7ZIB
 
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0635 inhibitor | | Descriptor: | 2-[2-[[5-[3-methoxy-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-2-methyl-phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ... | | Authors: | Ben-Yaala, K, Saez-Ayala, M, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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7ZI5
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0274 inhibitor | | Descriptor: | 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,3-thiazol-2-amine, Deoxycytidine kinase, SODIUM ION, ... | | Authors: | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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7ZI1
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the dCKi1 inhibitor | | Descriptor: | Deoxycytidine kinase, N-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide, SODIUM ION, ... | | Authors: | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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7ZI9
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0624 inhibitor | | Descriptor: | 2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ... | | Authors: | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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8AAP
 | | Crystal structure of the PDZ tandem of syntenin in complex with compound SYNTi | | Descriptor: | (2S)-2-[[(2S)-2-(6-bromanyl-3-oxidanylidene-1H-isoindol-2-yl)-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]propanoyl]amino]propanoic acid, Syntenin-1 | | Authors: | Feracci, M, Barral, K. | | Deposit date: | 2022-07-01 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.174 Å) | | Cite: | Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
J.Med.Chem., 66, 2023
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8AAK
 | | Crystal structure of the PDZ tandem of syntenin in complex with compound 29 | | Descriptor: | (2~{S})-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]propanoic acid, GLYCEROL, Syntenin-1 | | Authors: | Feracci, M, Barral, K. | | Deposit date: | 2022-07-01 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.554 Å) | | Cite: | Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
J.Med.Chem., 66, 2023
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8AAI
 | | Crystal structure of the PDZ tandem of syntenin in complex with fragment E5 | | Descriptor: | (2~{S})-2-[[(2~{S})-3-methyl-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)butanoyl]amino]propanoic acid, Syntenin-1 | | Authors: | Feracci, M, Barral, K. | | Deposit date: | 2022-07-01 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
J.Med.Chem., 66, 2023
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8AAO
 | | Crystal structure of the PDZ tandem of syntenin in complex with compound 95 | | Descriptor: | (2~{S})-2-[[(2~{S})-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanoyl]amino]propanoic acid, Syntenin-1 | | Authors: | Feracci, M, Barral, K. | | Deposit date: | 2022-07-01 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.469 Å) | | Cite: | Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
J.Med.Chem., 66, 2023
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5EI4
 | | First domain of human bromodomain BRD4 in complex with inhibitor 8-(5-Amino-1H-[1,2,4]triazol-3-ylsulfanylmethyl)-3-(4-chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione | | Descriptor: | 1,2-ETHANEDIOL, 8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione, Bromodomain-containing protein 4 | | Authors: | Raux, B, Rebuffet, E, Betzi, S, Morelli, X. | | Deposit date: | 2015-10-29 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
J.Med.Chem., 59, 2016
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5EIS
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-(4-Chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione | | Descriptor: | 1,2-ETHANEDIOL, 3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione, Bromodomain-containing protein 4 | | Authors: | Raux, B, Rebuffet, E, Betzi, S, Morelli, X. | | Deposit date: | 2015-10-30 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
J.Med.Chem., 59, 2016
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5EGU
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-Butyl-8-(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-7-ethyl-3,7-dihydropurine-2,6-dione | | Descriptor: | 1,2-ETHANEDIOL, 3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione, Bromodomain-containing protein 4 | | Authors: | Raux, B, Rebuffet, E, Betzi, S, Priet, S, Morelli, X. | | Deposit date: | 2015-10-27 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
J.Med.Chem., 59, 2016
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6FNX
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR F1 | | Descriptor: | 1,2-ETHANEDIOL, 7-ethyl-3-(phenylmethyl)purine-2,6-dione, Bromodomain-containing protein 4 | | Authors: | Raux, B, Betzi, S. | | Deposit date: | 2018-02-05 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach.
J. Med. Chem., 61, 2018
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6FO5
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR #17 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]phenyl]methyl]-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide | | Authors: | Raux, B, Betzi, S. | | Deposit date: | 2018-02-06 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach.
J. Med. Chem., 61, 2018
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