6BXY
 
 | | Menin in complex with MI-1481 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-1-{[(2S)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Borkin, D, Klossowski, S, Pollock, J, Linhares, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2017-12-19 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Complexity of Blocking Bivalent Protein-Protein Interactions: Development of a Highly Potent Inhibitor of the Menin-Mixed-Lineage Leukemia Interaction.
J.Med.Chem., 61, 2018
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6BXH
 | | Menin in complex with MI-853 | | Descriptor: | 1-{2-[4-(fluoroacetyl)piperazin-1-yl]ethyl}-4-methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, DIMETHYL SULFOXIDE, Menin, ... | | Authors: | Borkin, D, Klossowski, S, Pollock, J, Linhares, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2017-12-18 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.445 Å) | | Cite: | Menin in complex with MI-853
To Be Published
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4X5Y
 | | Menin in complex with MI-503 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, ... | | Authors: | Pollock, J, Borkin, D, Cierpicki, T, Grembecka, J. | | Deposit date: | 2014-12-06 | | Release date: | 2015-04-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Pharmacologic Inhibition of the Menin-MLL Interaction Blocks Progression of MLL Leukemia In Vivo.
Cancer Cell, 27, 2015
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4X5Z
 | | menin in complex with MI-136 | | Descriptor: | 1,2-ETHANEDIOL, 5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Pollock, J, Borkin, D, Cierpicki, T, Grembecka, J. | | Deposit date: | 2014-12-06 | | Release date: | 2015-04-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Pharmacologic Inhibition of the Menin-MLL Interaction Blocks Progression of MLL Leukemia In Vivo.
Cancer Cell, 27, 2015
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5DB3
 | | Menin in complex with MI-574 | | Descriptor: | 6-methoxy-4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Pollock, J, Borkin, D, Cierpicki, T, Grembecka, J. | | Deposit date: | 2015-08-20 | | Release date: | 2016-03-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Property Focused Structure-Based Optimization of Small Molecule Inhibitors of the Protein-Protein Interaction between Menin and Mixed Lineage Leukemia (MLL).
J.Med.Chem., 59, 2016
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4WH9
 | | Structure of the CDC25B Phosphatase Catalytic Domain with Bound Inhibitor | | Descriptor: | 2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid, GLYCEROL, M-phase inducer phosphatase 2, ... | | Authors: | Lund, G.L, Dudkin, S, Borkin, D, Ni, W, Grembecka, J, Cierpicki, T. | | Deposit date: | 2014-09-20 | | Release date: | 2014-12-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Inhibition of CDC25B Phosphatase Through Disruption of Protein-Protein Interaction.
Acs Chem.Biol., 10, 2015
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4WH7
 | | Structure of the CDC25B Phosphatase Catalytic Domain with Bound Ligand | | Descriptor: | 2-fluoro-4-hydroxybenzonitrile, GLYCEROL, M-phase inducer phosphatase 2, ... | | Authors: | Lund, G.L, Dudkin, S, Borkin, D, Ni, W, Grembecka, J, Cierpicki, T. | | Deposit date: | 2014-09-20 | | Release date: | 2014-12-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Inhibition of CDC25B Phosphatase Through Disruption of Protein-Protein Interaction.
Acs Chem.Biol., 10, 2015
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6X0P
 | | Ash1L SET domain Q2265A mutant in complex with AS-5 | | Descriptor: | 3-[6-(aminomethyl)-1-(2-hydroxyethyl)-1H-indol-3-yl]benzene-1-carbothioamide, Histone-lysine N-methyltransferase ASH1L, S-ADENOSYLMETHIONINE, ... | | Authors: | Rogawski, D.S, Li, H, Borkin, D, Cierpicki, T, Grembecka, J. | | Deposit date: | 2020-05-17 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of first-in-class inhibitors of ASH1L histone methyltransferase with anti-leukemic activity.
Nat Commun, 12, 2021
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6BY8
 | | Menin in complex with MI-1482 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-1-{[(2R)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Borkin, T, Klossowski, S, Pollock, J, Linhares, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2017-12-20 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Complexity of Blocking Bivalent Protein-Protein Interactions: Development of a Highly Potent Inhibitor of the Menin-Mixed-Lineage Leukemia Interaction.
J.Med.Chem., 61, 2018
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5DB0
 | | Menin in complex with MI-352 | | Descriptor: | 1-[(2R)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, 1-[(2S)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1 H-indole-2-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Pollock, J, Dmitry, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2015-08-20 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Property Focused Structure-Based Optimization of Small Molecule Inhibitors of the Protein-Protein Interaction between Menin and Mixed Lineage Leukemia (MLL).
J.Med.Chem., 59, 2016
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5DB2
 | | Menin in complex with MI-389 | | Descriptor: | 2-{2-cyano-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indol-1-yl}aceta mide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Pollock, J, Dmitry, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2015-08-20 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Property Focused Structure-Based Optimization of Small Molecule Inhibitors of the Protein-Protein Interaction between Menin and Mixed Lineage Leukemia (MLL).
J.Med.Chem., 59, 2016
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5DB1
 | | Menin in complex with MI-336 | | Descriptor: | 6-methoxy-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, DIMETHYL SULFOXIDE, Menin, ... | | Authors: | Pollock, J, Dmitry, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2015-08-20 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Property Focused Structure-Based Optimization of Small Molecule Inhibitors of the Protein-Protein Interaction between Menin and Mixed Lineage Leukemia (MLL).
J.Med.Chem., 59, 2016
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6WZW
 | | Ash1L SET domain in complex with AS-85 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Histone-lysine N-methyltransferase ASH1L, N-{[3-(3-carbamothioylphenyl)-1-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}-1H-indol-6-yl]methyl}azetidine-3-carboxamide, ... | | Authors: | Li, H, Deng, J, Cierpicki, T, Grembecka, J. | | Deposit date: | 2020-05-14 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of first-in-class inhibitors of ASH1L histone methyltransferase with anti-leukemic activity.
Nat Commun, 12, 2021
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5DDB
 | | Menin in complex with MI-319 | | Descriptor: | 4-{4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Pollock, J, Dmitry, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2015-08-24 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes.
J.Med.Chem., 58, 2015
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5DDC
 | | Menin in complex with MI-2-3 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Pollock, J, Dmitry, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2015-08-24 | | Release date: | 2016-07-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes.
J.Med.Chem., 58, 2015
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5DDA
 | | Menin in complex with MI-333 | | Descriptor: | 1,2-ETHANEDIOL, 4-{4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine, DIMETHYL SULFOXIDE, ... | | Authors: | Pollock, J, Dmitry, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2015-08-24 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes.
J.Med.Chem., 58, 2015
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5DDF
 | | Menin in complex with MI-273 | | Descriptor: | 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(pentafluoroethyl)thieno[2,3-d]pyrimidine, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Pollock, J, Dmitry, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2015-08-24 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes.
J.Med.Chem., 58, 2015
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5DD9
 | | Menin in complex with MI-326 | | Descriptor: | 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine, DIMETHYL SULFOXIDE, Menin, ... | | Authors: | Pollock, J, Dmitry, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2015-08-24 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes.
J.Med.Chem., 58, 2015
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5DDD
 | | menin in complex with MI-836 | | Descriptor: | 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2-fluoroethyl)thieno[2,3-d]pyrimidine, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Pollock, J, Dmitry, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2015-08-24 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes.
J.Med.Chem., 58, 2015
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5DDE
 | | Menin in complex with MI-859 | | Descriptor: | 1,2-ETHANEDIOL, 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine, DIMETHYL SULFOXIDE, ... | | Authors: | Pollock, J, Dmitry, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2015-08-24 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes.
J.Med.Chem., 58, 2015
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