2YJ8
 
 | | CATHEPSIN L WITH A NITRILE INHIBITOR | | Descriptor: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | | Authors: | Banner, D.W, Benz, J.M, Haap, W. | | Deposit date: | 2011-05-19 | | Release date: | 2011-11-23 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Chemmedchem, 6, 2011
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2YJC
 | | CATHEPSIN L WITH A NITRILE INHIBITOR | | Descriptor: | (2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1 | | Authors: | Banner, D.W, Benz, J.M, Haap, W. | | Deposit date: | 2011-05-19 | | Release date: | 2011-11-23 | | Last modified: | 2011-11-30 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Chemmedchem, 6, 2011
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2YJ9
 | | CATHEPSIN L WITH A NITRILE INHIBITOR | | Descriptor: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | | Authors: | Banner, D.W, Benz, J.M, Haap, W. | | Deposit date: | 2011-05-19 | | Release date: | 2011-11-23 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Chemmedchem, 6, 2011
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2YJ2
 | | CATHEPSIN L WITH A NITRILE INHIBITOR | | Descriptor: | (2S,4R)-1-[1-(4-BROMOPHENYL)CYCLOPROPYL]CARBONYL-4-(2-CHLOROPHENYL)SULFONYL-N-[1-(IMINOMETHYL)CYCLOPROPYL]PYRROLIDINE-2-CARBOXAMIDE, CATHEPSIN L1, GLYCEROL | | Authors: | Banner, D.W, Benz, J.M, Haap, W. | | Deposit date: | 2011-05-18 | | Release date: | 2011-11-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Chemmedchem, 6, 2011
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2YJB
 | | CATHEPSIN L WITH A NITRILE INHIBITOR | | Descriptor: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | | Authors: | Banner, D.W, Benz, J.M, Haap, W. | | Deposit date: | 2011-05-19 | | Release date: | 2011-11-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Chemmedchem, 6, 2011
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3KWJ
 | | Structure of human DPP-IV with (2S,3S,11bS)-3-(3-Fluoromethyl-phenyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ylamine | | Descriptor: | (2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 soluble form | | Authors: | Hennig, M, Stihle, M, Thoma, R. | | Deposit date: | 2009-12-01 | | Release date: | 2010-09-15 | | Last modified: | 2020-09-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Aryl- and heteroaryl-substituted aminobenzo[a]quinolizines as dipeptidyl peptidase IV inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3KWF
 | | human DPP-IV with carmegliptin (S)-1-((2S,3S,11bS)-2-Amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl)-4-fluoromethyl-pyrrolidin-2-one | | Descriptor: | (4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 | | Authors: | Hennig, M, Stihle, M, Thoma, R. | | Deposit date: | 2009-12-01 | | Release date: | 2010-01-12 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of carmegliptin: A potent and long-acting dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes.
Bioorg.Med.Chem.Lett., 20, 2010
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6F06
 | | CATHEPSIN L IN COMPLEX WITH (3S,14E)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | | Descriptor: | (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, CHLORIDE ION, Cathepsin L1, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2017-11-17 | | Release date: | 2018-04-11 | | Last modified: | 2018-05-09 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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3FEI
 | | Design and biological evaluation of novel, balanced dual PPARa/g agonists | | Descriptor: | (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid, Peptide motif 5 of Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor alpha | | Authors: | Benz, J, Grether, U, Gsell, B, Binggeli, A, Hilpert, H, Maerki, H.P, Mohr, P, Ruf, A, Stihle, M, Schlatter, D. | | Deposit date: | 2008-11-30 | | Release date: | 2009-10-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and biological evaluation of novel, balanced dual PPARalpha/gamma agonists
Chemmedchem, 4, 2009
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3FEJ
 | | Design and biological evaluation of novel, balanced dual PPARa/g agonists | | Descriptor: | (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid, Peroxisome proliferator-activated receptor gamma, peptide motif 3 of Nuclear receptor coactivator 1 | | Authors: | Benz, J, Grether, U, Gsell, B, Binggeli, A, Hilpert, H, Kuhn, B, Maerki, H.P, Mohr, P, Ruf, A, Stihle, M. | | Deposit date: | 2008-11-30 | | Release date: | 2009-10-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Design and biological evaluation of novel, balanced dual PPARalpha/gamma agonists
Chemmedchem, 4, 2009
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3ZMG
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | | Descriptor: | BETA-SECRETASE 1, DIMETHYL SULFOXIDE, N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide, ... | | Authors: | Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M. | | Deposit date: | 2013-02-08 | | Release date: | 2013-05-01 | | Last modified: | 2019-02-06 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Beta-Secretase (Bace1) Inhibitors with High in Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer'S Disease.
J.Med.Chem., 56, 2013
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3OC0
 | | Structure of human DPP-IV with HTS hit (2S,3S,11bS)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ylamine | | Descriptor: | (2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 | | Authors: | Hennig, M, Stihle, M, Thoma, R. | | Deposit date: | 2010-08-09 | | Release date: | 2010-08-25 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of carmegliptin: A potent and long-acting dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes.
Bioorg.Med.Chem.Lett., 20, 2010
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4BFD
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | | Descriptor: | BETA-SECRETASE 1, DIMETHYL SULFOXIDE, N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox amide, ... | | Authors: | Banner, D.W, Benz, J, Stihle, M. | | Deposit date: | 2013-03-18 | | Release date: | 2013-06-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Bace1 Inhibitors: A Head Group Scan on a Series of Amides.
Bioorg.Med.Chem.Lett., 23, 2013
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4BEK
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | | Descriptor: | (4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE, ... | | Authors: | Banner, D.W, Benz, J, Stihle, M. | | Deposit date: | 2013-03-11 | | Release date: | 2013-06-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Bace1 Inhibitors: A Head Group Scan on a Series of Amides.
Bioorg.Med.Chem.Lett., 23, 2013
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3HVH
 | | Rat catechol O-methyltransferase in complex with a catechol-type, N6-methyladenine-containing bisubstrate inhibitor | | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2009-06-16 | | Release date: | 2009-10-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
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3HVI
 | | Rat catechol O-methyltransferase in complex with a catechol-type, N6-ethyladenine-containing bisubstrate inhibitor | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2009-06-16 | | Release date: | 2009-10-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
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3HVJ
 | | Rat catechol O-methyltransferase in complex with a catechol-type, N6-propyladenine-containing bisubstrate inhibitor | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2009-06-16 | | Release date: | 2009-10-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
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3HVK
 | | Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2009-06-16 | | Release date: | 2009-10-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
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4EP9
 | | CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX WITH CoA-site inhibitor | | Descriptor: | 4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid, Carnitine O-palmitoyltransferase 2, mitochondrial, ... | | Authors: | Rufer, A.C, Thoma, R, Benz, J, Stihle, M, Gsell, B, De Roo, E, Banner, D.W, Mueller, F, Chomienne, O, Hennig, M. | | Deposit date: | 2012-04-17 | | Release date: | 2013-04-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein.
FEBS Open Bio, 3, 2013
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3OE4
 | | Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form | | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-08-12 | | Release date: | 2011-03-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
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3NW9
 | | Rat COMT in complex with a methylpurin-containing bisubstrate inhibitor | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-07-09 | | Release date: | 2011-03-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
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3OE5
 | | Rat catechol O-methyltransferase in complex with a catechol-type, pyridylsulfanyl-containing inhibitor - humanized form | | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsulfanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-08-12 | | Release date: | 2011-03-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
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3OZT
 | | Rat catechol O-methyltransferase in complex with a catechol-type, 4-oxo-pyridinyl-containing inhibitor - humanized form | | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxopyridin-1-yl)oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-09-27 | | Release date: | 2011-03-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
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3OZS
 | | Rat catechol O-methyltransferase in complex with a catechol-type, trifluoromethyl-imidazolyl-containing inhibitor - humanized form | | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(trifluoromethyl)imidazol-1-yl]oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-09-27 | | Release date: | 2011-03-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
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3OZR
 | | Rat catechol O-methyltransferase in complex with a catechol-type, bisubstrate inhibitor, no substituent in the adenine site - humanized form | | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-09-27 | | Release date: | 2011-03-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
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