4NUC
 
 | | Crystal structure of the first bromodomain of human BRD4 in complex with MS435 inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-[(E)-(4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide, Bromodomain-containing protein 4 | | Authors: | Plotnikov, A.N, Joshua, J, Zhou, M.-M. | | Deposit date: | 2013-12-03 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Guided Design of Potent Diazobenzene Inhibitors for the BET Bromodomains
J.Med.Chem., 56, 2013
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4NUE
 | | Crystal structure of the first bromodomain of human BRD4 in complex with MS267 inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-[(E)-(2-amino-4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide, Bromodomain-containing protein 4 | | Authors: | Plotnikov, A.N, Joshua, J, Zhou, M.-M. | | Deposit date: | 2013-12-03 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure-Guided Design of Potent Diazobenzene Inhibitors for the BET Bromodomains
J.Med.Chem., 56, 2013
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4NUD
 | | Crystal structure of the first bromodomain of human BRD4 in complex with MS436 inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide, Bromodomain-containing protein 4 | | Authors: | Plotnikov, A.N, Joshua, J, Zhou, M.-M. | | Deposit date: | 2013-12-03 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-Guided Design of Potent Diazobenzene Inhibitors for the BET Bromodomains
J.Med.Chem., 56, 2013
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7MBO
 | | FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, Milvexian | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.924 Å) | | Cite: | Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy.
J.Med.Chem., 65, 2022
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4TY6
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6DNE
 | | Crystal structure of human Bromodomain-containing protein 4 (BRD4) bromodomain with MS660 | | Descriptor: | Bromodomain-containing protein 4, N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide} | | Authors: | Ren, C, Zhou, M.M. | | Deposit date: | 2018-06-06 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.958 Å) | | Cite: | Spatially constrained tandem bromodomain inhibition bolsters sustained repression of BRD4 transcriptional activity for TNBC cell growth.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5WB6
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-06-28 | | Release date: | 2017-08-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Macrocyclic factor XIa inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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2MJV
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6R0K
 | | X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with a inhibitor SS208 | | Descriptor: | 5-[2-[(3,4-dichlorophenyl)carbonylamino]ethyl]-~{N}-oxidanyl-1,2-oxazole-3-carboxamide, Histone deacetylase 6, POTASSIUM ION, ... | | Authors: | Barinka, C, Ustinova, K, Motlova, L, Pavlicek, J. | | Deposit date: | 2019-03-13 | | Release date: | 2019-10-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Discovery of a New Isoxazole-3-hydroxamate-Based Histone Deacetylase 6 Inhibitor SS-208 with Antitumor Activity in Syngeneic Melanoma Mouse Models.
J.Med.Chem., 62, 2019
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7C2L
 | | S protein of SARS-CoV-2 in complex bound with 4A8 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yan, R.H, Zhang, Y.Y, Guo, Y.Y, Li, Y.N, Xia, L, Zhou, Q. | | Deposit date: | 2020-05-08 | | Release date: | 2020-07-01 | | Last modified: | 2021-02-17 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | A neutralizing human antibody binds to the N-terminal domain of the Spike protein of SARS-CoV-2.
Science, 369, 2020
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7CCE
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6DJC
 | | Crystal structure of human Bromodomain-containing protein 4 (BRD4) bromodomain with MS645 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N,N'-(decane-1,10-diyl)bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide} | | Authors: | Ren, C, Zhou, M.M. | | Deposit date: | 2018-05-25 | | Release date: | 2018-07-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Spatially constrained tandem bromodomain inhibition bolsters sustained repression of BRD4 transcriptional activity for TNBC cell growth.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5QCK
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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5QCM
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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5QCL
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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5QCN
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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8XB0
 | | Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with SAM and Compound 292 | | Descriptor: | 1,2-ETHANEDIOL, 7-chloranyl-5-(2-cyclopropylpyridin-3-yl)-8-fluoranyl-2-methyl-pyrazolo[3,4-c]quinolin-4-one, CHLORIDE ION, ... | | Authors: | Tong, S.L, Zhang, G.P. | | Deposit date: | 2023-12-05 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with High Selectivity, Brain Penetration, and In Vivo Efficacy.
J.Med.Chem., 67, 2024
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8XAR
 | | Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with SAM and Compound 54 | | Descriptor: | 1,2-ETHANEDIOL, 7-chloranyl-2-ethyl-5-pyridin-3-yl-pyrazolo[3,4-c]quinolin-4-one, CHLORIDE ION, ... | | Authors: | Zheng, J.Y, Zhang, G.P, Li, J.J, Tong, S.L. | | Deposit date: | 2023-12-05 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with High Selectivity, Brain Penetration, and In Vivo Efficacy.
J.Med.Chem., 67, 2024
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8YWX
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8YWW
 | | The structure of HKU1-B S protein with bsAb1 | | Descriptor: | H4B6 heavy chain, H4B6 light chain, Spike glycoprotein, ... | | Authors: | Xia, L.Y, Zhang, Y.Y, Zhou, Q. | | Deposit date: | 2024-04-01 | | Release date: | 2024-07-31 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | A novel bispecific antibody targeting two overlapping epitopes in RBD improves neutralizing potency and breadth against SARS-CoV-2.
Emerg Microbes Infect, 13, 2024
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5QQP
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-05-20 | | Release date: | 2019-09-18 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
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5QQO
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-05-20 | | Release date: | 2019-09-18 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
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5QTT
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-10-16 | | Release date: | 2019-12-25 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 63, 2019
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5QTU
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-10-16 | | Release date: | 2019-12-25 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 63, 2019
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5QTW
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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