6XZ9
 
 | | Structure of aldosterone synthase (CYP11B2) in complex with 5-chloro-3,3-dimethyl-2-[5-[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxy-3-pyridyl]isoindolin-1-one | | Descriptor: | 5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one, Cytochrome P450 11B2, mitochondrial, ... | | Authors: | Kuglstatter, A, Joseph, C, Benz, J. | | Deposit date: | 2020-02-03 | | Release date: | 2020-06-24 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors.
J.Med.Chem., 63, 2020
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7G0A
 | | Crystal Structure of human FABP4 in complex with 5-(6-chloro-4-phenyl-2-piperidin-1-ylquinolin-3-yl)-3H-1,3,4-oxadiazol-2-one, i.e. SMILES c1(ccc2c(c1)c(c(c(n2)N1CCCCC1)C1=NNC(=O)O1)c1ccccc1)Cl with IC50=0.070 microM | | Descriptor: | (5M)-5-[6-chloro-4-phenyl-2-(piperidin-1-yl)quinolin-3-yl]-1,3,4-oxadiazol-2(3H)-one, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Kuhne, H, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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7G12
 | | Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1=C(C=CS1)C with IC50=2.97112 microM | | Descriptor: | (3M,6P)-N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Kuhne, H, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex
To be published
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9FY5
 | | CRYSTAL STRUCTURE OF HUMAN MONOACYLGLYCEROL LIPASE WITH COMPOUND | | Descriptor: | (4aR,8aS)-6-[4-(diphenylmethyl)piperidin-1-yl]carbonyl-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one, 1,2-ETHANEDIOL, Monoglyceride lipase | | Authors: | Gazzi, T, Grether, U, Nazare, M, Hochstrasser, R, Wang, H, Heer, D, Topp, A, Benz, J. | | Deposit date: | 2024-07-02 | | Release date: | 2024-12-11 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Development of a Highly Selective NanoBRET Probe to Assess MAGL Inhibition in Live Cells.
Chembiochem, 26, 2025
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8PBO
 | | Deep interactome learning for generative drug design | | Descriptor: | 3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma, ... | | Authors: | Hakansson, M, Focht, D, Atz, K, Schneider, G. | | Deposit date: | 2023-06-09 | | Release date: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Prospective de novo drug design with deep interactome learning.
Nat Commun, 15, 2024
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8A2D
 | | EGFR kinase domain (L858R/V948R) in complex with 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-thiazol-2-yl-acetamide | | Descriptor: | (2R)-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)ethanamide, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Kuglstatter, A, Ehler, A. | | Deposit date: | 2022-06-03 | | Release date: | 2022-10-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
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8A2B
 | | EGFR kinase domain (L858R/V948R) in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide | | Descriptor: | (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide, Epidermal growth factor receptor | | Authors: | Kuglstatter, A, Ehler, A. | | Deposit date: | 2022-06-03 | | Release date: | 2022-10-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
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8A27
 | | EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide | | Descriptor: | (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide, 1,2-ETHANEDIOL, Epidermal growth factor receptor, ... | | Authors: | Kuglstatter, A, Ehler, A. | | Deposit date: | 2022-06-02 | | Release date: | 2022-10-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
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8A2A
 | | EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide (form 2) | | Descriptor: | (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide, Epidermal growth factor receptor, SULFATE ION | | Authors: | Kuglstatter, A, Ehler, A. | | Deposit date: | 2022-06-03 | | Release date: | 2022-10-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
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4Z84
 | | PKAB3 in complex with pyrrolidine inhibitor 34a | | Descriptor: | 7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, METHANOL, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Lund, B.A, Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-08 | | Release date: | 2015-12-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.554 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of PKA and a PKB Mimic.
Chemistry, 22, 2016
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4Z83
 | | PKAB3 in complex with pyrrolidine inhibitor 47a | | Descriptor: | 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Lund, B.A, Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-08 | | Release date: | 2015-12-02 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of PKA and a PKB Mimic.
Chemistry, 22, 2016
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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: | 2024-11-27 | | 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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6W4G
 | | Hepatitis C virus polymerase NS5B with RO inhibitor for SAR studies | | Descriptor: | 5-[[(2~{S})-4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-2-~{tert}-butyl-3-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile, NS5B | | Authors: | Harris, S.F. | | Deposit date: | 2020-03-10 | | Release date: | 2020-11-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Identification of Noncompetitive Protein-Ligand Interactions for Structural Optimization.
J.Chem.Inf.Model., 60, 2020
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5MAJ
 | | CATHEPSIN L IN COMPLEX WITH 4-[cyclopentyl(imidazo[1,2-a]pyridin-2-ylmethyl)amino]-6-morpholino-1,3,5-triazine-2-carbonitrile | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L1, ~{N}-cyclopentyl-~{N}-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(iminomethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine | | Authors: | Kuglstatter, A, Stihle, M, Benz, J. | | Deposit date: | 2016-11-03 | | Release date: | 2017-01-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: AmideHeteroarene pi-Stacking Interactions and Chalcogen Bonding in the S3 Pocket.
ChemMedChem, 12, 2017
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5MAE
 | | CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-car boxylic acid (1-cyano-cyclopropyl)-amide | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L1, [4-[cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methylideneazanide | | Authors: | Kuglstatter, A, Stihle, M, Benz, J. | | Deposit date: | 2016-11-03 | | Release date: | 2017-01-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: AmideHeteroarene pi-Stacking Interactions and Chalcogen Bonding in the S3 Pocket.
ChemMedChem, 12, 2017
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2JJK
 | | FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE -1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH A DUAL BINDING AMP SITE INHIBITOR | | Descriptor: | FRUCTOSE-1,6-BISPHOSPHATASE 1, N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide) | | Authors: | Ruf, A, Joseph, C, Benz, J, Fol, B, Tetaz, T, Hebeisen, P. | | Deposit date: | 2008-04-09 | | Release date: | 2008-07-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Allosteric Fbpase Inhibitors Gain 10(5) Times in Potency When Simultaneously Binding Two Neighboring AMP Sites.
Bioorg.Med.Chem.Lett., 18, 2008
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2JID
 | | Human Dipeptidyl peptidase IV in complex with 1-(3,4-Dimethoxy-phenyl) -3-m-tolyl-piperidine-4-ylamine | | Descriptor: | (3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIPEPTIDYL PEPTIDASE 4 | | Authors: | Hennig, M, Stihle, M, Luebbers, T, Thoma, R. | | Deposit date: | 2007-02-28 | | Release date: | 2008-05-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | 1,3-Disubstituted 4-Aminopiperidines as Useful Tools in the Optimization of the 2-Aminobenzo[A]Quinolizine Dipeptidyl Peptidase Iv Inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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2XU3
 | | CATHEPSIN L WITH A NITRILE INHIBITOR | | Descriptor: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CATHEPSIN L1, ... | | Authors: | Banner, D.W, Benz, J.M, Haap, W. | | Deposit date: | 2010-10-14 | | Release date: | 2011-01-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Angew.Chem.Int.Ed.Engl., 50, 2011
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2XU4
 | | CATHEPSIN L WITH A NITRILE INHIBITOR | | Descriptor: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | | Authors: | Banner, D.W, Benz, J.M, Haap, W. | | Deposit date: | 2010-10-14 | | Release date: | 2011-01-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Angew.Chem.Int.Ed.Engl., 50, 2011
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2XU5
 | | CATHEPSIN L WITH A NITRILE INHIBITOR | | Descriptor: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, CITRATE ANION, ... | | Authors: | Banner, D.W, Benz, J.M, Haap, W. | | Deposit date: | 2010-10-14 | | Release date: | 2011-01-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Angew.Chem.Int.Ed.Engl., 50, 2011
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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: | 2024-11-27 | | 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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2XU1
 | | 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, Steinbacher, S, Haap, W. | | Deposit date: | 2010-10-14 | | Release date: | 2011-01-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Angew.Chem.Int.Ed.Engl., 50, 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: | 2024-10-16 | | 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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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 | | Last modified: | 2024-11-06 | | 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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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: | 2024-11-13 | | 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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