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6UM8
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BU of 6um8 by Molmil
HIV Integrase in complex with Compound-14
分子名称: (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid, DI(HYDROXYETHYL)ETHER, Integrase, ...
著者Khan, J.A, Kish, K.
登録日2019-10-09
公開日2020-03-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Discovery and Optimization of Novel Pyrazolopyrimidines as Potent and Orally Bioavailable Allosteric HIV-1 Integrase Inhibitors.
J.Med.Chem., 63, 2020
7U2U
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BU of 7u2u by Molmil
CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-YL]ACETIC ACID
分子名称: (2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid, Integrase, SULFATE ION
著者Khan, J.A, lewis, H, Kish, K.
登録日2022-02-24
公開日2022-06-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.839 Å)
主引用文献Scaffold modifications to the 4-(4,4-dimethylpiperidinyl) 2,6-dimethylpyridinyl class of HIV-1 allosteric integrase inhibitors.
Bioorg.Med.Chem., 67, 2022
5F95
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BU of 5f95 by Molmil
Crystal structure of GSK3b in complex with Compound 18: 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide
分子名称: 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide, Glycogen synthase kinase-3 beta
著者Lewis, H.A, Kish, K, Luo, G, Dubowchick, G.M.
登録日2015-12-09
公開日2016-02-03
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.525 Å)
主引用文献Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors.
J.Med.Chem., 59, 2016
5F94
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Crystal structure of GSK3b in complex with Compound 15: 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide
分子名称: 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide, Glycogen synthase kinase-3 beta
著者Lewis, H.A, Kish, K, Luo, G, Dubowchick, G.M.
登録日2015-12-09
公開日2016-02-03
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors.
J.Med.Chem., 59, 2016
7T9O
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BU of 7t9o by Molmil
HIV Integrase in complex with Compound-25
分子名称: (2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid, GLYCEROL, Integrase, ...
著者Khan, J.A, Lewis, H, Kish, K.
登録日2021-12-19
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs.
J.Med.Chem., 65, 2022
7T9H
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BU of 7t9h by Molmil
HIV Integrase in complex with Compound-15
分子名称: (2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid, Integrase, MAGNESIUM ION
著者Khan, J.A, Lewis, H, Kish, K.
登録日2021-12-19
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs.
J.Med.Chem., 65, 2022
3HPT
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Crystal structure of human FxA in complex with (S)-2-cyano-1-(2-methylbenzofuran-5-yl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine
分子名称: 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ...
著者Klei, H.E, Ghosh, K, Rushith, A, Kish, K.
登録日2009-06-04
公開日2009-11-17
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Cyanoguanidine-based lactam derivatives as a novel class of orally bioavailable factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3K9X
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BU of 3k9x by Molmil
X-ray crystal structure of human fxa in complex with (S)-N-((2-METHYLBENZOFURAN-5-YLAMINO)(2-OXO-1-(2-OXO-2- (PYRROLIDIN-1-YL)ETHYL)AZEPAN-3- YLAMINO)METHYLENE)NICOTINAMIDE
分子名称: CALCIUM ION, GLYCEROL, N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide, ...
著者Klei, H.E, Kish, K, Ghosh, K, Rushith, A.
登録日2009-10-16
公開日2009-12-15
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Aroylguanidine-based factor Xa inhibitors: the discovery of BMS-344577
Bioorg.Med.Chem.Lett., 19, 2009
4PTC
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BU of 4ptc by Molmil
Structure of a carboxamide compound (3) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-OXO-4H-1LAMBDA~4~,3-THIAZOLE-5-CARBOXAMIDE) to GSK3b
分子名称: 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide, Glycogen synthase kinase-3 beta
著者Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M.
登録日2014-03-10
公開日2015-04-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.711 Å)
主引用文献Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.
Bioorg.Med.Chem.Lett., 25, 2015
4PTE
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BU of 4pte by Molmil
Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) to GSK3b
分子名称: Glycogen synthase kinase-3 beta, N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide
著者Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M.
登録日2014-03-10
公開日2015-04-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.033 Å)
主引用文献Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.
Bioorg.Med.Chem.Lett., 25, 2015
4PTG
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BU of 4ptg by Molmil
Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b
分子名称: 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide, Glycogen synthase kinase-3 beta
著者Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M.
登録日2014-03-10
公開日2015-04-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.361 Å)
主引用文献Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.
Bioorg.Med.Chem.Lett., 25, 2015
5TWN
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BU of 5twn by Molmil
CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA- DEPENDENT RNA POLYMERASE IN COMPLEX WITH 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
分子名称: (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide, NS5B RNA- DEPENDENT RNA POLYMERASE, ...
著者Sheriff, S.
登録日2016-11-14
公開日2017-03-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.04 Å)
主引用文献The discovery of a pan-genotypic, primer grip inhibitor of HCV NS5B polymerase.
Medchemcomm, 8, 2017
5TWM
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BU of 5twm by Molmil
CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS GENOTYPE 2A STRAIN JFH1 L30S NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
分子名称: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide, NS5B RNA-dependent RNA POLYMERASE, ...
著者Sheriff, S.
登録日2016-11-14
公開日2017-03-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献The discovery of a pan-genotypic, primer grip inhibitor of HCV NS5B polymerase.
Medchemcomm, 8, 2017
6OKO
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BU of 6oko by Molmil
Crystal structure of mRIPK3 complexed with N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
分子名称: 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 3
著者Pokross, M.E.
登録日2019-04-14
公開日2019-07-17
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Identification of RIPK3 Type II Inhibitors Using High-Throughput Mechanistic Studies in Hit Triage.
Acs Med.Chem.Lett., 11, 2020
8DJD
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BU of 8djd by Molmil
CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE
分子名称: 2-[(cyclopropanecarbonyl)amino]-N-(5-phenylpyridin-3-yl)pyridine-4-carboxamide, Glycogen synthase kinase-3 beta
著者Lewis, H.A, Muckelbauer, J.K.
登録日2022-06-30
公開日2023-03-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.205 Å)
主引用文献Structure-activity relationship (SAR) studies on substituted N-(pyridin-3-yl)-2-amino-isonicotinamides as highly potent and selective glycogen synthase kinase-3 (GSK-3) inhibitors.
Bioorg.Med.Chem.Lett., 81, 2023
8FF8
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CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 2-[(4-CYANOPHENYL)AMINO]-N-(4-PHENYLPYRIDIN-3-YL)PYRIMIDINE-4-CARBOXAMIDE
分子名称: 2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide, Glycogen synthase kinase-3 beta
著者Muckelbauer, J.K, Lewis, H.A.
登録日2022-12-08
公開日2023-06-07
最終更新日2023-06-14
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Discovery of 2-(Anilino)pyrimidine-4-carboxamides as Highly Potent, Selective, and Orally Active Glycogen Synthase Kinase-3 (GSK-3) Inhibitors.
J.Med.Chem., 66, 2023
7UOQ
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BU of 7uoq by Molmil
CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH (2S)-2-(TERT-BUTOXY)-2-(5-{2-[(2-CHLORO-6-M ETHYLPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL}-4- (4,4-DIMETHYLPIPERIDIN-1-YL)-2-METHYLPYRIDIN-3-YL)ACETIC ACID
分子名称: (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid, Integrase, SULFATE ION
著者Lewis, H.A, Muckelbauer, J.K.
登録日2022-04-13
公開日2022-07-06
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.8867 Å)
主引用文献Discovery and Preclinical Profiling of GSK3839919, a Potent HIV-1 Allosteric Integrase Inhibitor.
Acs Med.Chem.Lett., 13, 2022
6BQK
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CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH TRIPEPTIDIC ACYL SULFONAMIDE INHIBITOR (COMPOUND 18)
分子名称: N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide, NS3 protease, ZINC ION
著者Klei, H.E, Sack, J.S.
登録日2017-11-28
公開日2018-03-21
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Potent Inhibitors of Hepatitis C Virus NS3 Protease: Employment of a Difluoromethyl Group as a Hydrogen-Bond Donor.
ACS Med Chem Lett, 9, 2018
6BQJ
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CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH TRIPEPTIDIC ACYL SULFONAMIDE INHIBITOR (COMPOUND 16)
分子名称: ACETATE ION, CHLORIDE ION, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide, ...
著者Klei, H.E, Sack, J.S.
登録日2017-11-28
公開日2018-03-21
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Potent Inhibitors of Hepatitis C Virus NS3 Protease: Employment of a Difluoromethyl Group as a Hydrogen-Bond Donor.
ACS Med Chem Lett, 9, 2018
6NCJ
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Structure of HIV-1 Integrase with potent 5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives Allosteric Site Inhibitors
分子名称: (2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, 1,2-ETHANEDIOL, Integrase, ...
著者Nolte, R.T.
登録日2018-12-11
公開日2019-01-16
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives as Potent HIV-1-Integrase-Allosteric-Site Inhibitors.
J. Med. Chem., 62, 2019
1XNN
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CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN T877A MUTANT COMPLEX WITH (3A-ALPHA-,4-ALPHA 7-ALPHA-,7A-ALPHA-)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE.
分子名称: Androgen receptor, REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE
著者Sack, J.
登録日2004-10-05
公開日2005-10-11
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure based approach to the design of bicyclic-1H-isoindole-1,3(2H)-dione based androgen receptor antagonists.
Bioorg.Med.Chem.Lett., 15, 2005
2ICA
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BU of 2ica by Molmil
CD11a (LFA1) I-domain complexed with BMS-587101 aka 5-[(5S, 9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro [4.4]non-7-yl]methyl]-3-thiophenecarboxylicacid
分子名称: 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL]-3-THIOPHENECARBOXYLICACID, Integrin alpha-L
著者Sheriff, S, Einspahr, H.
登録日2006-09-12
公開日2006-12-19
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Discovery and Development of 5-[(5S,9R)-9- (4-Cyanophenyl)-3-(3,5-dichlorophenyl)-1- methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non- 7-yl-methyl]-3-thiophenecarboxylic acid (BMS-587101)-A Small Molecule Antagonist Leukocyte Function Associated Antigen-1.
J.Med.Chem., 49, 2006
3L8X
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P38 alpha kinase complexed with a pyrazolo-pyrimidine based inhibitor
分子名称: Mitogen-activated protein kinase 14, N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
著者Sack, J.S.
登録日2010-01-04
公開日2010-03-02
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Pyrazolo-Pyrimidines: A Novel Heterocyclic Scaffold for Potent and Selective P38 Alpha Inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
5PZN
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CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 5-[3-(TERT-BUTYLCARBAMOYL)PHENYL]-2-(4-FLUOROPHENYL)-N-METHYL-1-BENZOFURAN-3-CARBOXAMIDE
分子名称: (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide, GLYCEROL, ...
著者Sheriff, S.
登録日2017-02-27
公開日2017-05-10
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies.
J. Med. Chem., 60, 2017
5PZM
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CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 3-[2-(4-FLUOROPHENYL)-3-(METHYLCARBAMOYL)-1-BENZOFURAN-5-YL]BENZOIC ACID
分子名称: (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid, GLYCEROL, ...
著者Sheriff, S.
登録日2017-02-27
公開日2017-05-10
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.54 Å)
主引用文献Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies.
J. Med. Chem., 60, 2017

 

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