4QE8
 
 | | FXR with DM175 and NCoA-2 peptide | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1,2-ETHANEDIOL, 4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid, ... | | Authors: | Kudlinzki, D, Merk, D, Linhard, V.L, Saxena, K, Sreeramulu, S, Nilsson, E, Dekker, N, Wissler, L, Bamberg, K, Schubert-Zsilavecz, M, Schwalbe, H. | | Deposit date: | 2014-05-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | FXR with DM175 and NCoA-2 peptide
To be Published
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2Y6D
 | | The Discovery of MMP7 Inhibitors Exploiting a Novel Selectivity Trigger | | Descriptor: | CALCIUM ION, MATRILYSIN, N-[(2S)-1-[4-(5-BROMOPYRIDIN-2-YL)PIPERAZIN-1-YL]SULFONYL-5-PYRIMIDIN-2-YL-PENTAN-2-YL]-N-HYDROXY-METHANAMIDE, ... | | Authors: | Edman, K, Furber, M, Hemsley, P, Johansson, C, Pairaudeau, G, Petersen, J, Stocks, M, Tervo, A, Ward, A, Wells, E, Wissler, L. | | Deposit date: | 2011-01-20 | | Release date: | 2011-05-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The Discovery of Mmp7 Inhibitors Exploiting a Novel Selectivity Trigger.
Chemmedchem, 6, 2011
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2Y6C
 | | The Discovery of MMP7 inhibitors Exploiting a Novel Selectivity Trigger | | Descriptor: | CALCIUM ION, MATRILYSIN, N-{[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]SULFONYL}-L-TRYPTOPHAN, ... | | Authors: | Edman, K, Furber, M, Hemsley, P, Johansson, C, Pairaudeau, G, Petersen, J, Stocks, M, Tervo, A, Ward, A, Wells, E, Wissler, L. | | Deposit date: | 2011-01-20 | | Release date: | 2011-05-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Discovery of Mmp7 Inhibitors Exploiting a Novel Selectivity Trigger.
Chemmedchem, 6, 2011
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5G3J
 | | Discovery of New Selective Glucocorticoid Receptor Agonist Leads | | Descriptor: | 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, 5-[[(1S,2R,4R)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxidanyl)-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one, ... | | Authors: | Berger, M, Edman, K, Wissler, L, Neuhaus, R, Rehwinkel, H, Schacke, H, Jaroch, S. | | Deposit date: | 2016-04-27 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of New Selective Glucocorticoid Receptor Agonist Leads.
Bioorg.Med.Chem.Lett., 27, 2017
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5G5W
 | | Structure guided design and discovery of Indazole ethers as highly potent, non-steroidal Glucocorticoid receptor modulators | | Descriptor: | 1,2-ETHANEDIOL, 2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-phenylpropan-2-yl]acetamide, GLUCOCORTICOID RECEPTOR, ... | | Authors: | Hemmerling, M, Edman, K, Lepisto, M, Eriksson, A, Ivanova, S, Dahmen, J, Rehwinkel, H, Berger, M, Hendrickx, R, Dearman, M, Jellesmark-Jensen, T, Wissler, L, Hansson, T. | | Deposit date: | 2016-06-08 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of Indazole Ethers as Novel, Potent, Non-Steroidal Glucocorticoid Receptor Modulators.
Bioorg.Med.Chem.Lett., 26, 2017
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6EL6
 | | Glucocorticoid Receptor in complex with compound 4 | | Descriptor: | 1,2-ETHANEDIOL, Glucocorticoid receptor, Nuclear receptor coactivator 2, ... | | Authors: | Edman, K, Wissler, L. | | Deposit date: | 2017-09-28 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of a Novel Oral Glucocorticoid Receptor Modulator (AZD9567) with Improved Side Effect Profile.
J. Med. Chem., 61, 2018
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6EL9
 | | Glucocorticoid Receptor in complex with AZD9567 | | Descriptor: | 1,2-ETHANEDIOL, 2,2-bis(fluoranyl)-~{N}-[(1~{R},2~{S})-3-methyl-1-[1-(1-methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1-phenyl-butan-2-yl]propanamide, Glucocorticoid receptor, ... | | Authors: | Edman, K, Wissler, L. | | Deposit date: | 2017-09-28 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Discovery of a Novel Oral Glucocorticoid Receptor Modulator (AZD9567) with Improved Side Effect Profile.
J. Med. Chem., 61, 2018
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6EL7
 | | Glucocorticoid Receptor in complex with compound 31 | | Descriptor: | 1,2-ETHANEDIOL, Glucocorticoid receptor, Nuclear receptor coactivator 2, ... | | Authors: | Edman, K, Wissler, L. | | Deposit date: | 2017-09-28 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Discovery of a Novel Oral Glucocorticoid Receptor Modulator (AZD9567) with Improved Side Effect Profile.
J. Med. Chem., 61, 2018
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4UDB
 | | MR in complex with desisobutyrylciclesonide | | Descriptor: | DESISOBUYTYRYL CICLESONIDE, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Edman, K, Hogner, A, Hussein, A, Aagaard, A, Backstrom, S, Bodin, C, Wissler, L, JellesmarkJensen, T, Cavallin, A, Nilsson, E, Lepisto, M, Guallar, V. | | Deposit date: | 2014-12-09 | | Release date: | 2015-11-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints.
Structure, 23, 2015
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4UDD
 | | GR in complex with desisobutyrylciclesonide | | Descriptor: | 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, DESISOBUYTYRYL CICLESONIDE, ... | | Authors: | Edman, K, Hogner, A, Hussein, A, Bjursell, M, Aagaard, A, Backstrom, S, Bodin, C, Wissler, L, Jellesmark-Jensen, T, Cavallin, A, Karlsson, U, Nilsson, E, Lecina, D, Takahashi, R, Grebner, C, Lepisto, M, Guallar, V. | | Deposit date: | 2014-12-09 | | Release date: | 2015-11-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints.
Structure, 23, 2015
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4UDC
 | | GR in complex with dexamethasone | | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, DEXAMETHASONE, GLUCOCORTICOID RECEPTOR, ... | | Authors: | Edman, K, Hogner, A, Hussein, A, Bjursell, M, Aagaard, A, Backstrom, S, Bodin, C, Wissler, L, Jellesmark-Jensen, T, Cavallin, A, Karlsson, U, Nilsson, E, Lecina, D, Takahashi, R, Grebner, C, Lepisto, M, Guallar, V. | | Deposit date: | 2014-12-09 | | Release date: | 2015-11-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints.
Structure, 23, 2015
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4UDA
 | | MR in complex with dexamethasone | | Descriptor: | DEXAMETHASONE, GLYCEROL, MINERALOCORTICOID RECEPTOR, ... | | Authors: | Edman, K, Hogner, A, Hussein, A, Bjursell, M, Aagaard, A, Backstrom, S, Bodin, C, Wissler, L, Jellesmark-Jensen, T, Cavallin, A, Karlsson, U, Nilsson, E, Lecina, D, Takahashi, R, Grebner, C, Lepisto, M, Guallar, V. | | Deposit date: | 2014-12-09 | | Release date: | 2015-11-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints.
Structure, 23, 2015
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5NFT
 | | Glucocorticoid Receptor in complex with AZD5423 | | Descriptor: | 1,2-ETHANEDIOL, 2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide, Glucocorticoid receptor, ... | | Authors: | Edman, K, Wissler, L. | | Deposit date: | 2017-03-15 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Selective Nonsteroidal Glucocorticoid Receptor Modulators for the Inhaled Treatment of Pulmonary Diseases.
J. Med. Chem., 60, 2017
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5NFP
 | | Glucocorticoid Receptor in complex with budesonide | | Descriptor: | (1~{S},2~{S},4~{R},6~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-9,13-dimethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one, 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, ... | | Authors: | Edman, K, Wissler, L. | | Deposit date: | 2017-03-15 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Selective Nonsteroidal Glucocorticoid Receptor Modulators for the Inhaled Treatment of Pulmonary Diseases.
J. Med. Chem., 60, 2017
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5OVR
 | | X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors | | Descriptor: | Tyrosine-protein phosphatase non-receptor type 5, [(~{S})-[4-[3-[(~{R})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid | | Authors: | Kack, H, Wissler, L. | | Deposit date: | 2017-08-29 | | Release date: | 2017-11-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | X-ray Characterization and Structure-Based Optimization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors.
J. Med. Chem., 60, 2017
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5OVX
 | | X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors | | Descriptor: | Tyrosine-protein phosphatase non-receptor type 5, [(~{S})-[4-[3-[(~{S})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid | | Authors: | Kack, H, Wissler, L. | | Deposit date: | 2017-08-30 | | Release date: | 2017-11-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | X-ray Characterization and Structure-Based Optimization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors.
J. Med. Chem., 60, 2017
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5OW1
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8Q1R
 | | mouse Keap1 in complex with stapled peptide | | Descriptor: | Kelch-like ECH-associated protein 1, SODIUM ION, SULFATE ION, ... | | Authors: | Kack, H, Wissler, L. | | Deposit date: | 2023-08-01 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | A cell-active cyclic peptide targeting the Nrf2/Keap1 protein-protein interaction.
Chem Sci, 14, 2023
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8Q1Q
 | | mouse Keap1 in complex with stapled peptide | | Descriptor: | Kelch-like ECH-associated protein 1, SULFATE ION, Stapled peptide, ... | | Authors: | Kack, H, Wissler, L. | | Deposit date: | 2023-08-01 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.378 Å) | | Cite: | A cell-active cyclic peptide targeting the Nrf2/Keap1 protein-protein interaction.
Chem Sci, 14, 2023
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4CDF
 | | Human DPP1 in complex with (2S,4S)-N-((1S)-1-cyano-2-(4-(4- cyanophenyl)phenyl)ethyl)-4-hydroxy-piperidine-2-carboxamide | | Descriptor: | (2S,4S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-piperidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Debreczeni, J, Edman, K, Furber, M, Tiden, A, Gardiner, P, Mete, T, Ford, R, Millichip, I, Stein, L, Mather, A, Kinchin, E, Luckhurst, C, Cage, P, Sanghanee, H, Breed, J, Wissler, L. | | Deposit date: | 2013-10-31 | | Release date: | 2014-03-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
J.Med.Chem., 57, 2014
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4CDD
 | | Human DPP1 in complex with (2S)-N-((1S)-1-cyano-2-(4-(4-cyanophenyl) phenyl)ethyl)piperidine-2-carboxamide | | Descriptor: | (2S)-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]PIPERIDINE-2-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Debreczeni, J, Edman, K, Furber, M, Tiden, A, Gardiner, P, Mete, T, Ford, R, Millichip, I, Stein, L, Mather, A, Kinchin, E, Luckhurst, C, Cage, P, Sanghanee, H, Breed, J, Wissler, L. | | Deposit date: | 2013-10-31 | | Release date: | 2014-03-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
J.Med.Chem., 57, 2014
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4CDC
 | | Human DPP1 in complex with (2S)-2-amino-N-((1S)-1-cyano-2-(4- phenylphenyl)ethyl)butanamide | | Descriptor: | (2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)propan-2-yl]butanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Debreczeni, J, Edman, K, Furber, M, Tiden, A, Gardiner, P, Mete, T, Ford, R, Millichip, I, Stein, L, Mather, A, Kinchin, E, Luckhurst, C, Cage, P, Sanghanee, H, Breed, J, Wissler, L. | | Deposit date: | 2013-10-31 | | Release date: | 2014-03-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
J.Med.Chem., 57, 2014
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4CDE
 | | Human DPP1 in complex with 4-amino-N-((1S)-1-cyano-2-(4-(4- cyanophenyl)phenyl)ethyl)tetrahydropyran-4-carboxamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE, CHLORIDE ION, ... | | Authors: | Debreczeni, J, Edman, K, Furber, M, Tiden, A, Gardiner, P, Mete, T, Ford, R, Millichip, I, Stein, L, Mather, A, Kinchin, E, Luckhurst, C, Cage, P, Sanghanee, H, Breed, J, Wissler, L. | | Deposit date: | 2013-10-31 | | Release date: | 2014-03-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
J.Med.Chem., 57, 2014
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4CSJ
 | | The discovery of potent selective glucocorticoid receptor modulators, suitable for inhalation | | Descriptor: | 1,2-ETHANEDIOL, GLUCOCORTICOID RECEPTOR, N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide, ... | | Authors: | Edman, K, Ahlgren, R, Bengtsson, M, Bladh, H, Backstrom, S, Dahmen, J, Henriksson, K, Hillertz, P, Hulikal, V, Jerre, A, Kinchin, L, Kase, C, Lepisto, M, Mile, I, Nilsson, S, Smailagic, A, Taylor, J, Tjornebo, A, Wissler, L, Hansson, T. | | Deposit date: | 2014-03-07 | | Release date: | 2014-05-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Discovery of Potent and Selective Non-Steroidal Glucocorticoid Receptor Modulators, Suitable for Inhalation.
Bioorg.Med.Chem.Lett., 24, 2014
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5ANT
 | | Potent and selective inhibitors of MTH1 probe its role in cancer cell survival | | Descriptor: | 2-(2-methoxyethoxy)-6-(methylamino)-9-(phenylmethyl)-7H-purin-8-one, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE | | Authors: | Kettle, J.G, Alwan, H, Bista, M, Breed, J, Kack, H, Eckersley, K, Foote, K.M, Fillery, S, Goodwin, L, Jones, D, Lau, A, Nissink, J.W.M, Read, J, Scott, J, Taylor, B, Walker, G, Wissler, L. | | Deposit date: | 2015-09-08 | | Release date: | 2016-03-02 | | Last modified: | 2017-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
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