Med.Chem., 56, 2013
|
|
3S85
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3s85 by Molmil](/molmil-images/mine/3s85) | Discovery of New HIV Protease Inhibitors with Potential for Convenient Dosing and Reduced Side Effects: A-790742 and A-792611. | 分子名称: | Protease/reverse transcriptase, methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-3-oxidanyl-6-phenyl-1-(4-pyridin-3-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | 著者 | DeGoey, D.A, Flosi, W.J, Grampovnik, D.J, Flentge, C.A. | 登録日 | 2011-05-27 | 公開日 | 2012-04-11 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | 2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus protease inhibitors (A-792611 and A-790742) with potential for convenient dosing and reduced side effects. J.Med.Chem., 52, 2009
|
|
4DJV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4djv by Molmil](/molmil-images/mine/4djv) | Structure of BACE Bound to 2-imino-5-(3'-methoxy-[1,1'-biphenyl]-3-yl)-3-methyl-5-phenylimidazolidin-4-one | 分子名称: | (2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | 著者 | Strickland, C, Cumming, J. | 登録日 | 2012-02-02 | 公開日 | 2012-03-21 | 最終更新日 | 2012-04-04 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor. Bioorg.Med.Chem.Lett., 22, 2012
|
|