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PDB: 387 件
3ROY
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BU of 3roy by Molmil
CDK2 in complex with inhibitor KVR-1-154
分子名称: 1,2-ETHANEDIOL, 4-(hexylamino)-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide, Cyclin-dependent kinase 2
著者Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E.
登録日2011-04-26
公開日2012-08-08
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
To be Published
3R8P
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BU of 3r8p by Molmil
CDK2 in complex with inhibitor NSK-MC1-6
分子名称: (5R)-5-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide, Cyclin-dependent kinase 2
著者Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E.
登録日2011-03-24
公開日2012-08-08
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
To be Published
3R9N
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BU of 3r9n by Molmil
CDK2 in complex with inhibitor RC-2-21
分子名称: Cyclin-dependent kinase 2, [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone
著者Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E.
登録日2011-03-25
公開日2012-10-31
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
3R7E
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BU of 3r7e by Molmil
CDK2 in complex with inhibitor KVR-1-67
分子名称: 1,2-ETHANEDIOL, 5-nitro-2-[(pyrazin-2-ylmethyl)amino]benzamide, Cyclin-dependent kinase 2
著者Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E.
登録日2011-03-22
公開日2012-08-08
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
To be Published
3R8M
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BU of 3r8m by Molmil
CDK2 in complex with inhibitor L3-3
分子名称: 1H-indazole-3-carbohydrazide, Cyclin-dependent kinase 2, PHOSPHATE ION
著者Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E.
登録日2011-03-24
公開日2012-08-08
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
To be Published
3RK7
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BU of 3rk7 by Molmil
CDK2 in complex with inhibitor RC-2-71
分子名称: 1,2-ETHANEDIOL, 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzamide, Cyclin-dependent kinase 2
著者Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E.
登録日2011-04-17
公開日2012-10-31
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
3RKB
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BU of 3rkb by Molmil
CDK2 in complex with inhibitor RC-2-73
分子名称: 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
著者Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E.
登録日2011-04-17
公開日2012-10-31
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
3S0O
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BU of 3s0o by Molmil
CDK2 in complex with inhibitor RC-1-138
分子名称: Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-2-yl)methanone
著者Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E.
登録日2011-05-13
公開日2012-10-31
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
3S1H
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BU of 3s1h by Molmil
CDK2 in complex with inhibitor RC-2-39
分子名称: 4-{[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2
著者Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E.
登録日2011-05-15
公開日2012-10-31
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
7JJG
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BU of 7jjg by Molmil
Crystal structure of the second bromodomain (BD2) of human TAF1 bound to ATR kinase inhibitor AZ20
分子名称: 1,2-ETHANEDIOL, 4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole, GLYCEROL, ...
著者Karim, M.R, Schonbrunn, E.
登録日2020-07-25
公開日2021-07-28
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7JJH
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BU of 7jjh by Molmil
Crystal structure of the unliganded tandem bromodomain (BD1, BD2) of human TAF1
分子名称: 1,2-ETHANEDIOL, Transcription initiation factor TFIID subunit 1
著者Karim, M.R, Schonbrunn, E.
登録日2020-07-25
公開日2021-01-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7K6R
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BU of 7k6r by Molmil
Crystal structure of the bromodomain (BD) of human Bromodomain and PHD finger-containing Transcription Factor (BPTF) bound to GSK4027
分子名称: 1,2-ETHANEDIOL, 4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one, Nucleosome-remodeling factor subunit BPTF
著者Chan, A, Schonbrunn, E.
登録日2020-09-21
公開日2020-12-09
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献New inhibitors for the BPTF bromodomain enabled by structural biology and biophysical assay development.
Org.Biomol.Chem., 18, 2020
7K6S
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BU of 7k6s by Molmil
Crystal structure of the bromodomain (BD) of human Bromodomain and PHD finger-containing Transcription Factor (BPTF) bound to Compound 4 (SKT1174)
分子名称: (7-amino-3,4-dihydroquinolin-1(2H)-yl)(cyclopropyl)methanone, 1,2-ETHANEDIOL, CHLORIDE ION, ...
著者Chan, A, Schonbrunn, E.
登録日2020-09-21
公開日2020-12-09
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.23 Å)
主引用文献New inhibitors for the BPTF bromodomain enabled by structural biology and biophysical assay development.
Org.Biomol.Chem., 18, 2020
7KDW
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BU of 7kdw by Molmil
Crystal structure of the bromodomain (BD) of human Bromodomain and PHD finger-containing Transcription Factor (BPTF) bound to Compound 6 (HZ01052)
分子名称: 1,2-ETHANEDIOL, Nucleosome-remodeling factor subunit BPTF, cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone
著者Chan, A, Schonbrunn, E.
登録日2020-10-09
公開日2020-12-09
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献New inhibitors for the BPTF bromodomain enabled by structural biology and biophysical assay development
Organic and Biomolecular Chemistry, 18(27), 2020
7KDZ
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BU of 7kdz by Molmil
Crystal structure of the bromodomain (BD) of human Bromodomain and PHD finger-containing Transcription Factor (BPTF) bound to TP-238
分子名称: 1,2-ETHANEDIOL, 6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF
著者Chan, A, Schonbrunn, E.
登録日2020-10-09
公開日2020-12-09
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献New inhibitors for the BPTF bromodomain enabled by structural biology and biophysical assay development
Organic & Biomolecular Chemistry, 18(27), 2020
7JTC
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BU of 7jtc by Molmil
Crystal structure of the second bromodomain (BD2) of human TAF1 bound to ZS1-322
分子名称: 1,2-ETHANEDIOL, 1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(methylsulfanyl)pyrimidin-4-yl}cyclopropane-1-sulfonimidoamide, Transcription initiation factor TFIID subunit 1
著者Karim, M.R, Schonbrunn, E.
登録日2020-08-17
公開日2021-08-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Crystal structure of the second bromodomain (BD2) of human TAF1 bound to ZS1-322
To Be Published
7JSP
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BU of 7jsp by Molmil
Crystal structure of the second bromodomain (BD2) of human TAF1 bound to ATR kinase inhibitor AZD6738
分子名称: 1,2-ETHANEDIOL, 4-(4-{1-[(R)-amino(hydroxy)methyl-lambda~4~-sulfanyl]cyclopropyl}-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine, SULFATE ION, ...
著者Karim, M.R, Schonbrunn, E.
登録日2020-08-15
公開日2021-08-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7K0D
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BU of 7k0d by Molmil
Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to mTORC1/2 inhibitor AZD3147
分子名称: N-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl}phenyl)-N'-(2-hydroxyethyl)thiourea, Transcription initiation factor TFIID subunit 1
著者Karim, M.R, Schonbrunn, E.
登録日2020-09-04
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7K0U
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BU of 7k0u by Molmil
Crystal structure of the second bromodomain (BD2) of human TAF1 bound to PLK1 kinase inhibitor BI2536
分子名称: 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Transcription initiation factor TFIID subunit 1
著者Karim, M.R, Schonbrunn, E.
登録日2020-09-06
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7K03
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BU of 7k03 by Molmil
Crystal structure of the tandem bromodomain (BD1 and BD2) of human TAF1 bound to ATR kinase inhibitor AZD6738
分子名称: 1,2-ETHANEDIOL, 4-(4-{1-[(R)-amino(hydroxy)methyl-lambda~4~-sulfanyl]cyclopropyl}-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine, Transcription initiation factor TFIID subunit 1
著者Karim, M.R, Schonbrunn, E.
登録日2020-09-03
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7K1P
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BU of 7k1p by Molmil
Crystal structure of the second bromodomain (BD2) of human TAF1 bound to bromosporine
分子名称: 1,2-ETHANEDIOL, Bromosporine, Transcription initiation factor TFIID subunit 1
著者Karim, M.R, Schonbrunn, E.
登録日2020-09-08
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7K27
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BU of 7k27 by Molmil
Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ATR inhibitor AZ20
分子名称: 1,2-ETHANEDIOL, 4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole, DIMETHYL SULFOXIDE, ...
著者Karim, M.R, Schonbrunn, E.
登録日2020-09-08
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7K3O
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BU of 7k3o by Molmil
Crystal structure of the unliganded second bromodomain (BD2) of human TAF1
分子名称: 1,2-ETHANEDIOL, SULFATE ION, Transcription initiation factor TFIID subunit 1
著者Karim, M.R, Schonbrunn, E.
登録日2020-09-12
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7K6F
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BU of 7k6f by Molmil
Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 in complex with MES (2-(N-morpholino)ethanesulfonic acid)
分子名称: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ...
著者Karim, M.R, Bikowitz, M.J, Schonbrunn, E.
登録日2020-09-20
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7K6H
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BU of 7k6h by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to XMD8-92
分子名称: 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4
著者Karim, M.R, Zhu, J.Y, Schonbrunn, E.
登録日2020-09-20
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021

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