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8SF8
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BU of 8sf8 by Molmil
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
6JZ0
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BU of 6jz0 by Molmil
Crystal structure of EGFR kinase domain in complex with compound 78
Descriptor: E-4-(dimethylamino)-N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide, Epidermal growth factor receptor
Authors:Peng, Y.H, Wu, J.S, Wu, S.Y.
Deposit date:2019-04-30
Release date:2019-12-04
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:Discovery of a Furanopyrimidine-Based Epidermal Growth Factor Receptor Inhibitor (DBPR112) as a Clinical Candidate for the Treatment of Non-Small Cell Lung Cancer.
J.Med.Chem., 62, 2019
8B56
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BU of 8b56 by Molmil
Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9
Descriptor: (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5, BROMIDE ION, ...
Authors:Straeter, N, Muller, C.E, Claff, T, Sylvester, K, Weisse, R, Gao, S, Song, L, Liu, X, Zhan, P.
Deposit date:2022-09-21
Release date:2023-08-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.823 Å)
Cite:Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives as Covalent SARS-CoV-2 Main Protease Inhibitors.
J.Med.Chem., 65, 2022
6U4X
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BU of 6u4x by Molmil
Crystal structure of Equine Serum Albumin complex with ibuprofen
Descriptor: IBUPROFEN, SULFATE ION, Serum albumin, ...
Authors:Czub, M.P, Handing, K.B, Venkataramany, B.S, Steen, E.H, Shabalin, I.G, Satchell, K.J, Joachimiak, A, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2019-08-26
Release date:2019-09-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Albumin-Based Transport of Nonsteroidal Anti-Inflammatory Drugs in Mammalian Blood Plasma.
J.Med.Chem., 63, 2020
6I8L
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BU of 6i8l by Molmil
Crystal structure of Spindlin1 in complex with the inhibitor TD001851a
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5'-(cyclopropylmethoxy)-6'-[3-(1,3-dihydroisoindol-2-yl)propoxy]spiro[cyclopentane-1,3'-indole]-2'-amine, ...
Authors:Johansson, C, Fagan, V, Brennan, P.E, Sorrell, F.J, Krojer, T, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T.
Deposit date:2018-11-20
Release date:2018-12-05
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function.
J.Med.Chem., 62, 2019
6I8B
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BU of 6i8b by Molmil
Crystal structure of Spindlin1 in complex with the inhibitor VinSpinIn
Descriptor: 2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone, DIMETHYL SULFOXIDE, GLYCINE, ...
Authors:Johansson, C, Fagan, V, Brennan, P.E, Sorrell, F.J, Krojer, T, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T.
Deposit date:2018-11-19
Release date:2018-12-05
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function.
J.Med.Chem., 62, 2019
6U4R
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BU of 6u4r by Molmil
Crystal structure of Equine Serum Albumin complex with ketoprofen
Descriptor: (2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid, SULFATE ION, Serum albumin, ...
Authors:Czub, M.P, Handing, K.B, Shabalin, I.G, Satchell, K.J, Joachimiak, A, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2019-08-26
Release date:2019-09-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Albumin-Based Transport of Nonsteroidal Anti-Inflammatory Drugs in Mammalian Blood Plasma.
J.Med.Chem., 63, 2020
6ITJ
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BU of 6itj by Molmil
Crystal structure of FGFR1 kinase domain in complex with compound 3
Descriptor: 4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~{H}-pyrazolo[3,4-d]pyridazin-7-one, Fibroblast growth factor receptor 1
Authors:Xu, Y, Liu, Q.
Deposit date:2018-11-23
Release date:2019-10-23
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.994 Å)
Cite:Discovery and Development of a Series of Pyrazolo[3,4-d]pyridazinone Compounds as the Novel Covalent Fibroblast Growth Factor Receptor Inhibitors by the Rational Drug Design.
J.Med.Chem., 62, 2019
6U5A
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BU of 6u5a by Molmil
Crystal structure of Equine Serum Albumin complex with 6-MNA
Descriptor: (6-methoxynaphthalen-2-yl)acetic acid, SULFATE ION, Serum albumin, ...
Authors:Czub, M.P, Handing, K.B, Venkataramany, B.S, Cymborowski, M.T, Shabalin, I.G, Satchell, K.J, Joachimiak, A, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2019-08-27
Release date:2019-09-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Albumin-Based Transport of Nonsteroidal Anti-Inflammatory Drugs in Mammalian Blood Plasma.
J.Med.Chem., 63, 2020
7NI3
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BU of 7ni3 by Molmil
CRYSTAL STRUCTURE OF NATIVE HUMAN MYELOPEROXIDASE IN COMPLEX WITH CPD 3
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-sulfanylidene-3-[(2R)-tetrahydro-2-furanylmethyl]-1,2,3,7-tetrahydro-6H-purin-6-one, CALCIUM ION, ...
Authors:Sjogren, T, Inghardt, T.
Deposit date:2021-02-11
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of AZD4831, a Mechanism-Based Irreversible Inhibitor of Myeloperoxidase, As a Potential Treatment for Heart Failure with Preserved Ejection Fraction.
J.Med.Chem., 65, 2022
7NI1
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BU of 7ni1 by Molmil
CRYSTAL STRUCTURE OF NATIVE HUMAN MYELOPEROXIDASE IN COMPLEX WITH CPD 9
Descriptor: (S)-1-(2-(amino(phenyl)methyl)benzyl)-2-thioxo-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Sjogren, T, Inghardt, T.
Deposit date:2021-02-11
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Discovery of AZD4831, a Mechanism-Based Irreversible Inhibitor of Myeloperoxidase, As a Potential Treatment for Heart Failure with Preserved Ejection Fraction.
J.Med.Chem., 65, 2022
5JFD
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BU of 5jfd by Molmil
Thrombin in complex with (S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-D-arginyl)pyrrolidine-2-carboxamide
Descriptor: (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Sandner, A, Heine, A, Klebe, G.
Deposit date:2016-04-19
Release date:2017-05-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
6ZND
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BU of 6znd by Molmil
[1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors
Descriptor: MAGNESIUM ION, ZINC ION, [(3~{S})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone, ...
Authors:Tresadern, G, Leonard, P.M.
Deposit date:2020-07-06
Release date:2020-07-22
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:[1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration.
J.Med.Chem., 63, 2020
6ZQZ
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BU of 6zqz by Molmil
[1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors
Descriptor: 5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine, MAGNESIUM ION, ZINC ION, ...
Authors:Tresadern, G, Leonard, P.M.
Deposit date:2020-07-10
Release date:2020-11-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:[1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration.
J.Med.Chem., 63, 2020
6Q13
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BU of 6q13 by Molmil
CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00420737-09 AT 2.00 A RESOLUTION
Descriptor: 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ...
Authors:Davies, D.R, Dranow, D.M.
Deposit date:2019-08-02
Release date:2020-09-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties.
J.Med.Chem., 63, 2020
6I8Z
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BU of 6i8z by Molmil
Crystal structure of PTK2 in complex with BI-4464.
Descriptor: 3-methoxy-~{N}-(1-methylpiperidin-1-ium-4-yl)-4-[[4-[(3-oxidanylidene-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide, Focal adhesion kinase 1
Authors:Bader, G, Zoephel, A.
Deposit date:2018-11-21
Release date:2019-02-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Highly Selective PTK2 Proteolysis Targeting Chimeras to Probe Focal Adhesion Kinase Scaffolding Functions.
J.Med.Chem., 62, 2019
6RBC
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BU of 6rbc by Molmil
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor KB1157
Descriptor: (2~{S})-2-[[(2~{R})-2-[4-[(4-iodophenyl)carbonylamino]butanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]carbamoylamino]pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Barinka, C, Kutil, Z.
Deposit date:2019-04-10
Release date:2020-05-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Novel beta- and gamma-Amino Acid-Derived Inhibitors of Prostate-Specific Membrane Antigen.
J.Med.Chem., 63, 2020
6U77
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BU of 6u77 by Molmil
yGsy2p in complex with small molecule
Descriptor: 2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol, 6-O-phosphono-alpha-D-glucopyranose, Glycogen [starch] synthase isoform 2
Authors:Tang, B, Hurley, T.D.
Deposit date:2019-08-31
Release date:2020-03-18
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Discovery and Development of Small-Molecule Inhibitors of Glycogen Synthase.
J.Med.Chem., 63, 2020
6IMR
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BU of 6imr by Molmil
Crystal structure of PDE4D complexed with a novel inhibitor
Descriptor: (1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ...
Authors:Zhang, X.L, Su, H.X, Xu, Y.C.
Deposit date:2018-10-23
Release date:2019-10-23
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.503 Å)
Cite:Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
6IMB
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BU of 6imb by Molmil
Crystal structure of PDE4D complexed with a novel inhibitor
Descriptor: 1,2-ETHANEDIOL, 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, MAGNESIUM ION, ...
Authors:Zhang, X, Su, H, Xu, Y.
Deposit date:2018-10-22
Release date:2019-10-23
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.549 Å)
Cite:Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
6IMI
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BU of 6imi by Molmil
Crystal structure of PDE4D complexed with a novel inhibitor
Descriptor: 1,2-ETHANEDIOL, 6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, MAGNESIUM ION, ...
Authors:Zhang, X, Su, H, Xu, Y.
Deposit date:2018-10-23
Release date:2019-10-23
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
6INK
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BU of 6ink by Molmil
Crystal structure of PDE4D complexed with a novel inhibitor
Descriptor: (1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ...
Authors:Zhang, X.L, Su, H.X, Xu, Y.C.
Deposit date:2018-10-25
Release date:2019-10-23
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
6IMD
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BU of 6imd by Molmil
Crystal structure of PDE4D complexed with a novel inhibitor
Descriptor: 1,2-ETHANEDIOL, 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, MAGNESIUM ION, ...
Authors:Zhang, X, Su, H, Xu, Y.
Deposit date:2018-10-22
Release date:2019-10-23
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.499 Å)
Cite:Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
6S1X
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BU of 6s1x by Molmil
X-ray structure of human glutamate carboxypeptidase II (GCPII)-E424M inactive mutant, in complex with a inhibitor KB1160
Descriptor: (2~{S})-2-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Barinka, C, Kutil, Z.
Deposit date:2019-06-19
Release date:2020-05-13
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Novel beta- and gamma-Amino Acid-Derived Inhibitors of Prostate-Specific Membrane Antigen.
J.Med.Chem., 63, 2020
6IND
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BU of 6ind by Molmil
Crystal structure of PDE4D complexed with a novel inhibitor
Descriptor: (1S)-6,7-dimethoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ...
Authors:Zhang, X.L, Su, H.X, Xu, Y.C.
Deposit date:2018-10-24
Release date:2019-10-23
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.872 Å)
Cite:Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019

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數據於2024-07-10公開中

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