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1SC3
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BU of 1sc3 by Molmil
Crystal structure of the human caspase-1 C285A mutant in complex with malonate
分子名称: Interleukin-1 beta convertase, MALONATE ION
著者Romanowski, M.J, Scheer, J.M, O'Brien, T, McDowell, R.S.
登録日2004-02-11
公開日2004-08-10
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structures of a ligand-free and malonate-bound human caspase-1: implications for the mechanism of substrate binding.
Structure, 12, 2004
1SHJ
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BU of 1shj by Molmil
Caspase-7 in complex with DICA allosteric inhibitor
分子名称: 2-(2,4-DICHLORO-PHENOXY)-N-(2-MERCAPTO-ETHYL)-ACETAMIDE, Caspase-7, SULFATE ION
著者Hardy, J.A, Lam, J, Nguyen, J.T, O'Brien, T, Wells, J.A.
登録日2004-02-25
公開日2004-08-17
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery of an allosteric site in the caspases
Proc.Natl.Acad.Sci.USA, 101, 2004
4ZVV
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BU of 4zvv by Molmil
Lactate dehydrogenase A in complex with a trisubstituted piperidine-2,4-dione inhibitor GNE-140
分子名称: (2~{R})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Li, Y, Chen, Z, Eigenbrot, C.
登録日2015-05-18
公開日2016-05-18
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Metabolic plasticity underpins innate and acquired resistance to LDHA inhibition.
Nat.Chem.Biol., 12, 2016
4O14
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BU of 4o14 by Molmil
Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors
分子名称: 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
著者Oh, A, Coons, M, Brillantes, B, Wang, W.
登録日2013-12-15
公開日2014-10-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.871 Å)
主引用文献Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
4O1C
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BU of 4o1c by Molmil
The crystal structures of a mutant NAMPT H191R
分子名称: 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
著者Oh, A, Coons, M, Brillantes, B, Wang, W.
登録日2013-12-15
公開日2014-10-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.092 Å)
主引用文献Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
4O15
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The crystal structure of a mutant NAMPT (S165F) in complex with GNE-618
分子名称: 1,2-ETHANEDIOL, N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide, Nicotinamide phosphoribosyltransferase, ...
著者Oh, A, Coons, M, Brillantes, B, Wang, W.
登録日2013-12-15
公開日2014-10-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
4WQ6
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BU of 4wq6 by Molmil
The crystal structure of human Nicotinamide phosphoribosyltransferase (NAMPT) in complex with N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide inhibitor (compound 21)
分子名称: 1,2-ETHANEDIOL, N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ...
著者Li, D, Wang, W.
登録日2014-10-21
公開日2015-02-11
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Identification of nicotinamide phosphoribosyltransferase (NAMPT) inhibitors with no evidence of CYP3A4 time-dependent inhibition and improved aqueous solubility.
Bioorg.Med.Chem.Lett., 25, 2015
3D14
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BU of 3d14 by Molmil
Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)-ethyl]- thiazol-2-yl}-3-(3-trifluoromethyl-phenyl)-urea
分子名称: 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea, serine/threonine kinase 6
著者Elling, R.A, Baskaran, S, Allen, D.A, Oslob, J.D, Romanowski, M.J.
登録日2008-05-04
公開日2008-08-26
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of a potent and selective aurora kinase inhibitor.
Bioorg.Med.Chem.Lett., 18, 2008
3D15
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BU of 3d15 by Molmil
Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-(3-chloro-phenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)- ethyl]-thiazol-2-yl}-urea [SNS-314]
分子名称: 1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea, serine/threonine kinase 6
著者Elling, R.A, Bui, M, Allen, D.A, Oslob, J.D, Romanowski, M.J.
登録日2008-05-04
公開日2009-05-12
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of a potent and selective aurora kinase inhibitor.
Bioorg.Med.Chem.Lett., 18, 2008
6OQI
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CDK2 in complex with Cpd14 (5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine)
分子名称: 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 2
著者Murray, J.M.
登録日2019-04-26
公開日2020-07-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
6OQO
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BU of 6oqo by Molmil
CDK6 in complex with Cpd24 N-(5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine
分子名称: Cyclin-dependent kinase 6, N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
著者Murray, J.M, Boenig, G.D.L.
登録日2019-04-26
公開日2020-07-29
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.977 Å)
主引用文献Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
6OQL
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BU of 6oql by Molmil
CDK6 in complex with Cpd13 (R)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine
分子名称: 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 6
著者Murray, J.M.
登録日2019-04-26
公開日2020-07-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.707 Å)
主引用文献Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
5IME
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BU of 5ime by Molmil
Crystal structure of P21-activated kinase 1 (PAK1) in complex with compound 9
分子名称: 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase PAK 1
著者Li, D, Wang, W.
登録日2016-03-06
公開日2016-05-25
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.217 Å)
主引用文献Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window.
J.Med.Chem., 59, 2016
1NMS
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BU of 1nms by Molmil
Caspase-3 tethered to irreversible inhibitor
分子名称: 5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID, Caspase-3
著者Erlanson, D.A, Lam, J, Wiesmann, C, Luong, T.N, Simmons, R.L, DeLano, W.L, Choong, I.C, Flanagan, W.M, Lee, D, O'Brian, T.
登録日2003-01-10
公開日2003-03-11
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献In situ assembly of enzyme inhibitors using extended tethering.
Nat.Biotechnol., 21, 2003
1NME
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BU of 1nme by Molmil
Structure of Casp-3 with tethered salicylate
分子名称: 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID, 3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID, Caspase-3
著者Erlanson, D.A, Lam, J, Wiesmann, C, Luong, T.N, Simmons, B, DeLano, W, Choong, I.C, Flanagan, M, Lee, D, O'Brian, T.
登録日2003-01-09
公開日2003-03-11
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献In situ assembly of enzyme inhibitors using extended tethering.
Nat.Biotechnol., 21, 2003
5KIT
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BU of 5kit by Molmil
Crystal Structure of Nicotinamide Phosphoribosyltransferase (Nampt) in Complex with Inhibitors 37
分子名称: 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION, ...
著者Li, D, Wang, W.
登録日2016-06-17
公開日2016-08-31
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Minimizing CYP2C9 Inhibition of Exposed-Pyridine NAMPT (Nicotinamide Phosphoribosyltransferase) Inhibitors.
J.Med.Chem., 59, 2016
1NMQ
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Extendend Tethering: In Situ Assembly of Inhibitors
分子名称: 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-PENTANOIC ACID, Caspase-3
著者Erlanson, D.A, Lam, J, Wiesmann, C, Luong, T.N, Simmons, R.L, DeLano, W, Choong, I.C, Flanagan, M, Lee, D, O'Brian, T.
登録日2003-01-10
公開日2003-03-11
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献In situ assembly of enzyme inhibitors using extended tethering.
Nat.Biotechnol., 21, 2003
5IXS
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Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 9: (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one
分子名称: (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one, 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ...
著者Ultsch, M, Eigenbrot, C.
登録日2016-03-23
公開日2016-09-14
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
Acs Med.Chem.Lett., 7, 2016
5IXY
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Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 31: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one
分子名称: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Chen, Z, Eigenbrot, C.
登録日2016-03-23
公開日2016-09-14
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
Acs Med.Chem.Lett., 7, 2016
5DFP
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BU of 5dfp by Molmil
Crystal structure of PAK1 in complex with an inhibitor compound FRAX1036
分子名称: 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, DIMETHYL SULFOXIDE, Serine/threonine-protein kinase PAK 1
著者Maksimoska, J, Marmorstein, R, Wang, W.
登録日2015-08-27
公開日2016-01-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety.
Acs Med.Chem.Lett., 6, 2015
6BB3
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BU of 6bb3 by Molmil
Lactate Dehydrogenase in complex with inhibitor 3-((2-chlorophenyl)thio)-6-(6-((4-fluorophenyl)amino)pyridin-2-yl)-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
分子名称: (6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Chen, Z, Eigenbrot, C.
登録日2017-10-16
公開日2018-10-24
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
6BB1
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Lactate Dehydrogenase in complex with inhibitor (R)-5-((2-chlorophenyl)thio)-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one
分子名称: (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, L-lactate dehydrogenase A chain, LACTIC ACID, ...
著者Ultsch, M, Eigenbrot, C.
登録日2017-10-16
公開日2018-10-24
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
6BB2
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BU of 6bb2 by Molmil
Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one
分子名称: (2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, L-lactate dehydrogenase A chain, LACTIC ACID, ...
著者Ultsch, M, Eigenbrot, C.
登録日2017-10-16
公開日2018-10-24
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.47 Å)
主引用文献Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
6BAG
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BU of 6bag by Molmil
Lactate Dehydrogenase in complex with inhibitor (R)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one
分子名称: (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ...
著者Ultsch, M, Eigenbrot, C.
登録日2017-10-12
公開日2018-10-17
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
6BB0
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BU of 6bb0 by Molmil
Lactate Dehydrogenase in complex with inhibitor (R)-3-((2-chlorophenyl)thio)-6-(3-((4-fluorophenyl)amino)phenyl)-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
分子名称: (6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ...
著者Ultsch, M, Eigenbrot, C.
登録日2017-10-16
公開日2018-10-24
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published

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