4JI9
 
 | | JAK2 kinase (JH1 domain) in complex with TG101209 | | Descriptor: | N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide, Tyrosine-protein kinase JAK2 | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2013-03-05 | | Release date: | 2013-08-07 | | Last modified: | 2013-08-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 2-Amino-[1,2,4]triazolo[1,5-a]pyridines as JAK2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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4JR5
 | | Structure-based Identification of Ureas as Novel Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Zheng, X, Bauer, P, Baumeister, T, Buckmelter, A.J, Caligiuri, M, Clodfelter, K.H, Han, B, Ho, Y, Kley, N, Lin, J, Reynolds, D.J, Sharma, G, Smith, C.C, Wang, Z, Dragovich, P.S, Oh, A, Wang, W, Zak, M, Gunzner-Toste, J, Zhao, G, Yuen, P, Bair, K.W. | | Deposit date: | 2013-03-21 | | Release date: | 2013-05-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.906 Å) | | Cite: | Structure-based identification of ureas as novel nicotinamide phosphoribosyltransferase (nampt) inhibitors.
J.Med.Chem., 56, 2013
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4M2V
 | | Genetically engineered Carbonic Anhydrase IX in complex with Brinzolamide | | Descriptor: | (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, Mckenna, R. | | Deposit date: | 2013-08-05 | | Release date: | 2013-11-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.718 Å) | | Cite: | Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013
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4GJ3
 | | Tyk2 (JH1) in complex with 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide | | Descriptor: | 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Ultsch, M.H. | | Deposit date: | 2012-08-09 | | Release date: | 2013-05-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Lead Optimization of a 4-Aminopyridine Benzamide Scaffold To Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors.
J.Med.Chem., 56, 2013
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3KRJ
 | | cFMS tyrosine kinase in complex with 4-Cyano-1H-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-piperidin-4-yl-phenyl)-amide | | Descriptor: | 4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)-1H-imidazole-2-carboxamide, ACETATE ION, Macrophage colony-stimulating factor 1 receptor, ... | | Authors: | Schubert, C. | | Deposit date: | 2009-11-18 | | Release date: | 2010-12-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Optimization of a Potent Class of Arylamide Colony-Stimulating Factor-1 Receptor Inhibitors Leading to Anti-inflammatory Clinical Candidate 4-Cyano-N-[2-(1-cyclohexen-1-yl)-4-[1-[(dimethylamino)acetyl]-4-piperidinyl]phenyl]-1H-imidazole-2-carboxamide (JNJ-28312141).
J.Med.Chem., 54, 2011
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2WOT
 | | ALK5 IN COMPLEX WITH 4-((5,6-dimethyl-2-(2-pyridyl)-3-pyridyl)oxy)-N-(3,4,5-trimethoxyphenyl)pyridin-2-amine | | Descriptor: | 1,2-ETHANEDIOL, 4-[(5,6-DIMETHYL-2,2'-BIPYRIDIN-3-YL)OXY]-N-(3,4,5-TRIMETHOXYPHENYL)PYRIDIN-2-AMINE, TGF-BETA RECEPTOR TYPE-1 | | Authors: | Norman, R.A, Debreczeni, J.E, Goldberg, F.W, Ward, R.A, Finlay, R, Powell, S.J, Roberts, N.J, Dishington, A.P, Gingell, H.J, Wickson, K.F, Roberts, A.L. | | Deposit date: | 2009-07-28 | | Release date: | 2009-09-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Rapid Generation of a High Quality Lead for Transforming Growth Factor-Beta (Tgf-Beta) Type I Receptor (Alk5).
J.Med.Chem., 52, 2009
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4MIB
 | | Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with Compound 48 (N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide) | | Descriptor: | DIMETHYL SULFOXIDE, N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide, RNA-DIRECTED RNA POLYMERASE | | Authors: | Harris, S.F, Villasenor, A.G. | | Deposit date: | 2013-08-30 | | Release date: | 2014-05-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
J.Med.Chem., 57, 2014
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4JIT
 | | Crystal Structure of E. coli XGPRT in complex with (S)-3-(Guanin-9-yl)pyrrolidin-N-ylacetylphosphonic acid | | Descriptor: | Xanthine phosphoribosyltransferase, {2-[(3S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl}phosphonic acid | | Authors: | Keough, D.T, Hockova, D, Rejman, D, Spacek, P, Vrbkova, S, Krecmerova, M, Eng, W.S, Jans, H, West, N.P, Naesens, L.M.J, de Jersey, J, Guddat, L.W. | | Deposit date: | 2013-03-07 | | Release date: | 2014-12-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Inhibition of the Escherichia coli 6-oxopurine phosphoribosyltransferases by nucleoside phosphonates: potential for new antibacterial agents.
J.Med.Chem., 56, 2013
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4MIA
 | | Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with RG7109 (N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide) | | Descriptor: | N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide, RNA-directed RNA polymerase, ZINC ION | | Authors: | Harris, S.F, Villasenor, A.G. | | Deposit date: | 2013-08-30 | | Release date: | 2014-05-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
J.Med.Chem., 57, 2014
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2POV
 | | The crystal structure of the human carbonic anhydrase II in complex with 4-amino-6-chloro-benzene-1,3-disulfonamide | | Descriptor: | 4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Alterio, V, De Simone, G. | | Deposit date: | 2007-04-27 | | Release date: | 2007-07-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Carbonic anhydrase inhibitors: Inhibition of human, bacterial, and archaeal isozymes with benzene-1,3-disulfonamides-Solution and crystallographic studies.
Bioorg.Med.Chem.Lett., 17, 2007
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3BYZ
 | | 2-Amino-1,3-thiazol-4(5H)-ones as Potent and Selective 11-Hydroxysteroid Dehydrogenase Type 1 Inhibitors | | Descriptor: | (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zhang, J, Jordan, S.R, Li, V. | | Deposit date: | 2008-01-16 | | Release date: | 2008-02-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | 2-amino-1,3-thiazol-4(5H)-ones as potent and selective 11beta-hydroxysteroid dehydrogenase type 1 inhibitors: enzyme-ligand co-crystal structure and demonstration of pharmacodynamic effects in C57Bl/6 mice.
J.Med.Chem., 51, 2008
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3CCN
 | | X-ray structure of c-Met with triazolopyridazine inhibitor. | | Descriptor: | 4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol, Hepatocyte growth factor receptor | | Authors: | Abrecht, B.K, Harmange, J.-C, Bauer, D, Dussault, I, long, A, Bellon, S.F. | | Deposit date: | 2008-02-26 | | Release date: | 2008-04-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Optimization of Triazolopyridazines as Potent and Selective Inhibitors of the c-Met Kinase.
J.Med.Chem., 51, 2008
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4JLS
 | | Crystal Structure of E. coli XGPRT in complex with (3R,4S)-4-(Guanin-9-yl)-3-hydroxypyrrolidin-1-N-ylacetylphosphonic acid | | Descriptor: | Xanthine phosphoribosyltransferase, {2-[(3S,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl}phosphonic acid | | Authors: | Keough, D.T, Hockova, D, Rejman, D, Spacek, P, Vrbkova, S, Krecmerova, M, Eng, W.S, Jans, H, West, N.P, Naesens, L.M.J, de Jersey, J, Guddat, L.W. | | Deposit date: | 2013-03-12 | | Release date: | 2014-12-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibition of the Escherichia coli 6-oxopurine phosphoribosyltransferases by nucleoside phosphonates: potential for new antibacterial agents.
J.Med.Chem., 56, 2013
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4NY9
 | | Crystal Structure Of the Human PXR-LBD In Complex With N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide | | Descriptor: | GLYCEROL, N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Khan, J.A, Camac, D.M. | | Deposit date: | 2013-12-10 | | Release date: | 2014-08-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of the CCR1 antagonist, BMS-817399, for the treatment of rheumatoid arthritis.
J.Med.Chem., 57, 2014
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3RLL
 | | Crystal structure of the T877A androgen receptor ligand binding domain in complex with (S)-N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-(4-cyanonaphthalen-1-yloxy)-2-hydroxy-2-methylpropanamide | | Descriptor: | (2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide, Androgen receptor | | Authors: | Bohl, C.E, Duke, C.B, Jones, A, Dalton, J.T, Miller, D.D. | | Deposit date: | 2011-04-19 | | Release date: | 2011-05-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Unexpected binding orientation of bulky-B-ring anti-androgens and implications for future drug targets.
J.Med.Chem., 54, 2011
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4OG8
 | | Human menin with bound inhibitor MIV-6R | | Descriptor: | 2-PHOSPHOGLYCOLIC ACID, 4-(3-{4-[(R)-amino(cyclopentyl)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | | Deposit date: | 2014-01-15 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction.
J.Med.Chem., 57, 2014
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4F9M
 | | Crystal structure of the PPARgamma-LBD complexed with a cercosporamide derivative modulator | | Descriptor: | (9aS)-8-acetyl-N-[(2-ethyl-4-fluoronaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide, Peroxisome proliferator-activated receptor gamma, peptide from Nuclear receptor coactivator 1 | | Authors: | Matsui, Y, Hanzawa, H. | | Deposit date: | 2012-05-19 | | Release date: | 2012-08-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis and biological evaluation of novel (-)-cercosporamide derivatives as potent selective PPARg modulators
Eur.J.Med.Chem., 54, 2012
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4FHJ
 | | Crystal Structure of PI3K-gamma in Complex with Imidazopyridine 2 | | Descriptor: | 3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Shaffer, P.L, Tang, J, Yakowec, P. | | Deposit date: | 2012-06-06 | | Release date: | 2012-07-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery and optimization of potent and selective imidazopyridine and imidazopyridazine mTOR inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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3RLJ
 | | Crystal structure of the androgen receptor ligand binding domain in complex with SARM S-22 | | Descriptor: | (2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide, Androgen receptor | | Authors: | Bohl, C.E, Duke, C.B, Jones, A, Dalton, J.T, Miller, D.D. | | Deposit date: | 2011-04-19 | | Release date: | 2011-05-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Unexpected binding orientation of bulky-B-ring anti-androgens and implications for future drug targets.
J.Med.Chem., 54, 2011
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3TT0
 | | Co-structure of Fibroblast Growth Factor Receptor 1 kinase domain with 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (BGJ398) | | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea, Basic fibroblast growth factor receptor 1, GLYCEROL, ... | | Authors: | Bussiere, D.E, Murray, J.M, Shu, W. | | Deposit date: | 2011-09-13 | | Release date: | 2012-06-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (NVP-BGJ398), a potent and selective inhibitor of the fibroblast growth factor receptor family of receptor tyrosine kinase.
J.Med.Chem., 54, 2011
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2G21
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | | Descriptor: | 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPYL)QUINOLINIUM, Renin | | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | | Deposit date: | 2006-02-15 | | Release date: | 2006-06-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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2QRP
 | | Glycogen Phosphorylase b in complex with (1R)-3'-(2-naphthyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline] | | Descriptor: | (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ... | | Authors: | Gizilis, G, Alexacou, K.M, Chrysina, E.D, Zographos, S.E, Leonidas, D.D, Oikonomakos, N.G. | | Deposit date: | 2007-07-28 | | Release date: | 2008-07-29 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Glucose-based spiro-isoxazolines: a new family of potent glycogen phosphorylase inhibitors.
Bioorg.Med.Chem., 17, 2009
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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
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4K5K
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with ((2S, 3S)-1,3-bis((6-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methylpyridin-2-yl)methoxy)-2-aminobutane | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine), ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-04-14 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Chiral linkers to improve selectivity of double-headed neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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3PS2
 | | Crystal structure of the Escherichia Coli LPXC/LPC-012 complex | | Descriptor: | 4-[4-(3-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-nitroso-1-oxobutan-2-yl]benzamide, 4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]benzamide, DIMETHYL SULFOXIDE, ... | | Authors: | Lee, C.-J, Zhou, P. | | Deposit date: | 2010-11-30 | | Release date: | 2011-01-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Syntheses, structures and antibiotic activities of LpxC inhibitors based on the diacetylene scaffold.
Bioorg.Med.Chem., 19, 2011
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