5QB7
 
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5QBG
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5QBQ
 | | Crystal structure of Endothiapepsin | | 分子名称: | 4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol, ACETATE ION, Endothiapepsin, ... | | 著者 | Huschmann, F. | | 登録日 | 2017-08-04 | | 公開日 | 2020-04-22 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.697 Å) | | 主引用文献 | Crystal structure of Endothiapepsin
To be published
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5QD3
 | | Crystal structure of BACE complex with BMC010 | | 分子名称: | (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QB9
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5QBK
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5QCP
 | | Crystal structure of BACE complex with BMC018 | | 分子名称: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QCX
 | | Crystal structure of BACE complex with BMC007 | | 分子名称: | (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione, Beta-secretase 1 | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QD9
 | | Crystal structure of BACE complex with BMC005 | | 分子名称: | (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione, Beta-secretase 1 | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.602 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QD5
 | | Crystal structure of BACE complex with BMC009 | | 分子名称: | (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QCU
 | | Crystal structure of BACE complex with BMC022 | | 分子名称: | (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.951 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QD6
 | | Crystal structure of BACE complex with BMC004 | | 分子名称: | (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione, Beta-secretase 1 | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QBA
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5QBM
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5QCT
 | | Crystal structure of BACE complex with BMC001 | | 分子名称: | (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1, PHOSPHATE ION | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QD4
 | | Crystal structure of BACE complex with BMC023 | | 分子名称: | Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.112 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QD1
 | | Crystal structure of BACE complex with BMC011 | | 分子名称: | (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QBI
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5QBT
 | | Crystal structure of Endothiapepsin-NAT17-346985 complex | | 分子名称: | (1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol, 1,2-ETHANEDIOL, ACETATE ION, ... | | 著者 | Huschmann, F. | | 登録日 | 2017-08-04 | | 公開日 | 2020-04-22 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.299 Å) | | 主引用文献 | Crystal structure of Endothiapepsin
To be published
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5QCZ
 | | Crystal structure of BACE complex with BMC015 | | 分子名称: | (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QB5
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5QBH
 | | Crystal structure of Endothiapepsin-FRG270 complex | | 分子名称: | 2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide, ACETATE ION, Endothiapepsin, ... | | 著者 | Huschmann, F. | | 登録日 | 2017-08-04 | | 公開日 | 2020-04-22 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.469 Å) | | 主引用文献 | Crystal structure of Endothiapepsin
To be published
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4I0J
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4I10
 | | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | | 分子名称: | 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one, Beta-secretase 1, ZINC ION | | 著者 | Lougheed, J.C, Brecht, E, Yao, N.H. | | 登録日 | 2012-11-19 | | 公開日 | 2013-03-06 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
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4I12
 | | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | | 分子名称: | 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one, Beta-secretase 1, SODIUM ION, ... | | 著者 | Lougheed, J.C, Brecht, E, Yao, N.H. | | 登録日 | 2012-11-19 | | 公開日 | 2013-03-06 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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