3BBW
 
 | |
3BBT
 | | crystal structure of the ErbB4 kinase in complex with lapatinib | | Descriptor: | N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE, Receptor tyrosine-protein kinase erbB-4 | | Authors: | Qiu, C. | | Deposit date: | 2007-11-11 | | Release date: | 2008-02-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Mechanism of Activation and Inhibition of the HER4/ErbB4 Kinase.
Structure, 16, 2008
|
|
8OTM
 | | structure of InhA from mycobacterium tuberculosis in complex with N-((1-(3-hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methyl)-2-oxo-2H-chromene-3-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 2-oxidanylidene-~{N}-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methyl]chromene-3-carboxamide, ACETATE ION, ... | | Authors: | Chebaiki, M, Maveyraud, L, Tamhaev, R, Lherbet, C, Mourey, L. | | Deposit date: | 2023-04-21 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of new diaryl ether inhibitors against Mycobacterium tuberculosis targeting the minor portal of InhA.
Eur.J.Med.Chem., 259, 2023
|
|
8OTN
 | | structure of InhA from mycobacterium tuberculosis in complex with inhibitor 7-((1-(3-Hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methoxy)-4-methyl-2H-chromen-2-one | | Descriptor: | 4-methyl-7-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methoxy]chromen-2-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Chebaiki, M, Maveyraud, L, Tamhaev, R, Lherbet, C, Mourey, L. | | Deposit date: | 2023-04-21 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.962 Å) | | Cite: | Discovery of new diaryl ether inhibitors against Mycobacterium tuberculosis targeting the minor portal of InhA.
Eur.J.Med.Chem., 259, 2023
|
|
5F5A
 | | Crystal Structure of human JMJD2D complexed with KDOAM16 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic acid, Lysine-specific demethylase 4D, ... | | Authors: | Krojer, T, Vollmar, M, Crawley, L, Bradley, A.R, Szykowska, A, Ruda, G.F, Yang, H, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, Oppermann, U, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-04 | | Release date: | 2015-12-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.41 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
|
|
5F5I
 | | Crystal Structure of human JMJD2A complexed with KDOOA011340 | | Descriptor: | 2-[[(phenylmethyl)amino]methyl]pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | | Authors: | Krojer, T, Vollmar, M, Crawley, L, Szykowska, A, Gileadi, C, Johansson, C, England, K, Yang, H, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, Oppermann, U, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-04 | | Release date: | 2015-12-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.63 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
|
|
5FPL
 | | Crystal structure of human JARID1B in complex with CCT363901 | | Descriptor: | 1,2-ETHANEDIOL, 8-[4-(2-azanylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Yann-Vai, L.B, Nowak, R, Johansson, C, Gileadi, C, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Brennan, P, Huber, K, Oppermann, U. | | Deposit date: | 2015-12-02 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.35 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
|
|
5F5C
 | | Crystal Structure of human JMJD2D complexed with KDOPP7 | | Descriptor: | 1,2-ETHANEDIOL, 8-[[(phenylmethyl)amino]methyl]-1~{H}-pyrido[3,4-d]pyrimidin-4-one, Lysine-specific demethylase 4D, ... | | Authors: | Krojer, T, Vollmar, M, Crawley, L, Bradley, A.R, Szykowska, A, Ruda, G.F, Yang, H, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, Oppermann, U, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-04 | | Release date: | 2015-12-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.88 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
 | | 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
 | | 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
|
|
5F37
 | | Crystal structure of human KDM4A in complex with compound 58 | | Descriptor: | 1,2-ETHANEDIOL, 3H-pyrido[3,4-d]pyrimidin-4-one, 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 (2.22 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
|
|
5F39
 | | Crystal structure of human KDM4A in complex with compound 37 | | Descriptor: | 8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Lysine-specific demethylase 4A, ... | | 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 (2.65 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
|
|
5F32
 | | Crystal structure of human KDM4A in complex with compound 40 | | Descriptor: | 1,2-ETHANEDIOL, 8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one, 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 (2.05 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
|
|
5F2S
 | | Crystal structure of human KDM4A in complex with compound 15 | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid, CHLORIDE ION, ... | | 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 (2.08 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
|
|
5F3C
 | | Crystal structure of human KDM4A in complex with compound 52d | | Descriptor: | 8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 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 (2.06 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
|
|
5F3G
 | | Crystal structure of human KDM4A in complex with compound 53a | | Descriptor: | 8-[4-[2-[4-[(4-chlorophenyl)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, 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 (2.5 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
|
|
5F3I
 | | 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
|
|
6DBK
 | | Tyk2 with compound 8 | | Descriptor: | 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-03 | | Release date: | 2018-08-29 | | Last modified: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
|
|
6DBM
 | | Tyk2 with compound 23 | | Descriptor: | Non-receptor tyrosine-protein kinase TYK2, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-03 | | Release date: | 2018-08-29 | | Last modified: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (2.368 Å) | | Cite: | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
|
|
6DBN
 | | Jak1 with compound 23 | | Descriptor: | Tyrosine-protein kinase JAK1, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-03 | | Release date: | 2018-08-29 | | Last modified: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
|
|
5KPM
 | | Glycogen Synthase Kinase 3 beta Complexed with BRD3731 | | Descriptor: | (4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | | Authors: | Lakshminarasimhan, D, White, A, Nadupalli, A, Suto, R.K. | | Deposit date: | 2016-07-04 | | Release date: | 2018-03-14 | | Last modified: | 2018-03-21 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia.
Sci Transl Med, 10, 2018
|
|
5KPL
 | | Glycogen Synthase Kinase 3 beta Complexed with BRD0705 | | Descriptor: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | | Authors: | Lakshminarasimhan, D, White, A, Nadupalli, A, Suto, R.K. | | Deposit date: | 2016-07-04 | | Release date: | 2018-03-14 | | Last modified: | 2018-03-21 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia.
Sci Transl Med, 10, 2018
|
|
5KPK
 | | Glycogen Synthase Kinase 3 beta Complexed with BRD0209 | | Descriptor: | (4~{S})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | | Authors: | Lakshminarasimhan, D, White, A, Nadupalli, A, Suto, R.K. | | Deposit date: | 2016-07-04 | | Release date: | 2018-03-14 | | Last modified: | 2018-03-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia.
Sci Transl Med, 10, 2018
|
|
5D1Q
 | | IsdB NEAT2 bound by clone D2-06 | | Descriptor: | D2-06 Heavy Chain, D2-06 Light Chain, Iron-regulated surface determinant protein B, ... | | Authors: | Deng, X. | | Deposit date: | 2015-08-04 | | Release date: | 2016-08-10 | | Last modified: | 2016-12-07 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | Germline-encoded neutralization of a Staphylococcus aureus virulence factor by the human antibody repertoire.
Nat Commun, 7, 2016
|
|
5D1Z
 | | IsdB NEAT1 bound by clone D4-10 | | Descriptor: | D4-10 Heavy Chain, D4-10 Light Chain, Iron-regulated surface determinant protein B, ... | | Authors: | Deng, X. | | Deposit date: | 2015-08-04 | | Release date: | 2016-09-14 | | Last modified: | 2016-12-07 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | Germline-encoded neutralization of a Staphylococcus aureus virulence factor by the human antibody repertoire.
Nat Commun, 7, 2016
|
|
