8SF8
 
 | | Structure of bovine PKA bound to (R)-N-(4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl)-2-amino-4-methylpentanamide | | Descriptor: | N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-D-leucinamide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Coker, J.A, Arya, T, Goins, C.M, Maw, J.J, Macdonald, J.D, Stauffer, S.R. | | Deposit date: | 2023-04-10 | | Release date: | 2024-02-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and Characterization of Selective, First-in-Class Inhibitors of Citron Kinase.
J.Med.Chem., 67, 2024
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3V3M
 | | Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease in Complex with N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide inhibitor. | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide | | Authors: | Jacobs, J, Grum-Tokars, V, Zhou, Y, Turlington, M, Saldanha, S.A, Chase, P, Eggler, A, Dawson, E.S, Baez-Santos, Y.M, Tomar, S, Mielech, A.M, Baker, S.C, Lindsley, C.W, Hodder, P, Mesecar, A, Stauffer, S.R. | | Deposit date: | 2011-12-13 | | Release date: | 2013-01-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery, Synthesis, And Structure-Based Optimization of a Series of N-(tert-Butyl)-2-(N-arylamido)-2-(pyridin-3-yl) Acetamides (ML188) as Potent Noncovalent Small Molecule Inhibitors of the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease.
J.Med.Chem., 56, 2013
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7TEK
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7TEL
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7LMI
 | | SARS-CoV-1 3CLPro in complex with N-(4-(1H-pyrazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide | | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, GLYCEROL | | Authors: | Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R. | | Deposit date: | 2021-02-05 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.707 Å) | | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
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7LMD
 | | SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide | | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase | | Authors: | Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R. | | Deposit date: | 2021-02-05 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
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7LME
 | | SARS-CoV-2 3CLPro in complex with N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclopropanecarboxamide | | Descriptor: | 3C-like proteinase, ~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide | | Authors: | Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R. | | Deposit date: | 2021-02-05 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
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7LMH
 | | SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(4-(pyridin-3-yl)phenyl)-N-(thiophen-3-ylmethyl)acetamide | | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, GLYCEROL | | Authors: | Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R. | | Deposit date: | 2021-02-05 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
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7LMJ
 | | SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-(4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl)acetamide | | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R. | | Deposit date: | 2021-02-05 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.686 Å) | | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
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7LMF
 | | SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide | | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase | | Authors: | Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R. | | Deposit date: | 2021-02-05 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
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7LMG
 | | SARS-CoV-1 3CLPro in complex with N-(4-(1H-imidazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide | | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R. | | Deposit date: | 2021-02-05 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
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4OG8
 | | Human menin with bound inhibitor MIV-6R | | Descriptor: | 2-PHOSPHOGLYCOLIC ACID, 4-(3-{4-[(R)-amino(cyclopentyl)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | | Deposit date: | 2014-01-15 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction.
J.Med.Chem., 57, 2014
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4OG4
 | | Human menin with bound inhibitor MIV-3S | | Descriptor: | 4-(3-{4-[(S)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | | Deposit date: | 2014-01-15 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction.
J.Med.Chem., 57, 2014
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4OG3
 | | Human menin with bound inhibitor MIV-3R | | Descriptor: | 4-(3-{4-[(R)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | | Deposit date: | 2014-01-15 | | Release date: | 2014-03-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction.
J.Med.Chem., 57, 2014
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4OG6
 | | Human menin with bound inhibitor MIV-4 | | Descriptor: | 4-(3-{4-[(R)-cyclopentyl(3-fluorophenyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | | Deposit date: | 2014-01-15 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction.
J.Med.Chem., 57, 2014
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4OG5
 | | Human menin with bound inhibitor MIV-5 | | Descriptor: | 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | | Deposit date: | 2014-01-15 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction.
J.Med.Chem., 57, 2014
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4OG7
 | | Human menin with bound inhibitor MIV-7 | | Descriptor: | 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | | Deposit date: | 2014-01-15 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction.
J.Med.Chem., 57, 2014
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2OAH
 | | Crystal Structure of Human Beta Secretase Complexed with inhibitor | | Descriptor: | Beta-secretase 1, N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSULFONYL)AMINO]ISONICOTINAMIDE | | Authors: | Munshi, S. | | Deposit date: | 2006-12-15 | | Release date: | 2007-08-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and SAR of isonicotinamide BACE-1 inhibitors that bind beta-secretase in a N-terminal 10s-loop down conformation.
Bioorg.Med.Chem.Lett., 17, 2007
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5J75
 | | Fluorogen Activating Protein AM2.2 in complex with ML342 | | Descriptor: | N,4-dimethyl-N-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}benzene-1-sulfonamide, PHOSPHATE ION, scFv AM2.2 | | Authors: | Stanfield, R.L, Wilson, I.A, Wu, Y. | | Deposit date: | 2016-04-05 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Small-Molecule Nonfluorescent Inhibitors of Fluorogen-Fluorogen Activating Protein Binding Pair.
J Biomol Screen, 21, 2016
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5J74
 | | Fluorogen activating protein AM2.2 in complex with TO1-2p | | Descriptor: | 1-(17-amino-5,8-dioxo-12,15-dioxa-4,9-diazaheptadecan-1-yl)-4-{[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium, PHOSPHATE ION, scFv AM2.2 | | Authors: | Stanfield, R.L, Wilson, I.A, Wu, Y. | | Deposit date: | 2016-04-05 | | Release date: | 2016-05-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Small-Molecule Nonfluorescent Inhibitors of Fluorogen-Fluorogen Activating Protein Binding Pair.
J Biomol Screen, 21, 2016
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4YO9
 | | HKU4 3CLpro unbound structure | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3C-like proteinase, ACETATE ION, ... | | Authors: | St John, S.E, Mesecar, A. | | Deposit date: | 2015-03-11 | | Release date: | 2015-08-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4-The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS).
Bioorg.Med.Chem., 23, 2015
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4YOJ
 | | HKU4 3CLpro bound to non-covalent inhibitor 2A | | Descriptor: | 3C-like proteinase, ACETATE ION, FORMIC ACID, ... | | Authors: | St John, S.E, Mesecar, A. | | Deposit date: | 2015-03-11 | | Release date: | 2015-08-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4-The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS).
Bioorg.Med.Chem., 23, 2015
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4YOI
 | | Structure of HKU4 3CLpro bound to non-covalent inhibitor 1A | | Descriptor: | 3C-like proteinase, ACETATE ION, FORMIC ACID, ... | | Authors: | St John, S.E, Mesecar, A. | | Deposit date: | 2015-03-11 | | Release date: | 2015-08-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4-The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS).
Bioorg.Med.Chem., 23, 2015
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4ZPE
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4ZPG
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