8ZUL
 
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 8m | | Descriptor: | 2-azanyl-5-[2-[(3~{R})-3-azanylpyrrolidin-1-yl]pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | Authors: | Zhang, Z.M, Zhou, Z.Q. | | Deposit date: | 2024-06-09 | | Release date: | 2024-09-11 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.80026162 Å) | | Cite: | Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 67, 2024
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8ZTX
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 6b | | Descriptor: | 2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-pyridin-4-yl-benzamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | Authors: | Zhang, Z.M, Zhou, Z.Q. | | Deposit date: | 2024-06-07 | | Release date: | 2024-09-11 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.70033228 Å) | | Cite: | Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 67, 2024
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8ZUD
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 8f | | Descriptor: | 2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-(2-morpholin-4-ylpyridin-4-yl)benzamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | Authors: | Zhang, Z.M, Zhou, Z.Q. | | Deposit date: | 2024-06-08 | | Release date: | 2024-09-11 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.50510085 Å) | | Cite: | Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 67, 2024
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9C1R
 | | Crystal structure of mutant cMET D1228N kinase domain in complex with inhibitor compound 13 | | Descriptor: | GLYCEROL, Hepatocyte growth factor receptor, N-(2,5-difluoro-4-{[(1s,3S)-3-(1-methyl-1H-pyrazol-3-yl)cyclobutyl][(8R)-pyrazolo[1,5-a]pyrazin-4-yl]amino}phenyl)-2-(5-fluoropyridin-2-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide | | Authors: | Simpson, H, Wu, W.-I, Mou, T.-C. | | Deposit date: | 2024-05-29 | | Release date: | 2024-08-21 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Discovery of Pyrazolopyrazines as Selective, Potent, and Mutant-Active MET Inhibitors with Intracranial Efficacy.
J.Med.Chem., 67, 2024
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4DZB
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6O5N
 | | Tubulin-RB3_SLD-TTL in complex with compound 10ab | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Kumar, G, Wang, Y, Li, W, White, S.W. | | Deposit date: | 2019-03-04 | | Release date: | 2019-07-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.003 Å) | | Cite: | Structure-Guided Design, Synthesis, and Biological Evaluation of (2-(1H-Indol-3-yl)-1H-imidazol-4-yl)(3,4,5-trimethoxyphenyl) Methanone (ABI-231) Analogues Targeting the Colchicine Binding Site in Tubulin.
J.Med.Chem., 62, 2019
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5LFH
 | | NMR structure of peptide 10 targeting CXCR4 | | Descriptor: | ACE-ARG-ALA-DCY-ARG-PHE-PHE-CYS | | Authors: | Di Maro, S, Trotta, A.M, Brancaccio, D, Di Leva, F.S, La Pietra, V, Ierano, C, Napolitano, M, Portella, L, D'Alterio, C, Siciliano, R.A, Sementa, D, Tomassi, S, Carotenuto, A, Novellino, E, Scala, S, Marinelli, L. | | Deposit date: | 2016-07-01 | | Release date: | 2016-09-07 | | Last modified: | 2016-10-05 | | Method: | SOLUTION NMR | | Cite: | Exploring the N-Terminal Region of C-X-C Motif Chemokine 12 (CXCL12): Identification of Plasma-Stable Cyclic Peptides As Novel, Potent C-X-C Chemokine Receptor Type 4 (CXCR4) Antagonists.
J.Med.Chem., 59, 2016
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9FBY
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9FQI
 | | E3 ligase Cbl-b in complex with a lactam scaffold inhibitor (compound 7) | | Descriptor: | 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.954 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FQJ
 | | E3 ligase Cbl-b in complex with a carbamate scaffold inhibitor (compound 12) | | Descriptor: | 2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.563 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FQH
 | | E3 ligase Cbl-b in complex with a triazolone core inhibitor (compound 1) | | Descriptor: | 8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.786 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FWX
 | | Crystal structure of BRD4 BD1 with MEN1404BS. | | Descriptor: | 3-methyl-~{N}-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine, Bromodomain-containing protein 4 | | Authors: | Bader, G, Kessler, D. | | Deposit date: | 2024-07-01 | | Release date: | 2024-08-07 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Probing Protein-Ligand Methyl-pi Interaction Geometries through Chemical Shift Measurements of Selectively Labeled Methyl Groups.
J.Med.Chem., 67, 2024
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9FXP
 | | Crystal structure of BRD4 BD1 with DI00626383. | | Descriptor: | 4-methoxy-1,2-benzoxazol-3-amine, Bromodomain-containing protein 4 | | Authors: | Bader, G, Reinert, D. | | Deposit date: | 2024-07-02 | | Release date: | 2024-08-07 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Probing Protein-Ligand Methyl-pi Interaction Geometries through Chemical Shift Measurements of Selectively Labeled Methyl Groups.
J.Med.Chem., 67, 2024
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7OKB
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 45 | | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, SULFATE ION, ... | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.58 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OJY
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 6 | | Descriptor: | 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-oxidanyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OKC
 | | Crystal structure of Escherichia coli LpxA in complex with compound 1 | | Descriptor: | 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, SODIUM ION | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OK1
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 3 | | Descriptor: | Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OJ6
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 1 | | Descriptor: | 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide, ACETATE ION, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, ... | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-14 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OKA
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 14 | | Descriptor: | 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-(1~{H}-imidazol-4-ylmethyl)ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, ... | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OJP
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 1 | | Descriptor: | 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, MAGNESIUM ION | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OJQ
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 7 | | Descriptor: | 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OJW
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 93 | | Descriptor: | 2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OK2
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 3 | | Descriptor: | Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, SULFATE ION, ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OKE
 | | Crystal structure of human BCL6 BTB domain in complex with compound 2 | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[(1-methyl-2-oxidanylidene-quinolin-6-yl)amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | | Authors: | Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
J.Med.Chem., 64, 2021
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7OKD
 | | Crystal structure of human BCL6 BTB domain in complex with compound 25 | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein, ... | | Authors: | Gunnell, E.A, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
J.Med.Chem., 64, 2021
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