7KAC
| Crystal structure of HPK1 (MAP4K1) kinase in complex with 5-{[4-{[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}-5-(1,3,4-OXADIAZOL-2-YL)PYRIMIDIN-2-YL]AMINO}-3,3-DIMETHYL-2-BENZOFURAN-1(3H)-ONE | 分子名称: | 5-{[4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one, Isoform 2 of Mitogen-activated protein kinase kinase kinase kinase 1 | 著者 | Sheriff, S. | 登録日 | 2020-09-30 | 公開日 | 2021-01-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Using yeast surface display to engineer a soluble and crystallizable construct of hematopoietic progenitor kinase 1 (HPK1). Acta Crystallogr.,Sect.F, 77, 2021
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7JRA
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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 | 分子名称: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | 著者 | Sheriff, S. | 登録日 | 2017-08-10 | 公開日 | 2017-11-08 | 最終更新日 | 2018-02-21 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | 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 | 分子名称: | 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, ... | 著者 | Sheriff, S. | 登録日 | 2017-08-10 | 公開日 | 2017-11-08 | 最終更新日 | 2018-02-21 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | 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 | 分子名称: | 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, ... | 著者 | Sheriff, S. | 登録日 | 2017-08-10 | 公開日 | 2017-11-08 | 最終更新日 | 2018-02-21 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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7MCF
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | 分子名称: | 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, Bromodomain-containing protein 4 | 著者 | Sheriff, S. | 登録日 | 2021-04-02 | 公開日 | 2021-05-26 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | 主引用文献 | Development of BET inhibitors as potential treatments for cancer: A search for structural diversity. Bioorg.Med.Chem.Lett., 44, 2021
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2GM1
| Crystal structure of the mitotic kinesin eg5 in complex with mg-adp and n-(3-aminopropyl)-n-((3-benzyl-5-chloro-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)(cyclopropyl)methyl)-4-methylbenzamide | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, KINESIN-RELATED MOTOR PROTEIN EG5, MAGNESIUM ION, ... | 著者 | Sheriff, S. | 登録日 | 2006-04-05 | 公開日 | 2006-06-27 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Synthesis and SAR of pyrrolotriazine-4-one based Eg5 inhibitors. Bioorg.Med.Chem.Lett., 16, 2006
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5EXN
| FACTOR XIA (C500S [C122S]) IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate | 著者 | Sheriff, S. | 登録日 | 2015-11-23 | 公開日 | 2016-04-13 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group Bioorg.Med.Chem., 24, 2016
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5Q0H
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | 分子名称: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | 著者 | Sheriff, S. | 登録日 | 2017-05-01 | 公開日 | 2017-07-12 | 最終更新日 | 2018-02-21 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
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5Q0D
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | 分子名称: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | 著者 | Sheriff, S. | 登録日 | 2017-05-01 | 公開日 | 2017-07-12 | 最終更新日 | 2018-02-21 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
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5Q0F
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | 分子名称: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | 著者 | Sheriff, S. | 登録日 | 2017-05-01 | 公開日 | 2017-07-12 | 最終更新日 | 2018-02-21 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
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3KQE
| Factor xa in complex with the inhibitor 3-methyl-1-(3-(5- oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)phenyl)-6-(2'- (pyrrolidin-1-ylmethyl)biphenyl-4-yl)-5,6-dihydro-1h- pyrazolo[3,4-c]pyridin-7(4h)-one | 分子名称: | 3-METHYL-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-6-(2'-(PYRROLIDIN-1-YLMETHYL)BIPHENYL-4-YL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE, SODIUM ION, factor Xa heavy chain, ... | 著者 | Sheriff, S. | 登録日 | 2009-11-17 | 公開日 | 2010-02-23 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Phenyltriazolinones as potent factor Xa inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3KQC
| Factor xa in complex with the inhibitor 6-(2'- (methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h- 1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-5,6- dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one | 分子名称: | 6-(2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE, SODIUM ION, factor Xa heavy chain, ... | 著者 | Sheriff, S. | 登録日 | 2009-11-17 | 公開日 | 2010-02-23 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Phenyltriazolinones as potent factor Xa inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3KQD
| Factor xa in complex with the inhibitor 1-(3-(5-oxo-4,5- dihydro-1h-1,2,4-triazol-3-yl)phenyl)-6-(2'-(pyrrolidin-1- ylmethyl)biphenyl-4-yl)-3-(trifluoromethyl)-5,6-dihydro- 1h-pyrazolo[3,4-c]pyridin-7(4h)-one | 分子名称: | 1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-6-(2'-(PYRROLIDIN-1-YLMETHYL)BIPHENYL-4-YL)-3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE, SODIUM ION, factor Xa heavy chain, ... | 著者 | Sheriff, S. | 登録日 | 2009-11-17 | 公開日 | 2010-02-23 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Phenyltriazolinones as potent factor Xa inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3KQB
| Factor xa in complex with the inhibitor n-(3-fluoro-2'- (methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h- 1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-1h- pyrazole-5-carboxamide | 分子名称: | N-(3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE, SODIUM ION, factor Xa heavy chain, ... | 著者 | Sheriff, S. | 登録日 | 2009-11-17 | 公開日 | 2010-02-23 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Phenyltriazolinones as potent factor Xa inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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5CIR
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2FME
| Crystal structure of the mitotic kinesin eg5 (ksp) in complex with mg-adp and (r)-4-(3-hydroxyphenyl)-n,n,7,8-tetramethyl-3,4-dihydroisoquinoline-2(1h)-carboxamide | 分子名称: | (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | 著者 | Sheriff, S. | 登録日 | 2006-01-09 | 公開日 | 2006-04-18 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Inhibitors of human mitotic kinesin Eg5: Characterization of the 4-phenyl-tetrahydroisoquinoline lead series Bioorg.Med.Chem.Lett., 16, 2006
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2FXE
| X-ray crystal structure of HIV-1 protease CRM mutant complexed with atazanavir (BMS-232632) | 分子名称: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, ACETATE ION, ... | 著者 | Sheriff, S, Klei, H.E. | 登録日 | 2006-02-05 | 公開日 | 2007-02-20 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | X-ray crystal structures of human immunodeficiency virus type 1 protease mutants complexed with atazanavir. J.Virol., 81, 2007
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4IJV
| Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine | 分子名称: | 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Sheriff, S. | 登録日 | 2012-12-23 | 公開日 | 2014-06-11 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Optimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1). ACS Med Chem Lett, 5, 2014
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4IJW
| Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine | 分子名称: | 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Sheriff, S. | 登録日 | 2012-12-23 | 公開日 | 2014-06-11 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Optimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1). ACS Med Chem Lett, 5, 2014
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4IJU
| Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with (1S,4S)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol | 分子名称: | (1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol, CHLORIDE ION, Corticosteroid 11-beta-dehydrogenase isozyme 1, ... | 著者 | Sheriff, S. | 登録日 | 2012-12-23 | 公開日 | 2014-06-11 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Optimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1). ACS Med Chem Lett, 5, 2014
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5TKT
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE | 分子名称: | 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2, ... | 著者 | Sheriff, S. | 登録日 | 2016-10-07 | 公開日 | 2017-03-01 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker. J. Med. Chem., 60, 2017
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5TKS
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | 分子名称: | ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, 1,2-ETHANEDIOL, Coagulation factor XI, ... | 著者 | Sheriff, S. | 登録日 | 2016-10-07 | 公開日 | 2017-03-01 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker. J. Med. Chem., 60, 2017
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5TKU
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | 分子名称: | 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]N ONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, ... | 著者 | Sheriff, S. | 登録日 | 2016-10-07 | 公開日 | 2017-03-01 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker. J. Med. Chem., 60, 2017
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5PGU
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