3UDP
 
 | | Crystal Structure of BACE with Compound 12 | | Descriptor: | (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, 1,2-ETHANEDIOL, Beta-secretase 1, ... | | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
|
|
4RLS
 | | Lactate Dehydrogenase in complex with inhibitor compound 47 | | Descriptor: | (1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'H)-one, (2S)-2-HYDROXYPROPANOIC ACID, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | Authors: | Eigenbrot, C, Ultsch, M.H. | | Deposit date: | 2014-10-17 | | Release date: | 2014-11-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Identification of 3,6-disubstituted dihydropyrones as inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 24, 2014
|
|
5NUF
 | | Cytosolic Malate Dehydrogenase 1 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Young, D, Messens, J, Huang, J, Reichheld, J.-P. | | Deposit date: | 2017-04-29 | | Release date: | 2018-01-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Self-protection of cytosolic malate dehydrogenase against oxidative stress in Arabidopsis.
J. Exp. Bot., 69, 2018
|
|
5NUE
 | | Cytosolic Malate Dehydrogenase 1 (peroxide-treated) | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-ETHOXYETHANOL, ... | | Authors: | Young, D, Messens, J, Huang, J, Reichheld, J.-P. | | Deposit date: | 2017-04-29 | | Release date: | 2018-02-28 | | Last modified: | 2018-07-04 | | Method: | X-RAY DIFFRACTION (1.35000277 Å) | | Cite: | Self-protection of cytosolic malate dehydrogenase against oxidative stress in Arabidopsis.
J. Exp. Bot., 69, 2018
|
|
7R9L
 | | Crystal structure of HPK1 in complex with compound 2 | | Descriptor: | 2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide, Hematopoietic progenitor kinase | | Authors: | Wu, P, Lehoux, I, Wang, W. | | Deposit date: | 2021-06-29 | | Release date: | 2022-01-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.332 Å) | | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
|
|
7R9N
 | | Crystal structure of HPK1 in complex with GNE1858 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Hematopoietic progenitor kinase, ... | | Authors: | Wu, P, Lehoux, I, Wang, W. | | Deposit date: | 2021-06-29 | | Release date: | 2022-01-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
|
|
7R9T
 | | Crystal structure of HPK1 in complex with compound 17 | | Descriptor: | 6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide, Hematopoietic progenitor kinase | | Authors: | Wu, P, Lehoux, I, Wang, W. | | Deposit date: | 2021-06-29 | | Release date: | 2022-01-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
|
|
7R9P
 | | Crystal structure of HPK1 in complex with compound 14 | | Descriptor: | 6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide, Hematopoietic progenitor kinase, SULFATE ION | | Authors: | Wu, P, Lehoux, I, Wang, W. | | Deposit date: | 2021-06-29 | | Release date: | 2022-01-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
|
|
5DXU
 | | p110delta/p85alpha with GDC-0326 | | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
|
|
5DXT
 | | p110alpha with GDC-0326 | | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, 1,2-ETHANEDIOL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
|
|
5DXH
 | | p110alpha/p85alpha with compound 5 | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
|
|
6A06
 | | Structure of pSTING complex | | Descriptor: | SULFATE ION, Stimulator of interferon genes protein, cGAMP | | Authors: | Yuan, Z.L, Shang, G.J, Cong, X.Y, Gu, L.C. | | Deposit date: | 2018-06-05 | | Release date: | 2019-06-19 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.792 Å) | | Cite: | Crystal structures of porcine STINGCBD-CDN complexes reveal the mechanism of ligand recognition and discrimination of STING proteins.
J.Biol.Chem., 294, 2019
|
|
6A04
 | | Structure of pSTING complex | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), SULFATE ION, Stimulator of interferon genes protein | | Authors: | Yuan, Z.L, Shang, G.J, Cong, X.Y, Gu, L.C. | | Deposit date: | 2018-06-05 | | Release date: | 2019-06-19 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of porcine STINGCBD-CDN complexes reveal the mechanism of ligand recognition and discrimination of STING proteins.
J.Biol.Chem., 294, 2019
|
|
6A05
 | | Structure of pSTING complex | | Descriptor: | 2-amino-9-[(2R,3R,3aR,5S,7aS,9R,10R,10aR,12R,14aS)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one, SULFATE ION, Stimulator of interferon genes protein | | Authors: | Yuan, Z.L, Shang, G.J, Cong, X.Y, Gu, L.C. | | Deposit date: | 2018-06-05 | | Release date: | 2019-06-19 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of porcine STINGCBD-CDN complexes reveal the mechanism of ligand recognition and discrimination of STING proteins.
J.Biol.Chem., 294, 2019
|
|
6A03
 | | Structure of pSTING complex | | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, SULFATE ION, Stimulator of interferon genes protein | | Authors: | Yuan, Z.L, Shang, G.J, Cong, X.Y, Gu, L.C. | | Deposit date: | 2018-06-05 | | Release date: | 2019-06-19 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.597 Å) | | Cite: | Crystal structures of porcine STINGCBD-CDN complexes reveal the mechanism of ligand recognition and discrimination of STING proteins.
J.Biol.Chem., 294, 2019
|
|
7KHL
 | | BRD4-BD1 Compound6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxylate) | | Descriptor: | Bromodomain-containing protein 4, GLYCEROL, methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate | | Authors: | Murray, J.M. | | Deposit date: | 2020-10-21 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.286 Å) | | Cite: | Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy.
J.Med.Chem., 64, 2021
|
|
7KHH
 | | Ternary complex of VHL/BRD4-BD1/Compound9 (4-(3,5-difluoropyridin-2-yl)-N-(11-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-11-oxoundecyl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxamide) | | Descriptor: | Bromodomain-containing protein 4, Elongin-B, Elongin-C, ... | | Authors: | Murray, J.M. | | Deposit date: | 2020-10-21 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.281 Å) | | Cite: | Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy.
J.Med.Chem., 64, 2021
|
|
4HLE
 | | Compound 21 (1-alkyl-substituted 1,2,4-triazoles) | | Descriptor: | 2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Murray, J.M, Rouge, L, Wu, P. | | Deposit date: | 2012-10-16 | | Release date: | 2013-01-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Cis-Amide isosteric replacement in thienobenzoxepin inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 23, 2013
|
|
8UN5
 | | KRAS-G13D-GDP in complex with Cpd38 ((E)-1-((3S)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((S)-2-methylenetetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one) | | Descriptor: | (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one, GLYCEROL, GTPase KRas, ... | | Authors: | Ultsch, M.H. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors.
Acs Med.Chem.Lett., 15, 2024
|
|
8UN3
 | | KRAS-G13D-GDP in complex with Cpd5 (1-((S)-10-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-11-chloro-7-(((2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl)methoxy)-3,4,13,13a-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-2(1H)-yl)prop-2-en-1-one) | | Descriptor: | 1,2-ETHANEDIOL, 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one, CHLORIDE ION, ... | | Authors: | Ultsch, M.H. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors.
Acs Med.Chem.Lett., 15, 2024
|
|
8UN4
 | |
4JNK
 | | Lactate Dehydrogenase A in complex with inhibitor compound 22 | | Descriptor: | (2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2013-03-15 | | Release date: | 2013-05-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.896 Å) | | Cite: | Identification of substituted 2-thio-6-oxo-1,6-dihydropyrimidines as inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 23, 2013
|
|
4MO7
 | | Crystal structure of superantigen PfiT | | Descriptor: | BETA-MERCAPTOETHANOL, MAGNESIUM ION, Transcriptional regulator I2 | | Authors: | Liu, L.H, Chen, H, Li, H.M. | | Deposit date: | 2013-09-11 | | Release date: | 2014-02-05 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | Pfit is a structurally novel Crohn's disease-associated superantigen.
Plos Pathog., 9, 2013
|
|
5VFI
 | | Bruton's tyrosine kinase (BTK) with GDC-0853 | | Descriptor: | 1,2-ETHANEDIOL, 2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one, SULFATE ION, ... | | Authors: | Steinbacher, S, Eigenbrot, C. | | Deposit date: | 2017-04-07 | | Release date: | 2018-02-28 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Discovery of GDC-0853: A Potent, Selective, and Noncovalent Bruton's Tyrosine Kinase Inhibitor in Early Clinical Development.
J. Med. Chem., 61, 2018
|
|
5IXY
 | | Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 31: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one | | Descriptor: | (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Chen, Z, Eigenbrot, C. | | Deposit date: | 2016-03-23 | | Release date: | 2016-09-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
Acs Med.Chem.Lett., 7, 2016
|
|
