6GL8
 
 | | Crystal structure of Bcl-2 in complex with the novel orally active inhibitor S55746 | | Descriptor: | Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2, ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide | | Authors: | Casara, P, Davidson, J, Claperon, A, Le Toumelin-Braizat, G, Vogler, M, Bruno, A, Chanrion, M, Lysiak-Auvity, G, Le Diguarher, T, Starck, J.B, Chen, I, Whitehead, N, Graham, C, Matassova, N, Dokurno, P, Pedder, C, Wang, Y, Qiu, S, Girard, A.M, Schneider, E, Grave, F, Studeny, A, Guasconi, G, Rocchetti, F, Maiga, S, Henlin, J.M, Colland, F, Kraus-Berthier, L, Le Gouill, S, Dyer, M.J.S, Hubbard, R, Wood, M, Amiot, M, Cohen, G.M, Hickman, J.A, Morris, E, Murray, J, Geneste, O. | | Deposit date: | 2018-05-23 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | S55746 is a novel orally active BCL-2 selective and potent inhibitor that impairs hematological tumor growth.
Oncotarget, 9, 2018
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5LOF
 | | Crystal structure of the MBP-MCL1 complex with highly selective and potent inhibitor of MCL1 | | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Dokurno, P, Kotschy, A, Szlavik, Z, Murray, J, Davidson, J, Csekei, M, Paczal, A, Szabo, Z, Sipos, S, Radics, G, Proszenyak, A, Balint, B, Ondi, L, Blasko, G, Robertson, A, Surgenor, A, Chen, I, Matassova, N, Smith, J, Pedder, C, Graham, C, Geneste, O. | | Deposit date: | 2016-08-09 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The MCL1 inhibitor S63845 is tolerable and effective in diverse cancer models.
Nature, 538, 2016
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7NB4
 | | Structure of Mcl-1 complex with compound 1 | | Descriptor: | (2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, Induced myeloid leukemia cell differentiation protein Mcl-1, ... | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2021-01-25 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues.
Acs Omega, 6, 2021
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7NB7
 | | Structure of Mcl-1 complex with compound 6b | | Descriptor: | (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2021-01-25 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues.
Acs Omega, 6, 2021
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6YBK
 | | Structure of MBP-Mcl-1 in complex with compound 4d | | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid, CHLORIDE ION, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, ... | | Authors: | Dokurno, P, Surgenor, A.E, Murray, J.B. | | Deposit date: | 2020-03-17 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
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6YBL
 | | Structure of MBP-Mcl-1 in complex with compound 9m | | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Dokurno, P, Surgenor, A.E, Murray, J.B. | | Deposit date: | 2020-03-17 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
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6YBJ
 | | Structure of MBP-Mcl-1 in complex with compound 3e | | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methylpyrazol-3-yl)methoxy]phenyl]propanoic acid, CHLORIDE ION, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, ... | | Authors: | Dokurno, P, Surgenor, A.E, Murray, J.B. | | Deposit date: | 2020-03-17 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
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6YBG
 | | Structure of Mcl-1 in complex with compound 2g | | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid, CHLORIDE ION, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Dokurno, P, Surgenor, A.E, Murray, J.B. | | Deposit date: | 2020-03-17 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
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9FIQ
 | | Structure-guided discovery of selective USP7 inhibitors with in vivo activity | | Descriptor: | 3-[[4-oxidanyl-1-[(3~{S},4~{S})-3-phenyl-1-(phenylmethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Baker, L.M, Murray, J, Hubbard, R.E, Whitehead, N. | | Deposit date: | 2024-05-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Structure-Guided Discovery of Selective USP7 Inhibitors with In Vivo Activity.
J.Med.Chem., 2024
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9FIT
 | | Structure-guided discovery of selective USP7 inhibitors with in vivo activity | | Descriptor: | 7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Baker, L.M, Murray, J, Hubbard, R.E, Whitehead, N. | | Deposit date: | 2024-05-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-Guided Discovery of Selective USP7 Inhibitors with In Vivo Activity.
J.Med.Chem., 2024
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9FIS
 | | Structure-guided discovery of selective USP7 inhibitors with in vivo activity | | Descriptor: | 3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-(2-phenylethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Baker, L.M, Murray, J, Hubbard, R.E, Whitehead, N. | | Deposit date: | 2024-05-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Structure-Guided Discovery of Selective USP7 Inhibitors with In Vivo Activity.
J.Med.Chem., 2024
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9FIV
 | | Structure-guided discovery of selective USP7 inhibitors with in vivo activity | | Descriptor: | 7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Baker, L.M, Murray, J, Hubbard, R.E, Whitehead, N. | | Deposit date: | 2024-05-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-Guided Discovery of Selective USP7 Inhibitors with In Vivo Activity.
J.Med.Chem., 2024
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9FIP
 | | Structure-guided discovery of selective USP7 inhibitors with in vivo activity | | Descriptor: | 3-[[4-oxidanyl-1-[(1~{R},2~{R})-2-phenylcyclohexyl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Baker, L.M, Murray, J, Hubbard, R.E, Whitehead, N. | | Deposit date: | 2024-05-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Structure-Guided Discovery of Selective USP7 Inhibitors with In Vivo Activity.
J.Med.Chem., 2024
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9FIU
 | | Structure-guided discovery of selective USP7 inhibitors with in vivo activity | | Descriptor: | 3-[[1-[(3~{R},4~{R})-1-[5-(3-methoxypyridin-4-yl)thiophen-2-yl]carbonyl-3-phenyl-piperidin-4-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-4-one, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Baker, L.M, Murray, J, Hubbard, R.E, Whitehead, N. | | Deposit date: | 2024-05-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.37 Å) | | Cite: | Structure-Guided Discovery of Selective USP7 Inhibitors with In Vivo Activity.
J.Med.Chem., 2024
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9FIO
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9FIR
 | | Structure-guided discovery of selective USP7 inhibitors with in vivo activity | | Descriptor: | 3-[[1-[(2~{S},3~{S})-1-methyl-6-oxidanylidene-2-phenyl-piperidin-3-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]quinazolin-4-one, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Baker, L.M, Murray, J, Hubbard, R.E, Whitehead, N. | | Deposit date: | 2024-05-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Structure-Guided Discovery of Selective USP7 Inhibitors with In Vivo Activity.
J.Med.Chem., 2024
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