3TYO
 
 | | Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-((furan-2-ylmethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-09-26 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.927 Å) | | Cite: | Intramolecular hydrogen bonding: A potential strategy for more bioavailable inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 20, 2012
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2FPY
 | | Dual binding mode of a novel series of DHODH inhibitors | | Descriptor: | 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID, ACETATE ION, Dihydroorotate dehydrogenase, ... | | Authors: | Baumgartner, R, Leban, J. | | Deposit date: | 2006-01-17 | | Release date: | 2007-01-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Dual binding mode of a novel series of DHODH inhibitors.
J.Med.Chem., 49, 2006
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3U6A
 | | Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors | | Descriptor: | Beta-secretase 1, N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide, SULFATE ION | | Authors: | Spurlino, J.C, Alexander, R.S. | | Deposit date: | 2011-10-12 | | Release date: | 2011-11-09 | | Last modified: | 2013-09-04 | | Method: | X-RAY DIFFRACTION (2.199 Å) | | Cite: | Rational design and synthesis of aminopiperazinones as beta-secretase (BACE) inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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2FQI
 | | dual binding modes of a novel series of DHODH inhibitors | | Descriptor: | 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID, ACETATE ION, Dihydroorotate dehydrogenase, ... | | Authors: | Baumgartner, R, Leban, J. | | Deposit date: | 2006-01-18 | | Release date: | 2007-01-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Dual binding mode of a novel series of DHODH inhibitors.
J.Med.Chem., 49, 2006
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3UA9
 | | Crystal structure of human tankyrase 2 in complex with a selective inhibitor | | Descriptor: | 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | | Authors: | Narwal, M, Lehtio, L. | | Deposit date: | 2011-10-21 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural basis of selective inhibition of human tankyrases.
J.Med.Chem., 55, 2012
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2FQT
 | | Crystal structure of B.subtilis LuxS in complex with (2S)-2-Amino-4-[(2R,3S)-2,3-dihydroxy-3-N-hydroxycarbamoyl-propylmercapto]butyric acid | | Descriptor: | (2S)-2-AMINO-4-[(2R,3S)-2,3-DIHYDROXY-3-N-HYDROXYCARBAMOYL-PROPYLMERCAPTO]BUTYRIC ACID, COBALT (II) ION, S-ribosylhomocysteine lyase, ... | | Authors: | Shen, G, Rajan, R, Zhu, J, Bell, C.E, Pei, D. | | Deposit date: | 2006-01-18 | | Release date: | 2006-05-30 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Design and Synthesis of Substrate Analogue Inhibitors of S-Ribosylhomocysteinase (LuxS)
J.Med.Chem., 49, 2006
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3TKI
 | | Crystal structure of Chk1 in complex with inhibitor S25 | | Descriptor: | 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 | | Authors: | Yan, Y, Ikuta, M. | | Deposit date: | 2011-08-26 | | Release date: | 2012-04-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Pyridyl aminothiazoles as potent inhibitors of Chk1 with slow dissociation rates.
Bioorg.Med.Chem.Lett., 22, 2012
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3TL5
 | | Discovery of GDC-0980: a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor for the Treatment of Cancer | | Descriptor: | (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Murray, J.M, Wiesmann, C. | | Deposit date: | 2011-08-29 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.788 Å) | | Cite: | Discovery of a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor (GDC-0980) for the Treatment of Cancer.
J.Med.Chem., 54, 2011
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2FTD
 | | Crystal structure of Cathepsin K complexed with 7-Methyl-Substituted Azepan-3-one compound | | Descriptor: | Cathepsin K, N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2-YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CARBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE | | Authors: | Yamashita, D.S, Baoguang, Z. | | Deposit date: | 2006-01-24 | | Release date: | 2007-01-30 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structure activity relationships of 5-, 6-, and 7-methyl-substituted azepan-3-one cathepsin K inhibitors.
J.Med.Chem., 49, 2006
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2G00
 | | Factor Xa in complex with the inhibitor 3-(6-(2'-((dimethylamino)methyl)-4-biphenylyl)-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl)benzamide | | Descriptor: | 3-[6-{2'-[(DIMETHYLAMINO)METHYL]BIPHENYL-4-YL}-7-OXO-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-1-YL]BENZAMIDE, Coagulation factor X | | Authors: | Alexander, R.S. | | Deposit date: | 2006-02-10 | | Release date: | 2006-10-03 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of potent, efficacious, and orally bioavailable inhibitors of blood coagulation factor Xa with neutral P1 moieties.
Bioorg.Med.Chem.Lett., 16, 2006
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2G1Q
 | | crystal structure of KSP in complex with inhibitor 9h | | Descriptor: | (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yan, Y. | | Deposit date: | 2006-02-14 | | Release date: | 2006-10-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 4: Structure-based design of 5-alkylamino-3,5-diaryl-4,5-dihydropyrazoles as potent, water-soluble inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
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2G27
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | | Descriptor: | METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETATE, 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 (2.9 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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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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3TYM
 | | Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-((2-methoxybenzyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-09-26 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Intramolecular hydrogen bonding: A potential strategy for more bioavailable inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 20, 2012
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3TZA
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with the antagonist (S)-2-amino-3-(2-(2-carboxyethyl)-5-chloro-4-nitrophenyl)propionic acid at 1.9A resolution | | Descriptor: | (S)-2-amino-3-(2-(2-carboxyethyl)-5-chloro-4-nitrophenyl)propionic acid, Glutamate receptor 2,Glutamate receptor 2, SULFATE ION | | Authors: | Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2011-09-27 | | Release date: | 2011-10-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A new phenylalanine derivative acts as an antagonist at the AMPA receptor GluA2 and introduces partial domain closure: synthesis, resolution, pharmacology, and crystal structure
J.Med.Chem., 54, 2011
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2G1O
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3U16
 | | Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 6-(p-benzyloxy)phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid. | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid, ... | | Authors: | Gulick, A.M, Drake, E.J, Aldrich, C.C, Neres, J. | | Deposit date: | 2011-09-29 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Non-nucleoside inhibitors of BasE, an adenylating enzyme in the siderophore biosynthetic pathway of the opportunistic pathogen Acinetobacter baumannii.
J.Med.Chem., 56, 2013
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2G26
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | | Descriptor: | (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID, 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 (2.1 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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2G5P
 | | Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 21ac | | Descriptor: | 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID, Dipeptidyl peptidase 4 | | Authors: | Longenecker, K.L, Fry, E.H, Lake, M.R, Solomon, L.R, Pei, Z, Li, X. | | Deposit date: | 2006-02-23 | | Release date: | 2006-07-04 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors.
J.Med.Chem., 49, 2006
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2G72
 | | Structure of hPNMT with inhibitor 3-fluoromethyl-7-thiomorpholinosulfonamide-THIQ and AdoMet | | Descriptor: | (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE, Phenylethanolamine N-methyltransferase, S-ADENOSYLMETHIONINE | | Authors: | Tyndall, J.D.A, Gee, C.L, Martin, J.L. | | Deposit date: | 2006-02-27 | | Release date: | 2007-02-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Enzyme Adaptation to Inhibitor Binding: A Cryptic Binding Site in Phenylethanolamine N-Methyltransferase
J.Med.Chem., 50, 2007
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2FYV
 | | Golgi alpha-mannosidase II complex with an amino-salacinol carboxylate analog | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)PYRROLIDIN-1-YL]-L-GULONIC ACID, ... | | Authors: | Kuntz, D.A, Hamlet, T, Rose, D.R. | | Deposit date: | 2006-02-08 | | Release date: | 2006-12-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis, enzymatic activity, and X-ray crystallography of an unusual class of amino acids.
Bioorg.Med.Chem., 14, 2006
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2G63
 | | Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 24b | | Descriptor: | Dipeptidyl peptidase 4, METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE | | Authors: | Longenecker, K.L, Fry, E.H, Lake, M.R, Solomon, L.R, Pei, Z, Li, X. | | Deposit date: | 2006-02-24 | | Release date: | 2006-07-04 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors.
J.Med.Chem., 49, 2006
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2FS4
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring | | Descriptor: | (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE, Renin | | Authors: | Holsworth, D.D, Cai, C, Cheng, X.-M, Cody, W.L, Downing, D.M, Erasga, N, Lee, C, Powell, N.A, Edmunds, J.J, Stier, M, Jalaie, M, Zhang, E, McConnell, P, Ryan, M.J, Bryant, J, Li, T, Kasani, A, Hall, E, Subedi, R, Rahim, M, Maiti, S. | | Deposit date: | 2006-01-20 | | 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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2FVD
 | | Cyclin Dependent Kinase 2 (CDK2) with diaminopyrimidine inhibitor | | Descriptor: | (4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE, Cell division protein kinase 2 | | Authors: | Crowther, R.L, Lukacs, C.M, Kammlott, R.U. | | Deposit date: | 2006-01-30 | | Release date: | 2006-10-10 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of [4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2,3-difluoro-6- methoxyphenyl)methanone (R547), a potent and selective cyclin-dependent kinase inhibitor with significant in vivo antitumor activity.
J.Med.Chem., 49, 2006
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3TU7
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