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5ARG
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BU of 5arg by Molmil
SMYD2 in complex with SGC probe BAY-598
Descriptor: GLYCEROL, N-LYSINE METHYLTRANSFERASE SMYD2, N-[1-(N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL)-3-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, ...
Authors:Hillig, R.C, Badock, V, Barak, N, Stellfeld, T, Eggert, E, ter Laak, A, Weiske, J, Christ, C.D, Koehr, S, Stoeckigt, D, Mowat, J, Mueller, T, Fernandez-Montalvan, A.E, Hartung, I.V, Stresemann, C, Brumby, T, Weinmann, H.
Deposit date:2015-09-24
Release date:2016-04-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2.
J.Med.Chem., 59, 2016
5ARF
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BU of 5arf by Molmil
SMYD2 in complex with small molecule inhibitor compound-2
Descriptor: N-LYSINE METHYLTRANSFERASE SMYD2, N-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL}-4,5-DIHYDRO-1H- PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, S-ADENOSYLMETHIONINE, ...
Authors:Hillig, R.C, Badock, V, Barak, N, Stellfeld, T, Eggert, E, ter Laak, A, Weiske, J, Christ, C.D, Koehr, S, Stoeckigt, D, Mowat, J, Mueller, T, Fernandez-Montalvan, A.E, Hartung, I.V, Stresemann, C, Brumby, T, Weinmann, H.
Deposit date:2015-09-24
Release date:2016-04-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2.
J.Med.Chem., 59, 2016
8PAS
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BU of 8pas by Molmil
Crystal structure of MAP4K1 with a SMOL inhibitor
Descriptor: 4-[2,6-bis(fluoranyl)-4-(3-morpholin-4-ylpropylcarbamoylamino)phenoxy]-~{N}-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1
Authors:Friberg, A.
Deposit date:2023-06-08
Release date:2024-06-26
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
To Be Published
8PAR
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BU of 8par by Molmil
Crystal structure of human MAP4K1 with an inhibitor, BAY-405
Descriptor: GLYCEROL, Mitogen-activated protein kinase kinase kinase kinase 1, ~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine
Authors:Schaefer, M.
Deposit date:2023-06-08
Release date:2024-06-26
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
To Be Published
8PAU
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BU of 8pau by Molmil
Crystal structure of MAP4K1 with a SMOL inhibitor
Descriptor: Mitogen-activated protein kinase kinase kinase kinase 1, [(5~{R})-2-[[3,5-bis(fluoranyl)-4-[[3-(trifluoromethyl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]amino]-5-fluoranyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
Authors:Friberg, A.
Deposit date:2023-06-08
Release date:2024-06-26
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
To Be Published
8PAV
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BU of 8pav by Molmil
Crystal structure of MST1 with a MAP4K1 SMOL inhibitor
Descriptor: 1-[3,5-bis(fluoranyl)-4-[[3-(1,3-thiazol-5-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, GLYCEROL, ...
Authors:Friberg, A.
Deposit date:2023-06-08
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
To Be Published
8PAW
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BU of 8paw by Molmil
Crystal structure of MST1 with a MAP4K1 SMOL inhibitor
Descriptor: 1-[3,5-bis(fluoranyl)-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, ASPARTIC ACID, ...
Authors:Friberg, A.
Deposit date:2023-06-08
Release date:2024-06-26
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
To Be Published

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