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2IYO
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BU of 2iyo by Molmil
Structural characterization of a bacterial 6PDH reveals aspects of specificity, mechanism and mode of inhibition
Descriptor: 6-PHOSPHOGLUCONATE DEHYDROGENASE, DECARBOXYLATING, 6-PHOSPHOGLUCONIC ACID, ...
Authors:Sundaramoorthy, R, Iulek, J, Hunter, W.N.
Deposit date:2006-07-21
Release date:2007-01-23
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structures of a Bacterial 6-Phosphogluconate Dehydrogenase Reveal Aspects of Specificity, Mechanism and Mode of Inhibition by Analogues of High-Energy Reaction Intermediates.
FEBS J., 274, 2007
2IYP
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BU of 2iyp by Molmil
product rup
Descriptor: 6-PHOSPHOGLUCONATE DEHYDROGENASE, DECARBOXYLATING, ADENOSINE-2'-5'-DIPHOSPHATE, ...
Authors:Sundaramoorthy, R, Iulek, J, Hunter, W.N.
Deposit date:2006-07-21
Release date:2007-01-23
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Crystal Structures of a Bacterial 6-Phosphogluconate Dehydrogenase Reveal Aspects of Specificity, Mechanism and Mode of Inhibition by Analogues of High-Energy Reaction Intermediates.
FEBS J., 274, 2007
6EJ1
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BU of 6ej1 by Molmil
Crystal structure of KDM5B in complex with KDOPZ48a.
Descriptor: 1,2-ETHANEDIOL, 5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile, DIMETHYL SULFOXIDE, ...
Authors:Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F.
Deposit date:2017-09-19
Release date:2018-05-02
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Crystal structure of KDM5B in complex with KDOPZ48a.
to be published
6EIN
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BU of 6ein by Molmil
Crystal structure of KDM5B in complex with S49365a.
Descriptor: 1,2-ETHANEDIOL, 8-[4-[2-(4-propanoylpiperazin-1-yl)ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ...
Authors:Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F.
Deposit date:2017-09-19
Release date:2018-05-02
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Crystal structure of KDM5B in complex with S49365a.
To Be Published
6EIY
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BU of 6eiy by Molmil
Crystal structure of KDM5B in complex with KDOPZ000034a.
Descriptor: 1,2-ETHANEDIOL, 2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide, DIMETHYL SULFOXIDE, ...
Authors:Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F.
Deposit date:2017-09-19
Release date:2018-05-02
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Crystal structure of KDM5B in complex with KDOPZ000034a.
to be published
6EJ0
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BU of 6ej0 by Molmil
Crystal structure of KDM5B in complex with KDOPZ000049a.
Descriptor: 1,2-ETHANEDIOL, 7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile, DIMETHYL SULFOXIDE, ...
Authors:Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F.
Deposit date:2017-09-19
Release date:2018-05-02
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Crystal structure of KDM5B in complex with KDOPZ000049a.
to be published
6EIU
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BU of 6eiu by Molmil
Crystal structure of KDM5B in complex with KDOPZ29a
Descriptor: 1,2-ETHANEDIOL, 8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile, DIMETHYL SULFOXIDE, ...
Authors:Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F.
Deposit date:2017-09-19
Release date:2018-05-02
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Crystal structure of KDM5B in complex with KDOPZ29a.
to be published
6H4P
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BU of 6h4p by Molmil
Crystal structure of human KDM4A in complex with compound 16a
Descriptor: 8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4Y
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BU of 6h4y by Molmil
Crystal structure of human KDM4A in complex with compound 17e
Descriptor: 8-[4-[2-[4-[4-(2-morpholin-4-ylethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4R
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BU of 6h4r by Molmil
Crystal structure of human KDM4A in complex with compound 17f
Descriptor: 8-[4-[2-[4-[4-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4Z
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BU of 6h4z by Molmil
Crystal structure of human KDM5B in complex with compound 16a
Descriptor: 1,2-ETHANEDIOL, 8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4O
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BU of 6h4o by Molmil
Crystal structure of human KDM4A in complex with compound 18a
Descriptor: 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H50
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BU of 6h50 by Molmil
Crystal structure of human KDM5B in complex with compound 34a
Descriptor: 1,2-ETHANEDIOL, 8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4V
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BU of 6h4v by Molmil
Crystal structure of human KDM4A in complex with compound 34g
Descriptor: 8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4T
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BU of 6h4t by Molmil
Crystal structure of human KDM4A in complex with compound 19a
Descriptor: 8-[4-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4Q
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BU of 6h4q by Molmil
Crystal structure of human KDM4A in complex with compound 34a
Descriptor: 8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H52
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BU of 6h52 by Molmil
Crystal structure of human KDM5B in complex with compound 34g
Descriptor: 1,2-ETHANEDIOL, 8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4W
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BU of 6h4w by Molmil
Crystal structure of human KDM4A in complex with compound 19d
Descriptor: 8-[4-[2-[4-(3-chlorophenyl)-4-methyl-piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4X
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BU of 6h4x by Molmil
Crystal structure of human KDM4A in complex with compound 17b
Descriptor: 8-[4-[2-[4-(4-pyridin-3-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4U
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BU of 6h4u by Molmil
Crystal structure of human KDM4A in complex with compound 34b
Descriptor: 8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4S
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BU of 6h4s by Molmil
Crystal structure of human KDM4A in complex with compound 16m
Descriptor: 8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H51
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BU of 6h51 by Molmil
Crystal structure of human KDM5B in complex with compound 34f
Descriptor: 1,2-ETHANEDIOL, 8-[4-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
5F3I
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BU of 5f3i by Molmil
Crystal structure of human KDM4A in complex with compound 54j
Descriptor: 8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F3E
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BU of 5f3e by Molmil
Crystal structure of human KDM4A in complex with compound 54a
Descriptor: 8-[4-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Le Bihan, Y.-V, Westwood, I.M, van Montfort, R.L.M.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F2W
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BU of 5f2w by Molmil
Crystal structure of human KDM4A in complex with compound 16
Descriptor: 1,2-ETHANEDIOL, 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide, DIMETHYL SULFOXIDE, ...
Authors:Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016

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