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4EO6
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BU of 4eo6 by Molmil
HCV NS5B polymerase inhibitors: Tri-substituted acylhydrazines as tertiary amide bioisosteres
Descriptor: 5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid, RNA-directed RNA polymerase
Authors:Appleby, T.C, Canales, E, Watkins, W.J.
Deposit date:2012-04-13
Release date:2012-06-27
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.791 Å)
Cite:Tri-substituted acylhydrazines as tertiary amide bioisosteres: HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4EO8
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BU of 4eo8 by Molmil
HCV NS5B polymerase inhibitors: Tri-substituted acylhydrazines as tertiary amide bioisosteres
Descriptor: 5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid, RNA-directed RNA polymerase
Authors:Appleby, T.C, Canales, E, Watkins, W.J.
Deposit date:2012-04-13
Release date:2012-06-27
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.798 Å)
Cite:Tri-substituted acylhydrazines as tertiary amide bioisosteres: HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
5TOB
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BU of 5tob by Molmil
Selectivity switch between FAK and Pyk2: Macrocyclization of FAK inhibitors improves Pyk2 potency
Descriptor: N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide, Protein-tyrosine kinase 2-beta
Authors:Newby, Z.E.
Deposit date:2016-10-17
Release date:2017-11-29
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.117 Å)
Cite:Selectivity switch between FAK and Pyk2: Macrocyclization of FAK inhibitors improves Pyk2 potency.
Bioorg. Med. Chem. Lett., 26, 2016
5TO8
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BU of 5to8 by Molmil
Selectivity switch between FAK and Pyk2: Macrocyclization of FAK inhibitors improves Pyk2 potency
Descriptor: 25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,23,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno)pyrido[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicosin-20(6H)-one, Protein-tyrosine kinase 2-beta
Authors:Newby, Z.E.
Deposit date:2016-10-17
Release date:2016-12-21
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.9849 Å)
Cite:Selectivity switch between FAK and Pyk2: Macrocyclization of FAK inhibitors improves Pyk2 potency.
Bioorg. Med. Chem. Lett., 26, 2016
3QIP
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BU of 3qip by Molmil
Structure of HIV-1 reverse transcriptase in complex with an RNase H inhibitor and nevirapine
Descriptor: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, 5,6-dihydroxy-2-[(2-phenyl-1H-indol-3-yl)methyl]pyrimidine-4-carboxylic acid, CHLORIDE ION, ...
Authors:Lansdon, E.B, Kirschberg, T.A.
Deposit date:2011-01-27
Release date:2011-04-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.0926 Å)
Cite:Structural and Binding Analysis of Pyrimidinol Carboxylic Acid and N-Hydroxy Quinazolinedione HIV-1 RNase H Inhibitors.
Antimicrob.Agents Chemother., 55, 2011
3QIO
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BU of 3qio by Molmil
Crystal Structure of HIV-1 RNase H with engineered E. coli loop and N-hydroxy quinazolinedione inhibitor
Descriptor: 3-hydroxy-6-(phenylsulfonyl)quinazoline-2,4(1H,3H)-dione, Gag-Pol polyprotein,Ribonuclease HI,Gag-Pol polyprotein, MANGANESE (II) ION, ...
Authors:Lansdon, E.B, Liu, Q.
Deposit date:2011-01-27
Release date:2011-04-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.4011 Å)
Cite:Structural and Binding Analysis of Pyrimidinol Carboxylic Acid and N-Hydroxy Quinazolinedione HIV-1 RNase H Inhibitors.
Antimicrob.Agents Chemother., 55, 2011
3QIN
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BU of 3qin by Molmil
Crystal Structure of HIV-1 RNase H p15 with engineered E. coli loop and pyrimidinol carboxylic acid inhibitor
Descriptor: 2-(3-bromo-4-methoxybenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid, Fusion protein of HIV-1 RNase H p15 with engineered E. coli loop, MANGANESE (II) ION, ...
Authors:Lansdon, E.B, Kirschberg, T.A.
Deposit date:2011-01-27
Release date:2011-04-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.6967 Å)
Cite:Structural and Binding Analysis of Pyrimidinol Carboxylic Acid and N-Hydroxy Quinazolinedione HIV-1 RNase H Inhibitors.
Antimicrob.Agents Chemother., 55, 2011
3HYF
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BU of 3hyf by Molmil
Crystal structure of HIV-1 RNase H p15 with engineered E. coli loop and active site inhibitor
Descriptor: 2-(3,4-dichlorobenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid, ACETATE ION, GLYCEROL, ...
Authors:Lansdon, E.B, Kirschberg, T.A.
Deposit date:2009-06-22
Release date:2009-10-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:RNase H active site inhibitors of human immunodeficiency virus type 1 reverse transcriptase: design, biochemical activity, and structural information.
J.Med.Chem., 52, 2009
6US2
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BU of 6us2 by Molmil
MTH1 in complex with compound 5
Descriptor: 7,8-dihydro-8-oxoguanine triphosphatase, N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]acetamide
Authors:Newby, Z.E.R, Lansdon, E.B.
Deposit date:2019-10-24
Release date:2020-04-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.80012655 Å)
Cite:Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation.
Acs Med.Chem.Lett., 11, 2020
6US3
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BU of 6us3 by Molmil
MTH1 in complex with compound 4
Descriptor: 7,8-dihydro-8-oxoguanine triphosphatase, N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide
Authors:Newby, Z.E.R, Lansdon, E.B.
Deposit date:2019-10-24
Release date:2020-04-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.47028923 Å)
Cite:Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation.
Acs Med.Chem.Lett., 11, 2020
6US4
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BU of 6us4 by Molmil
MTH1 in complex with compound 32
Descriptor: 5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase
Authors:Newby, Z.E.R, Lansdon, E.B.
Deposit date:2019-10-24
Release date:2020-04-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.95032907 Å)
Cite:Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation.
Acs Med.Chem.Lett., 11, 2020

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