6B2C
 
 | | Macrophage Migration Inhibitory Factor in Complex with a Naphthyridinone Inhibitor (4b) | | Descriptor: | Macrophage migration inhibitory factor, SULFATE ION, {2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid | | Authors: | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | | Deposit date: | 2017-09-19 | | Release date: | 2018-01-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor.
ACS Med Chem Lett, 8, 2017
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7L26
 | | HPK1 IN COMPLEX WITH COMPOUND 38 | | Descriptor: | 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2020-12-16 | | Release date: | 2021-03-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification of Potent Reverse Indazole Inhibitors for HPK1.
Acs Med.Chem.Lett., 12, 2021
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7L24
 | | HPK1 IN COMPLEX WITH COMPOUND 11 | | Descriptor: | 6-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridine, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2020-12-16 | | Release date: | 2021-03-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Identification of Potent Reverse Indazole Inhibitors for HPK1.
Acs Med.Chem.Lett., 12, 2021
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7L25
 | | HPK1 IN COMPLEX WITH COMPOUND 18 | | Descriptor: | 1,2-ETHANEDIOL, 6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2020-12-16 | | Release date: | 2021-03-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Identification of Potent Reverse Indazole Inhibitors for HPK1.
Acs Med.Chem.Lett., 12, 2021
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6B2Q
 | | Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis | | Descriptor: | 3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranosyl-beta-D-glucopyranoside, 5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide, Serine/threonine-protein kinase PknA | | Authors: | Zuccola, H.J. | | Deposit date: | 2017-09-20 | | Release date: | 2018-02-14 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Mtb PKNA/PKNB Dual Inhibition Provides Selectivity Advantages for Inhibitor Design To Minimize Host Kinase Interactions.
ACS Med Chem Lett, 8, 2017
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6BDP
 | | Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000071 (Compound 9c) Complex | | Descriptor: | (4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol, ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase oxamniquine resistance protein | | Authors: | Taylor, A.B. | | Deposit date: | 2017-10-24 | | Release date: | 2018-10-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Design, Synthesis, and Characterization of Novel Small Molecules as Broad Range Antischistosomal Agents.
ACS Med Chem Lett, 9, 2018
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6B0Z
 | | IDH1 R132H mutant in complex with IDH305 | | Descriptor: | (4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one, CITRATE ANION, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | | Authors: | Xie, X, Kulathila, R. | | Deposit date: | 2017-09-15 | | Release date: | 2017-11-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.334 Å) | | Cite: | Discovery and Evaluation of Clinical Candidate IDH305, a Brain Penetrant Mutant IDH1 Inhibitor.
ACS Med Chem Lett, 8, 2017
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6B2P
 | | Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis | | Descriptor: | 5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide, Serine/threonine-protein kinase PknB | | Authors: | Zuccola, H.J. | | Deposit date: | 2017-09-20 | | Release date: | 2018-02-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Mtb PKNA/PKNB Dual Inhibition Provides Selectivity Advantages for Inhibitor Design To Minimize Host Kinase Interactions.
ACS Med Chem Lett, 8, 2017
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6B38
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6BDR
 | | Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000206 (Compound 9f) Complex | | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase oxamniquine resistance protein, [4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol | | Authors: | Taylor, A.B. | | Deposit date: | 2017-10-24 | | Release date: | 2018-10-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Design, Synthesis, and Characterization of Novel Small Molecules as Broad Range Antischistosomal Agents.
ACS Med Chem Lett, 9, 2018
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6BDS
 | | Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000204 (Compound 11f) Complex | | Descriptor: | (2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol, ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase oxamniquine resistance protein | | Authors: | Taylor, A.B. | | Deposit date: | 2017-10-24 | | Release date: | 2018-10-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Design, Synthesis, and Characterization of Novel Small Molecules as Broad Range Antischistosomal Agents.
ACS Med Chem Lett, 9, 2018
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7KLK
 | | Human Arginase1 Complexed with Inhibitor Compound 3a | | Descriptor: | 1,2-ETHANEDIOL, 3-[(2~{S},3~{R})-2-carboxypiperidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, ... | | Authors: | Palte, R.L. | | Deposit date: | 2020-10-30 | | Release date: | 2021-09-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Structure-Based Discovery of Proline-Derived Arginase Inhibitors with Improved Oral Bioavailability for Immuno-Oncology.
Acs Med.Chem.Lett., 12, 2021
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7AEN
 | | Galectin-8 N-terminal carbohydrate recognition domain in complex with methyl 3-O-((7-carboxy)quinolin-2-yl)-methoxy)-beta-D-galactopyranoside | | Descriptor: | CHLORIDE ION, GLYCEROL, Isoform 2 of Galectin-8, ... | | Authors: | Hassan, M, Klavern, V.S, Hakansson, M, Anderluh, M, Tomasic, T, Jakopin, Z, Nilsson, J.U, Kovacic, R, Walse, B, Diehl, C. | | Deposit date: | 2020-09-17 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Guided Design of d-Galactal Derivatives with High Affinity and Selectivity for the Galectin-8 N-Terminal Domain
Acs Med.Chem.Lett., 12, 2021
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6AUD
 | | PI3K-gamma K802T in complex with Cpd 8 10-((1-(tert-butyl)piperidin-4-yl)sulfinyl)-2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine | | Descriptor: | 10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Murray, J.M, Ultsch, M. | | Deposit date: | 2017-08-31 | | Release date: | 2017-11-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.015 Å) | | Cite: | Design of Selective Benzoxazepin PI3K delta Inhibitors Through Control of Dihedral Angles.
ACS Med Chem Lett, 8, 2017
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6LXY
 | | IRAK4 in complex with inhibitor | | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide, SULFATE ION | | Authors: | Ghosh, K, Bose, S. | | Deposit date: | 2020-02-12 | | Release date: | 2020-11-25 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Optimization of Nicotinamides as Potent and Selective IRAK4 Inhibitors with Efficacy in a Murine Model of Psoriasis.
Acs Med.Chem.Lett., 11, 2020
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6MFE
 | | Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000773 (Compound 11g) Complex | | Descriptor: | (2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol, ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase oxamniquine resistance protein | | Authors: | Taylor, A.B. | | Deposit date: | 2018-09-10 | | Release date: | 2018-10-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.444 Å) | | Cite: | Design, Synthesis, and Characterization of Novel Small Molecules as Broad Range Antischistosomal Agents.
ACS Med Chem Lett, 9, 2018
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6AYD
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6B5A
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6B4D
 | | Crystal structure of human carbonic anhydrase II in complex with a heteroaryl-pyrazole carboxylic acid derivative. | | Descriptor: | 3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Lomelino, C.L, Mahon, B.P, McKenna, R. | | Deposit date: | 2017-09-26 | | Release date: | 2018-02-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.196 Å) | | Cite: | Exploring Heteroaryl-pyrazole Carboxylic Acids as Human Carbonic Anhydrase XII Inhibitors.
ACS Med Chem Lett, 8, 2017
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6B1K
 | | Macrophage Migration Inhibitory Factor in Complex with a Naphthyridinone Inhibitor (3a) | | Descriptor: | 2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one, GLYCEROL, Macrophage migration inhibitory factor, ... | | Authors: | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | | Deposit date: | 2017-09-18 | | Release date: | 2018-01-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor.
ACS Med Chem Lett, 8, 2017
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6BDQ
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6B59
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6BSM
 | | BMP1 complexed with a reverse hydroxamate - compound 4 | | Descriptor: | Bone morphogenetic protein 1, N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide, ZINC ION | | Authors: | Gampe, R, Shewchuk, L. | | Deposit date: | 2017-12-04 | | Release date: | 2018-08-08 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
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6BTO
 | | BMP1 complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid | | Descriptor: | (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid, 1,2-ETHANEDIOL, Bone morphogenetic protein 1, ... | | Authors: | Gampe, R, Shewchuk, L. | | Deposit date: | 2017-12-07 | | Release date: | 2018-08-08 | | Last modified: | 2019-04-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
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6N3O
 | | Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents | | Descriptor: | N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide, eIF-2-alpha kinase GCN2 | | Authors: | Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R. | | Deposit date: | 2018-11-15 | | Release date: | 2019-10-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode.
Acs Med.Chem.Lett., 10, 2019
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