1G0Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1g0y by Molmil](/molmil-images/mine/1g0y) | IL-1 RECEPTOR TYPE 1 COMPLEXED WITH ANTAGONIST PEPTIDE AF10847 | Descriptor: | ANTAGONIST PEPTIDE AF10847, INTERLEUKIN-1 RECEPTOR, TYPE I | Authors: | Vigers, G.P.A, Dripps, D.J, Edwards, C.K, Brandhuber, B.J. | Deposit date: | 2000-10-09 | Release date: | 2000-10-25 | Last modified: | 2018-01-31 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | X-ray crystal structure of a small antagonist peptide bound to interleukin-1 receptor type 1. J.Biol.Chem., 275, 2000
|
|
1ITB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1itb by Molmil](/molmil-images/mine/1itb) | TYPE-1 INTERLEUKIN-1 RECEPTOR COMPLEXED WITH INTERLEUKIN-1 BETA | Descriptor: | INTERLEUKIN-1 BETA, TYPE 1 INTERLEUKIN-1 RECEPTOR | Authors: | Vigers, G.P.A, Anderson, L.J, Caffes, P, Brandhuber, B.J. | Deposit date: | 1997-01-15 | Release date: | 1998-02-04 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of the type-I interleukin-1 receptor complexed with interleukin-1beta. Nature, 386, 1997
|
|
4JOO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4joo by Molmil](/molmil-images/mine/4joo) | Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | Descriptor: | (4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A, Smith, D. | Deposit date: | 2013-03-18 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors: from hit to lowering of cerebrospinal fluid (CSF) amyloid beta in a higher species. J.Med.Chem., 56, 2013
|
|
4JPE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jpe by Molmil](/molmil-images/mine/4jpe) | Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | Descriptor: | (4R)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4'-dihydro-2'H-spiro[imidazole-4,1'-naphthalen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A, Smith, D. | Deposit date: | 2013-03-19 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors: from hit to lowering of cerebrospinal fluid (CSF) amyloid beta in a higher species. J.Med.Chem., 56, 2013
|
|
4JPC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jpc by Molmil](/molmil-images/mine/4jpc) | Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | Descriptor: | 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A, Smith, D. | Deposit date: | 2013-03-19 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors: from hit to lowering of cerebrospinal fluid (CSF) amyloid beta in a higher species. J.Med.Chem., 56, 2013
|
|
4JP9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jp9 by Molmil](/molmil-images/mine/4jp9) | Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | Descriptor: | (4R)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A, Smith, D. | Deposit date: | 2013-03-19 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors: from hit to lowering of cerebrospinal fluid (CSF) amyloid beta in a higher species. J.Med.Chem., 56, 2013
|
|
4N00
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4n00 by Molmil](/molmil-images/mine/4n00) | Discovery of 7-THP chromans: BACE1 inhibitors that reduce A-beta in the CNS | Descriptor: | (4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A, Smith, D. | Deposit date: | 2013-09-30 | Release date: | 2014-05-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of 7-tetrahydropyran-2-yl chromans: beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors that reduce amyloid beta-protein (A beta ) in the central nervous system. J.Med.Chem., 57, 2014
|
|
4PZX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4pzx by Molmil](/molmil-images/mine/4pzx) | Synthesis, Characterization and PK/PD Studies of a Series of Spirocyclic Pyranochromene BACE1 Inhibitors | Descriptor: | (4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A. | Deposit date: | 2014-03-31 | Release date: | 2014-05-14 | Last modified: | 2014-10-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthesis, characterization, and PK/PD studies of a series of spirocyclic pyranochromene BACE1 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
|
|
4PZW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4pzw by Molmil](/molmil-images/mine/4pzw) | Synthesis, Characterization and PK/PD Studies of a Series of Spirocyclic Pyranochromene BACE1 Inhibitors | Descriptor: | (4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A. | Deposit date: | 2014-03-31 | Release date: | 2014-05-14 | Last modified: | 2014-10-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthesis, characterization, and PK/PD studies of a series of spirocyclic pyranochromene BACE1 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
|
|
4R5N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4r5n by Molmil](/molmil-images/mine/4r5n) | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | Descriptor: | (4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A, Smith, D. | Deposit date: | 2014-08-21 | Release date: | 2014-12-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
|
|
3D4Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3d4q by Molmil](/molmil-images/mine/3d4q) | Pyrazole-based inhibitors of B-Raf kinase | Descriptor: | (1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime, B-Raf proto-oncogene serine/threonine-protein kinase | Authors: | Morales, T, Vigers, G.P.A, Brandhuber, B.J. | Deposit date: | 2008-05-14 | Release date: | 2008-08-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Potent and selective pyrazole-based inhibitors of B-Raf kinase. Bioorg.Med.Chem.Lett., 18, 2008
|
|
4EKL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ekl by Molmil](/molmil-images/mine/4ekl) | Akt1 with GDC0068 | Descriptor: | (2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-(propan-2-ylamino)propan-1-one, RAC-alpha serine/threonine-protein kinase | Authors: | Wu, W.-I, Vigers, G.P.A, Morales, T.H, Brandhuber, B.J. | Deposit date: | 2012-04-09 | Release date: | 2012-05-23 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | An ATP-Site On-Off Switch That Restricts Phosphatase Accessibility of Akt. Sci.Signal., 5, 2012
|
|
4EKK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ekk by Molmil](/molmil-images/mine/4ekk) | Akt1 with AMP-PNP | Descriptor: | Glycogen synthase kinase-3 beta, MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Wu, W.-I, Vigers, G.P.A, Morales, T.H, Brandhuber, B.J. | Deposit date: | 2012-04-09 | Release date: | 2012-05-23 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | An ATP-Site On-Off Switch That Restricts Phosphatase Accessibility of Akt. Sci.Signal., 5, 2012
|
|
1ILT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ilt by Molmil](/molmil-images/mine/1ilt) | |
4KTC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ktc by Molmil](/molmil-images/mine/4ktc) | NS3/NS4A protease with inhibitor | Descriptor: | (2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate, NS4A peptide, Serine protease NS3, ... | Authors: | Zhang, H, Ballard, J, Vigers, G.P.A, Brandhuber, B.J. | Deposit date: | 2013-05-20 | Release date: | 2013-08-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Danoprevir (ITMN-191/R7227), a Highly Selective and Potent Inhibitor of Hepatitis C Virus (HCV) NS3/4A Protease. J.Med.Chem., 57, 2014
|
|
4LC7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4lc7 by Molmil](/molmil-images/mine/4lc7) | Aminooxazoline inhibitor of BACE-1 | Descriptor: | (3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine, Beta-Secretase-1, NICKEL (II) ION | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wu, C, Wang, W, Smith, D, Vigers, G.P.A, Dutcher, D, Hunt, K.W, Siu, M. | Deposit date: | 2013-06-21 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1) Tetrahedron Lett., 2013
|
|
3O96
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3o96 by Molmil](/molmil-images/mine/3o96) | Crystal Structure of Human AKT1 with an Allosteric Inhibitor | Descriptor: | 1-(1-(4-(7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl)benzyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one, RAC-alpha serine/threonine-protein kinase | Authors: | Voegtli, W.C, Wu, W.-I, Lord-Ondash, H.A, Dizon, F.P, Vigers, G.P.A, Brandhuber, B.J. | Deposit date: | 2010-08-03 | Release date: | 2010-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of human AKT1 with an allosteric inhibitor reveals a new mode of kinase inhibition. Plos One, 5, 2010
|
|
3OW3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ow3 by Molmil](/molmil-images/mine/3ow3) | Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors | Descriptor: | (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Dizon, F, Wu, W, Vigers, G.P.A, Brandhuber, B.J. | Deposit date: | 2010-09-17 | Release date: | 2010-11-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
|
|
3OW4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ow4 by Molmil](/molmil-images/mine/3ow4) | Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors | Descriptor: | (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine, GSK 3 beta peptide, RAC-alpha serine/threonine-protein kinase | Authors: | Dizon, F, Wu, W, Vigers, G.P.A, Brandhuber, B.J. | Deposit date: | 2010-09-17 | Release date: | 2010-11-10 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
|
|
3OMV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3omv by Molmil](/molmil-images/mine/3omv) | Crystal structure of c-raf (raf-1) | Descriptor: | (1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime, RAF proto-oncogene serine/threonine-protein kinase | Authors: | Hatzivassiliou, G, Song, K, Yen, I, Brandhuber, B.J, Anderson, D.J, Alvarado, R, Ludlam, M.J, Stokoe, D, Gloor, S.L, Vigers, G.P.A, Morales, T, Aliagas, I, Liu, B, Sideris, S, Hoeflich, K.P, Jaiswal, B.S, Seshagiri, S, Koeppen, H, Belvin, M, Friedman, L.S, Malek, S. | Deposit date: | 2010-08-27 | Release date: | 2010-09-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (4 Å) | Cite: | RAF inhibitors prime wild-type RAF to activate the MAPK pathway and enhance growth. Nature, 464, 2010
|
|
3OCB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ocb by Molmil](/molmil-images/mine/3ocb) | Akt1 kinase domain with pyrrolopyrimidine inhibitor | Descriptor: | (2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine, GSK 3 beta peptide, v-akt murine thymoma viral oncogene homolog 1 (AKT1) | Authors: | Morales, T.H, Vigers, G.P.A, Brandhuber, B.J. | Deposit date: | 2010-08-09 | Release date: | 2010-09-15 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of pyrrolopyrimidine inhibitors of Akt. Bioorg.Med.Chem.Lett., 20, 2010
|
|
3PRF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3prf by Molmil](/molmil-images/mine/3prf) | Crystal Structure of Human B-Raf Kinase Domain in Complex with a Non-Oxime Furopyridine Inhibitor | Descriptor: | 2-chloro-5-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl]amino}phenol, Serine/threonine-protein kinase B-raf | Authors: | Voegtli, W.C, Vigers, G.P.A, Morales, T, Brandhuber, B.J. | Deposit date: | 2010-11-29 | Release date: | 2011-02-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Non-oxime inhibitors of B-Raf(V600E) kinase. Bioorg.Med.Chem.Lett., 21, 2011
|
|
3PRI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3pri by Molmil](/molmil-images/mine/3pri) | Crystal Structure of Human B-Raf Kinase in Complex with a Non-Oxime Furopyridine Inhibitor | Descriptor: | 3-(4-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl]amino}-1H-indazol-3-yl)propan-1-ol, Serine/threonine-protein kinase B-raf | Authors: | Voegtli, W.C, Vigers, G.P.A, Morales, T, Brandhuber, B.J. | Deposit date: | 2010-11-29 | Release date: | 2011-02-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Non-oxime inhibitors of B-Raf(V600E) kinase. Bioorg.Med.Chem.Lett., 21, 2011
|
|
3PSD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3psd by Molmil](/molmil-images/mine/3psd) | |
3PPK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ppk by Molmil](/molmil-images/mine/3ppk) | Human B-Raf Kinase in Complex with a Non-Oxime Furopyridine Inhibitor | Descriptor: | 3-[(5-hydroxynaphthalen-2-yl)amino]-N-(pyrimidin-4-yl)furo[2,3-c]pyridine-2-carboxamide, Serine/threonine-protein kinase B-raf | Authors: | Voegtli, W.C, Vigers, G.P.A, Morales, T, Brandhuber, B.J. | Deposit date: | 2010-11-24 | Release date: | 2011-02-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Non-oxime inhibitors of B-Raf(V600E) kinase. Bioorg.Med.Chem.Lett., 21, 2011
|
|