6QSW
 
 | | Complement factor B protease domain in complex with the reversible inhibitor N-(2-bromo-4-methylnaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine. | | Descriptor: | Complement factor B, SULFATE ION, ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine | | Authors: | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | | Deposit date: | 2019-02-22 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6RAV
 | | Complement factor B protease domain in complex with the reversible inhibitor 4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid | | Descriptor: | 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ... | | Authors: | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | | Deposit date: | 2019-04-08 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6QSX
 | | Complement factor B protease domain in complex with the reversible inhibitor ((2S,4S)-1-((5,7-dimethyl-1H-indol-4-yl)methyl)-4-methoxypiperidin-2-yl)methanol. | | Descriptor: | Complement factor B, SULFATE ION, ZINC ION, ... | | Authors: | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | | Deposit date: | 2019-02-22 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6T8W
 | | Complement factor B in complex with (-)-4-(1-((5,7-Dimethyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid | | Descriptor: | 5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole, Complement factor B, SULFATE ION, ... | | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Sweeney, A.M, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Wu, M.S, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, Erkenez, A.D, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | | Deposit date: | 2019-10-25 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
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6T8U
 | | Complement factor B in complex with 5-Bromo-3-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-7-methyl-1H-indol-4-amine | | Descriptor: | 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine, Complement factor B, SULFATE ION | | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | | Deposit date: | 2019-10-25 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
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6T8V
 | | Complement factor B in complex with (S)-5,7-Dimethyl-4-((2-phenylpiperidin-1-yl)methyl)-1H-indole | | Descriptor: | 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ... | | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | | Deposit date: | 2019-10-25 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
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8CAA
 | | Crystal structure of TEAD4 in complex with YTP-13 | | Descriptor: | (2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid, 4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide, PHOSPHATE ION, ... | | Authors: | Scheufler, C, Kallen, J. | | Deposit date: | 2023-01-24 | | Release date: | 2023-04-12 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Optimization of a Class of Dihydrobenzofurane Analogs toward Orally Efficacious YAP-TEAD Protein-Protein Interaction Inhibitors.
Chemmedchem, 18, 2023
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4RZ1
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8P0M
 | | Crystal structure of TEAD3 in complex with IAG933 | | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 4-[(2~{S})-5-chloranyl-6-fluoranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-5-fluoranyl-6-(2-hydroxyethyloxy)-~{N}-methyl-pyridine-3-carboxamide, DIMETHYL SULFOXIDE, ... | | Authors: | Scheufler, C, Villard, F, Chau, S. | | Deposit date: | 2023-05-10 | | Release date: | 2024-04-10 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.961 Å) | | Cite: | Direct and selective pharmacological disruption of the YAP-TEAD interface by IAG933 inhibits Hippo-dependent and RAS-MAPK-altered cancers.
Nat Cancer, 5, 2024
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6FFS
 | | Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors | | Descriptor: | 3C Protease, SULFATE ION, ~{N}-[(2~{S},5~{S},14~{S})-2-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-9-methyl-3,8,15-tris(oxidanylidene)-1,4,9-triazacyclopentadec-14-yl]-5-methyl-1,2-oxazole-3-carboxamide | | Authors: | Wiesmann, C, Farady, C. | | Deposit date: | 2018-01-09 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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6FFN
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4RYG
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4RYC
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8A0V
 | | Crystal structure of TEAD3 in complex with CPD2 | | Descriptor: | DIMETHYL SULFOXIDE, MYRISTIC ACID, PHOSPHATE ION, ... | | Authors: | Scheufler, C, Kallen, J. | | Deposit date: | 2022-05-30 | | Release date: | 2022-08-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.699 Å) | | Cite: | The First Class of Small Molecules Potently Disrupting the YAP-TEAD Interaction by Direct Competition.
Chemmedchem, 17, 2022
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8A0U
 | | Crystal structure of TEAD3 in complex with CPD4 | | Descriptor: | 2-[(2~{S})-2-(aminomethyl)-5-chloranyl-2-phenyl-3~{H}-1-benzofuran-4-yl]benzamide, MYRISTIC ACID, PHOSPHATE ION, ... | | Authors: | Scheufler, C, Kallen, J. | | Deposit date: | 2022-05-30 | | Release date: | 2022-08-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.895 Å) | | Cite: | The First Class of Small Molecules Potently Disrupting the YAP-TEAD Interaction by Direct Competition.
Chemmedchem, 17, 2022
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4GJ7
 | | Crystal structure of renin in complex with NVP-BCA079 (compound 12a) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide, Renin, ... | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2012-08-09 | | Release date: | 2013-03-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches.
J.Med.Chem., 56, 2013
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4GJ5
 | | Crystal structure of renin in complex with NVP-AMQ838 (compound 5) | | Descriptor: | (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2012-08-09 | | Release date: | 2013-03-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches.
J.Med.Chem., 56, 2013
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4GJ6
 | | Crystal structure of renin in complex with NVP-AYZ832 (compound 6a) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline, Renin, ... | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2012-08-09 | | Release date: | 2013-03-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches.
J.Med.Chem., 56, 2013
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