6KZD
 
 | | Crystal structure of TRKc in complex with 3-((6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl)ethynyl)- N-(3-isopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-2- methylbenzamide | | Descriptor: | 3-[2-[6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl]ethynyl]-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-propan-2-yl-phenyl]benzamide, NT-3 growth factor receptor, PHOSPHATE ION | | Authors: | Wang, Y, Zhang, Z.M. | | Deposit date: | 2019-09-23 | | Release date: | 2019-10-09 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.708 Å) | | Cite: | Design, synthesis and biological evaluation of 3-(imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methylbenzamides as potent and selective pan-tropomyosin receptor kinase (TRK) inhibitors.
Eur.J.Med.Chem., 179, 2019
|
|
8WGU
 | | Crystal structure of V30M-TTR in complex with compound 20 | | Descriptor: | Transthyretin, [3,5-bis(iodanyl)-4-oxidanyl-phenyl]-[2-ethyl-4,7-bis(fluoranyl)-1-benzofuran-3-yl]methanone | | Authors: | Yokoyama, T. | | Deposit date: | 2023-09-22 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.508 Å) | | Cite: | Development of Benziodarone Analogues with Enhanced Potency for Selective Binding to Transthyretin in Human Plasma.
J.Med.Chem., 67, 2024
|
|
6L3X
 | | Discovery of novel peptidomimetic boronate ClpP inhibitors with noncanonical enzyme mechanism as potent virulence blockers in vitro and in vivo | | Descriptor: | ATP-dependent Clp protease proteolytic subunit, [(1~{R})-1-[[(2~{S})-2-[[2,5-bis(chloranyl)phenyl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid | | Authors: | Luo, Y.F, Bao, R, Ju, Y, He, L.H. | | Deposit date: | 2019-10-15 | | Release date: | 2020-08-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3054 Å) | | Cite: | Discovery of Novel Peptidomimetic Boronate ClpP Inhibitors with Noncanonical Enzyme Mechanism as Potent Virulence Blockersin Vitroandin Vivo.
J.Med.Chem., 63, 2020
|
|
8UVL
 | | Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site | | Descriptor: | 1,2-ETHANEDIOL, 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | | Authors: | Kiefer, J.R, Wallweber, H.A, Braun, M.-G, Wei, W, Jiang, F, Wang, W, Rudolph, J, Ashkenazi, A. | | Deposit date: | 2023-11-03 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model.
J.Med.Chem., 67, 2024
|
|
6LH7
 | |
6RCY
 | |
6RW2
 | | Bicycle Toxin Conjugate bound to EphA2 | | Descriptor: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, ALA-ARG-ASP-CYS-PRO-LEU-VAL-ASN-PRO-LEU-CYS-LEU-HIS-PRO-GLY-TRP-THR-CYS, Ephrin type-A receptor 2, ... | | Authors: | Brown, D.G, Schroeder, S, Chen, L. | | Deposit date: | 2019-06-03 | | Release date: | 2020-04-08 | | Last modified: | 2020-05-06 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Identification and Optimization of EphA2-Selective Bicycles for the Delivery of Cytotoxic Payloads.
J.Med.Chem., 63, 2020
|
|
6MAP
 | | F9 Pilus Adhesin FmlH Lectin Domain from E. coli UTI89 in Complex with Galactoside 5-nitro-2'-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-carboxylic acid | | Descriptor: | 2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid, Fimbrial adhesin FmlD, GLYCEROL, ... | | Authors: | Klein, R.D, Hultgren, S.J. | | Deposit date: | 2018-08-28 | | Release date: | 2019-09-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Biphenyl Gal and GalNAc FmlH Lectin Antagonists of Uropathogenic E. coli (UPEC): Optimization through Iterative Rational Drug Design.
J.Med.Chem., 62, 2019
|
|
6RA1
 | | Human Cyclophilin D in complex with norbornane fragment derivative | | Descriptor: | 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,7-trien-13-one, 2-[(1~{R},2~{R},6~{S},7~{S})-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]ethanoic acid, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Graedler, U. | | Deposit date: | 2019-04-05 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies.
Bioorg.Med.Chem.Lett., 29, 2019
|
|
6R9X
 | | Human Cyclophilin D in complex with N-cyclopentyl-N'-pyridin-2-ylmethyl-oxalamide | | Descriptor: | Peptidyl-prolyl cis-trans isomerase F, mitochondrial, ~{N}'-cyclopentyl-~{N}-(pyridin-2-ylmethyl)ethanediamide | | Authors: | Graedler, U. | | Deposit date: | 2019-04-04 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies.
Bioorg.Med.Chem.Lett., 29, 2019
|
|
6R8L
 | | Human Cyclophilin D in complex with 1-((1S,9S,10S)-10-Hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ylmethyl)-3- {2-[(R)-2-(2-methylsulfanyl-phenyl)-pyrrolidin-1-yl]-2-oxo-ethyl}-urea | | Descriptor: | 1-[2-[(2~{R})-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-3-[[(1~{S},9~{S},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | | Authors: | Graedler, U. | | Deposit date: | 2019-04-02 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies.
Bioorg.Med.Chem.Lett., 29, 2019
|
|
6R8O
 | | Human Cyclophilin D in complex with 1-(((2R,3S,6R)-3-hydroxy-2,3,4,6-tetrahydro-1H-2,6-methanobenzo[c][1,5]oxazocin-8-yl)methyl)-3-(2-((R)-2-(2-(methylthio)phenyl)pyrrolidin-1-yl)-2-oxoethyl)urea | | Descriptor: | 1-(((2R,3S,6R)-3-hydroxy-2,3,4,6-tetrahydro-1H-2,6-methanobenzo[c][1,5]oxazocin-8-yl)methyl)-3-(2-((R)-2-(2-(methylthio)phenyl)pyrrolidin-1-yl)-2-oxoethyl)urea, PHOSPHATE ION, Peptidyl-prolyl cis-trans isomerase F, ... | | Authors: | Graedler, U. | | Deposit date: | 2019-04-02 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies.
Bioorg.Med.Chem.Lett., 29, 2019
|
|
6R8W
 | | Human Cyclophilin D in complex with 2-(exo-3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-4-yl)-N-((1R,9R,10S)-10-hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)-acetamide | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 2-(exo-3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-4-yl)-N-((1R,9R,10S)-10-hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)-acetamide, HEXAETHYLENE GLYCOL, ... | | Authors: | Graedler, U. | | Deposit date: | 2019-04-02 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies.
Bioorg.Med.Chem.Lett., 29, 2019
|
|
6R9S
 | | Human Cyclophilin D in complex with bicyclic fragment | | Descriptor: | (1~{R},9~{R},10~{S})-4-fluoranyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol, PENTAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase F, ... | | Authors: | Graedler, U. | | Deposit date: | 2019-04-04 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies.
Bioorg.Med.Chem.Lett., 29, 2019
|
|
6R9U
 | | Human Cyclophilin D in complex with fragment | | Descriptor: | 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,7-trien-13-one, Peptidyl-prolyl cis-trans isomerase F, mitochondrial, ... | | Authors: | Graedler, U. | | Deposit date: | 2019-04-04 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies.
Bioorg.Med.Chem.Lett., 29, 2019
|
|
7S15
 | | GLP-1 receptor bound with Pfizer small molecule agonist | | Descriptor: | 2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid, Glucagon-like peptide 1 receptor | | Authors: | Liu, Y, Dias, J.M, Han, S. | | Deposit date: | 2021-09-01 | | Release date: | 2022-06-08 | | Last modified: | 2022-07-06 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | A Small-Molecule Oral Agonist of the Human Glucagon-like Peptide-1 Receptor.
J.Med.Chem., 65, 2022
|
|
4PNC
 | | E. COLI METHIONINE AMINOPEPTIDASE IN COMPLEX WITH INHIBITOR 7-METHOXY-2-METHYLEN-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE | | Descriptor: | (2S)-7-methoxy-2-methyl-3,4-dihydronaphthalen-1(2H)-one, COBALT (II) ION, Methionine aminopeptidase, ... | | Authors: | Scheidig, A.J, Altmeyer, M, Klein, C.D. | | Deposit date: | 2014-05-23 | | Release date: | 2014-07-23 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Beta-aminoketones as prodrugs for selective irreversible inhibitors of type-1 methionine aminopeptidases.
Bioorg.Med.Chem.Lett., 24, 2014
|
|
8TPY
 | |
6DXH
 | | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with 4-(4-tert-butylphenyl)-4-oxobutanoate | | Descriptor: | 4-(4-tert-butylphenyl)-4-oxobutanoic acid, UNKNOWN ATOM OR ION, Ubiquitin carboxyl-terminal hydrolase 5, ... | | Authors: | Harding, R.J, Mann, M.K, Ravichandran, M, Ferreira de Freitas, R, Franzoni, I, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Schapira, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-06-28 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Small Molecule Antagonists of the USP5 Zinc Finger Ubiquitin-Binding Domain.
J.Med.Chem., 62, 2019
|
|
6DXT
 | | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoate | | Descriptor: | 1,2-ETHANEDIOL, 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid, UNKNOWN ATOM OR ION, ... | | Authors: | Mann, M.K, Harding, R.J, Ravichandran, M, Ferreira de Freitas, R, Franzoni, I, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Schapira, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-06-29 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of Small Molecule Antagonists of the USP5 Zinc Finger Ubiquitin-Binding Domain.
J.Med.Chem., 62, 2019
|
|
8IDH
 | | Bromodomain and Extra-terminal Domain (BET) BRD4 | | Descriptor: | 7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine, Bromodomain-containing protein 4 | | Authors: | Cao, D, Zhiyan, D, Xiong, B. | | Deposit date: | 2023-02-13 | | Release date: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Discovery of 1 H -Imidazo[4,5- b ]pyridine Derivatives as Potent and Selective BET Inhibitors for the Management of Neuropathic Pain.
J.Med.Chem., 66, 2023
|
|
4UH1
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with N1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3- yl)-N1,N2-dimethylethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)-N1,N2-dimethylethane-1,2-diamine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2015-03-23 | | Release date: | 2015-07-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 2-Aminopyridines with a Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity.
J.Med.Chem., 58, 2015
|
|
7Z1Y
 | | PARP15 catalytic domain in complex with OUL245 | | Descriptor: | DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15, [1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-02-25 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
|
|
7Z1V
 | | PARP15 catalytic domain in complex with OUL208 | | Descriptor: | 6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-02-25 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
|
|
7Z2O
 | | PARP15 catalytic domain in complex with OUL215 | | Descriptor: | 8-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-02-28 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
|
|
