2X8D
 
 | | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | | Descriptor: | 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | | Deposit date: | 2010-03-08 | | Release date: | 2010-08-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
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2X8E
 | | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | | Descriptor: | 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | | Deposit date: | 2010-03-09 | | Release date: | 2010-08-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
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2X8I
 | | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | | Descriptor: | 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Otterbein, L, Vallentine, A, White, A. | | Deposit date: | 2010-03-09 | | Release date: | 2010-08-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
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6WOK
 | | Crystal structure of estrogen receptor alpha in complex with receptor degrader 6 | | Descriptor: | (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, Estrogen receptor | | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Wang, X, Labadie, S. | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.309 Å) | | Cite: | Discovery of GNE-149 as a Full Antagonist and Efficient Degrader of Estrogen Receptor alpha for ER+ Breast Cancer.
Acs Med.Chem.Lett., 11, 2020
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8BI2
 | | Syk kinase domain in complex with macrocyclic inhibitor 20a | | Descriptor: | 10,13,23-trimethyl-16-oxa-2,4,8,9,13,19,23,30-octazapentacyclo[19.5.2.1^{3,7}.1^{8,11}.0^{24,28}]triaconta-1(27),3,5,7(30),9,11(29),21,24(28),25-nonaen-20-one, Tyrosine-protein kinase SYK | | Authors: | Read, J.A, Patel, J. | | Deposit date: | 2022-11-01 | | Release date: | 2023-06-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.508 Å) | | Cite: | Optimization of a series of novel, potent and selective Macrocyclic SYK inhibitors.
Bioorg.Med.Chem.Lett., 91, 2023
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4DTK
 | | Novel and selective pan-PIM kinase inhibitor | | Descriptor: | (5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione, 1,2-ETHANEDIOL, SULFATE ION, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2012-02-21 | | Release date: | 2012-07-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Discovery of novel benzylidene-1,3-thiazolidine-2,4-diones as potent and selective inhibitors of the PIM-1, PIM-2, and PIM-3 protein kinases.
Bioorg.Med.Chem.Lett., 22, 2012
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1RKB
 | | The structure of adrenal gland protein AD-004 | | Descriptor: | LITHIUM ION, Protein AD-004, SULFATE ION | | Authors: | Ren, H, Liang, Y, Bennett, M, Su, X.D. | | Deposit date: | 2003-11-21 | | Release date: | 2005-01-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The crystal structure of human adenylate kinase 6: An adenylate kinase localized to the cell nucleus
Proc.Natl.Acad.Sci.Usa, 102, 2005
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5KIT
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5MW6
 | | Crystal structure of the BCL6 BTB-domain with compound 1 | | Descriptor: | 5-chloranyl-~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine, B-cell lymphoma 6 protein | | Authors: | Davies, D.R, Kessler, D. | | Deposit date: | 2017-01-18 | | Release date: | 2017-10-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Chemically Induced Degradation of the Oncogenic Transcription Factor BCL6.
Cell Rep, 20, 2017
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5MWD
 | | Crystal structure of the BCL6 BTB-domain with compound 2 | | Descriptor: | 5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one, B-cell lymphoma 6 protein | | Authors: | Bader, G, Flotzinger, G, Weiss-Puxbaum, A, Zoephel, A. | | Deposit date: | 2017-01-18 | | Release date: | 2017-10-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Chemically Induced Degradation of the Oncogenic Transcription Factor BCL6.
Cell Rep, 20, 2017
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5MES
 | | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29 | | Descriptor: | (5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone, Heavy Chain, Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, ... | | Authors: | Hargreaves, D. | | Deposit date: | 2016-11-16 | | Release date: | 2017-01-18 | | Last modified: | 2017-03-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
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6FBL
 | | NMR Solution Structure of MINA-1(254-334) | | Descriptor: | MINA-1 | | Authors: | Michel, E, Allain, F. | | Deposit date: | 2017-12-19 | | Release date: | 2019-01-30 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | MINA-1 and WAGO-4 are part of regulatory network coordinating germ cell death and RNAi in C. elegans.
Cell Death Differ., 26, 2019
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6FS1
 | | MCL1 in complex with an indole acid ligand | | Descriptor: | 1,2-ETHANEDIOL, 7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Kasmirski, S, Hargreaves, D. | | Deposit date: | 2018-02-18 | | Release date: | 2018-12-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Nat Commun, 9, 2018
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5MEV
 | | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21 | | Descriptor: | (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone, Fab Heavy Chain, Fab Light Chain, ... | | Authors: | Hargreaves, D. | | Deposit date: | 2016-11-16 | | Release date: | 2017-01-18 | | Last modified: | 2017-03-08 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors
Acs Med.Chem.Lett., 8, 2017
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6FS2
 | | MCL1 in complex with indole acid ligand | | Descriptor: | 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Hargreaves, D. | | Deposit date: | 2018-02-18 | | Release date: | 2018-12-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Nat Commun, 9, 2018
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5MW2
 | | CRYSTAL STRUCTURE OF BCL-6 BTB-domain with BI-3802 | | Descriptor: | 2-[6-[[5-chloranyl-2-[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{N}-methyl-ethanamide, B-cell lymphoma 6 protein | | Authors: | Bader, G, Flotzinger, G, Weiss-Puxbaum, A, Zoephel, A. | | Deposit date: | 2017-01-18 | | Release date: | 2017-10-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Chemically Induced Degradation of the Oncogenic Transcription Factor BCL6.
Cell Rep, 20, 2017
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5MZK
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid | | Descriptor: | 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Rowland, P. | | Deposit date: | 2017-01-31 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
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5MZC
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6FS0
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5MZI
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid | | Descriptor: | 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Rowland, P. | | Deposit date: | 2017-01-31 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
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5OOG
 | | Human biliverdin IX beta reductase: NADP/Phloxine B ternary complex | | Descriptor: | Flavin reductase (NADPH), GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Manso, J.A, Pereira, P.J.B. | | Deposit date: | 2017-08-07 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | In silicoand crystallographic studies identify key structural features of biliverdin IX beta reductase inhibitors having nanomolar potency.
J. Biol. Chem., 293, 2018
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5OOH
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8JP2
 | | Crystal structure of AKR1C1 in complex with DFV | | Descriptor: | 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zheng, X.H, Liu, H, Yao, Z.Q, Zhang, L.P. | | Deposit date: | 2023-06-10 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Inhibition of AKR1Cs by liquiritigenin and the structural basis.
Chem.Biol.Interact., 385, 2023
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8JP1
 | | Crystal structure of AKR1C3 in complex with DFV | | Descriptor: | 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zheng, X.H, Liu, H, Yao, Z.Q, Zhang, L.P. | | Deposit date: | 2023-06-10 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Inhibition of AKR1Cs by liquiritigenin and the structural basis.
Chem.Biol.Interact., 385, 2023
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3BXW
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