7NTH
| Structure of TAK1 in complex with compound 54 | Descriptor: | 2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Veerman, J.J.N, Bruseker, Y.B, Damen, E, Heijne, E.H, van Bruggen, W, Hekking, K.F.W, Winkel, R, Hupp, C.D, Keefe, A.D, Liu, J, Thomson, H.A, Zhang, Y, Cuozzo, J.W, McRiner, A.J, Mulvihill, M.J, van Rijnsbergen, P, Zech, B, Renzetti, L.M, Babiss, L, Mueller, G. | Deposit date: | 2021-03-09 | Release date: | 2021-04-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors. Acs Med.Chem.Lett., 12, 2021
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7NTI
| Structure of TAK1 in complex with compound 22 | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Mitogen-activated protein kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1, ... | Authors: | Veerman, J.J.N, Bruseker, Y.B, Damen, E, Heijne, E.H, van Bruggen, W, Hekking, K.F.W, Winkel, R, Hupp, C.D, Keefe, A.D, Liu, J, Thomson, H.A, Zhang, Y, Cuozzo, J.W, McRiner, A.J, Mulvihill, M.J, van Rijnsbergen, P, Zech, B, Renzetti, L.M, Babiss, L, Mueller, G. | Deposit date: | 2021-03-09 | Release date: | 2021-04-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors. Acs Med.Chem.Lett., 12, 2021
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5U9D
| Discovery of a potent BTK inhibitor with a novel binding mode using parallel selections with a DNA-encoded chemical library | Descriptor: | (R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Cuozzo, J.W, Centrella, P.A, Gikunju, D, Habeshian, S, Hupp, C.D, Keefe, A.D, Sigel, E, Soutter, H.H, Thomson, H.A, Zhang, Y, Clark, M.A. | Deposit date: | 2016-12-16 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of a Potent BTK Inhibitor with a Novel Binding Mode by Using Parallel Selections with a DNA-Encoded Chemical Library. Chembiochem, 18, 2017
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6LKD
| in meso full-length rat KMO in complex with a pyrazoyl benzoic acid inhibitor | Descriptor: | 5-[5-(4-chloranyl-3-fluoranyl-phenyl)-4-methyl-pyrazol-1-yl]-2-phenylmethoxy-benzoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Mimasu, S, Yamagishi, H, Kiyohara, M, Kakefuda, K, Okuda, T. | Deposit date: | 2019-12-19 | Release date: | 2020-12-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Full-length in meso structure and mechanism of rat kynurenine 3-monooxygenase inhibition. Commun Biol, 4, 2021
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6LKE
| in meso full-length rat KMO in complex with an inhibitor identified via DNA-encoded chemical library screening | Descriptor: | 4-chloranyl-2-[[5-chloranyl-2-(5-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazol-4-yl]carbonyl-methyl-amino]-5-fluoranyl-benzoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Mimasu, S, Yamagishi, H, Kiyohara, M, Hupp, D.C, Liu, J, Kakefuda, K, Okuda, T. | Deposit date: | 2019-12-19 | Release date: | 2020-12-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Full-length in meso structure and mechanism of rat kynurenine 3-monooxygenase inhibition. Commun Biol, 4, 2021
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6W35
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8QSO
| Crystal structure of human Mcl-1 in complex with compound 1 | Descriptor: | (13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Hekking, K.F.W, Gremmen, S, Maroto, S, Keefe, A.D, Zhang, Y. | Deposit date: | 2023-10-10 | Release date: | 2024-02-14 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.106 Å) | Cite: | Development of Potent Mcl-1 Inhibitors: Structural Investigations on Macrocycles Originating from a DNA-Encoded Chemical Library Screen. J.Med.Chem., 67, 2024
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