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2MTO
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Non-reducible analogues of alpha-conotoxin RgIA: [2,8]-cis dicarba RgIA
分子名称: Alpha-conotoxin RgIA
著者Chhabra, S, Robinson, S, Norton, R.
登録日2014-08-26
公開日2014-11-26
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Dicarba Analogues of alpha-Conotoxin RgIA. Structure, Stability, and Activity at Potential Pain Targets.
J.Med.Chem., 57, 2014
2YEM
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BU of 2yem by Molmil
Crystal Structure of the Second Bromodomain of Human Brd4 with the inhibitor GW841819X
分子名称: BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE, BROMODOMAIN-CONTAINING PROTEIN 4
著者Chung, C.W.
登録日2011-03-25
公開日2011-06-15
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery and Characterization of Small Molecule Inhibitors of the Bet Family Bromodomains.
J.Med.Chem., 54, 2011
2VCX
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BU of 2vcx by Molmil
Complex structure of prostaglandin D2 synthase at 2.1A.
分子名称: GLUTATHIONE, GLUTATHIONE-REQUIRING PROSTAGLANDIN D SYNTHASE, MAGNESIUM ION, ...
著者Hohwy, M, Spadola, L, Lundquist, B, von Wachenfeldt, K, Persdotter, S, Hawtin, P, Dahmen, J, Groth-Clausen, I, Folmer, R.H.A, Edman, K.
登録日2007-09-27
公開日2008-04-15
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Novel Prostaglandin D Synthase Inhibitors Generated by Fragment-Based Drug Design.
J.Med.Chem., 51, 2008
3D2T
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BU of 3d2t by Molmil
Human transthyretin (ttr) complexed with diflunisal
分子名称: 5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID, Transthyretin
著者Palaninathan, S.K, Kelly, J.W, Sacchettini, J.C.
登録日2008-05-08
公開日2008-05-20
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Diflunisal analogues stabilize the native state of transthyretin. Potent inhibition of amyloidogenesis.
J.Med.Chem., 47, 2004
3PRZ
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BU of 3prz by Molmil
Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors.
分子名称: 4-amino-2-methyl-N-(1H-pyrazol-3-yl)quinazoline-8-carboxamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Knighton, D.R, Greasley, S.E, Rodgers, C.M.-L.
登録日2010-11-30
公開日2011-02-09
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3Q3K
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BU of 3q3k by Molmil
Factor Xa in complex with a phenylenediamine derivative
分子名称: Activated factor Xa heavy chain, CALCIUM ION, Factor X light chain, ...
著者Suzuki, M, Imai, E.
登録日2010-12-22
公開日2011-12-28
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design, synthesis and SAR of novel ethylenediamine and phenylenediamine derivatives as factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
2YNI
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BU of 2yni by Molmil
HIV-1 Reverse Transcriptase in complex with inhibitor GSK952
分子名称: 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxamide, D(-)-TARTARIC ACID, MAGNESIUM ION, ...
著者Chong, P, Sebahar, P, Youngman, M, Garrido, D, Zhang, H, Stewart, E.L, Nolte, R.T, Wang, L, Ferris, R.G, Edelstein, M, Weaver, K, Mathis, A, Peat, A.
登録日2012-10-15
公開日2013-01-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献Rational Design of Potent Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase.
J.Med.Chem., 55, 2012
2YNH
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HIV-1 Reverse Transcriptase in complex with inhibitor GSK500
分子名称: 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-2-(hydroxymethyl)-1H-imidazole-5-carboxamide, D(-)-TARTARIC ACID, P51 RT, ...
著者Chong, P, Sebahar, P, Youngman, M, Garrido, D, Zhang, H, Stewart, E.L, Nolte, R.T, Wang, L, Ferris, R.G, Edelstein, M, Weaver, K, Mathis, A, Peat, A.
登録日2012-10-14
公開日2013-01-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Rational Design of Potent Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase.
J.Med.Chem., 55, 2012
2YNG
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HIV-1 Reverse Transcriptase in complex with inhibitor GSK560
分子名称: 2-azanyl-N-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-4-chloranyl-1H-imidazole-5-carboxamide, MAGNESIUM ION, P51 RT, ...
著者Chong, P, Sebahar, P, Youngman, M, Garrido, D, Zhang, H, Stewart, E.L, Nolte, R.T, Wang, L, Ferris, R.G, Edelstein, M, Weaver, K, Mathis, A, Peat, A.
登録日2012-10-14
公開日2013-01-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Rational Design of Potent Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase.
J.Med.Chem., 55, 2012
3CN4
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BU of 3cn4 by Molmil
Human transthyretin (TTR) in complex with N-(3,5-Dibromo-4-hydroxyphenyl)benzamide
分子名称: N-(3,5-dibromo-4-hydroxyphenyl)benzamide, Transthyretin
著者Connelly, S, Wilson, I.A.
登録日2008-03-24
公開日2008-10-28
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Toward optimization of the linker substructure common to transthyretin amyloidogenesis inhibitors using biochemical and structural studies.
J.Med.Chem., 51, 2008
3M3Z
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BU of 3m3z by Molmil
Crystal structure of HSC70/BAG1 in complex with small molecule inhibitor
分子名称: 5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein
著者Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S.
登録日2010-03-10
公開日2011-01-26
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
2VCW
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BU of 2vcw by Molmil
Complex structure of prostaglandin D2 synthase at 1.95A.
分子名称: 1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID, GLUTATHIONE, GLUTATHIONE-REQUIRING PROSTAGLANDIN D SYNTHASE
著者Hohwy, M, Spadola, L, Lundquist, B, von Wachenfeldt, K, Persdotter, S, Hawtin, P, Dahmen, J, Groth-Clausen, I, Folmer, R.H.A, Edman, K.
登録日2007-09-27
公開日2008-04-15
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Novel Prostaglandin D Synthase Inhibitors Generated by Fragment-Based Drug Design.
J.Med.Chem., 51, 2008
2VD1
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BU of 2vd1 by Molmil
Complex structure of prostaglandin D2 synthase at 2.25A.
分子名称: 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid, GLUTATHIONE, GLUTATHIONE-REQUIRING PROSTAGLANDIN D SYNTHASE, ...
著者Hohwy, M, Spadola, L, Lundquist, B, von Wachenfeldt, K, Persdotter, S, Hawtin, P, Dahmen, J, Groth-Clausen, I, Folmer, R.H.A, Edman, K.
登録日2007-09-28
公開日2008-04-15
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Novel Prostaglandin D Synthase Inhibitors Generated by Fragment-Based Drug Design.
J.Med.Chem., 51, 2008
3CN2
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Human transthyretin (TTR) in complex with 3,5-Dibromo-4-hydroxybiphenyl
分子名称: 3,5-dibromobiphenyl-4-ol, Transthyretin
著者Connelly, S, Wilson, I.A.
登録日2008-03-24
公開日2008-10-28
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Toward optimization of the linker substructure common to transthyretin amyloidogenesis inhibitors using biochemical and structural studies.
J.Med.Chem., 51, 2008
2WI6
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BU of 2wi6 by Molmil
Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone
分子名称: 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE, HEAT SHOCK PROTEIN, HSP90-ALPHA
著者Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M.
登録日2009-05-08
公開日2009-07-28
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
3DZ7
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BU of 3dz7 by Molmil
Human AdoMetDC with 5'-[(carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine
分子名称: 1,4-DIAMINOBUTANE, 2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide, S-adenosylmethionine decarboxylase alpha chain, ...
著者Bale, S, McCloskey, D.E, Pegg, A.E, Secrist III, J.A, Guida, W.C, Ealick, S.E.
登録日2008-07-29
公開日2009-03-10
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献New Insights into the Design of Inhibitors of Human S-Adenosylmethionine Decarboxylase: Studies of Adenine C8 Substitution in Structural Analogues of S-Adenosylmethionine
J.Med.Chem., 52, 2009
2V5Z
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BU of 2v5z by Molmil
Structure of human MAO B in complex with the selective inhibitor safinamide
分子名称: (S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE], Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE
著者Binda, C, Wang, J, Pisani, L, Caccia, C, Carotti, A, Salvati, P, Edmondson, D.E, Mattevi, A.
登録日2007-07-12
公開日2007-10-16
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structures of human monoamine oxidase B complexes with selective noncovalent inhibitors: safinamide and coumarin analogs.
J.Med.Chem., 50, 2007
2VCZ
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BU of 2vcz by Molmil
Complex structure of prostaglandin D2 synthase at 1.95A.
分子名称: 3-(4-nitrophenyl)-1H-pyrazole, GLUTATHIONE, GLUTATHIONE-REQUIRING PROSTAGLANDIN D SYNTHASE
著者Hohwy, M, Spadola, L, Lundquist, B, von Wachenfeldt, K, Persdotter, S, Hawtin, P, Dahmen, J, Groth-Clausen, I, Folmer, R.H.A, Edman, K.
登録日2007-09-28
公開日2008-04-15
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Novel Prostaglandin D Synthase Inhibitors Generated by Fragment-Based Drug Design.
J.Med.Chem., 51, 2008
2YDJ
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BU of 2ydj by Molmil
Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas
分子名称: 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide, PHOSPHATE ION, SERINE/THREONINE-PROTEIN KINASE CHK1
著者Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A.
登録日2011-03-22
公開日2012-01-25
最終更新日2019-04-03
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas.
J.Med.Chem., 55, 2012
7UUH
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BU of 7uuh by Molmil
The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001034732-2 (cis-form)
分子名称: (1P,18Z)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
著者Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W.
登録日2022-04-28
公開日2022-11-02
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.89 Å)
主引用文献Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
2VD0
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BU of 2vd0 by Molmil
Complex structure of prostaglandin D2 synthase at 2.2A.
分子名称: 2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoic acid, GLUTATHIONE, GLUTATHIONE-REQUIRING PROSTAGLANDIN D SYNTHASE, ...
著者Hohwy, M, Spadola, L, Lundquist, B, von Wachenfeldt, K, Persdotter, S, Hawtin, P, Dahmen, J, Groth-Clausen, I, Folmer, R.H.A, Edman, K.
登録日2007-09-28
公開日2008-04-15
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Novel Prostaglandin D Synthase Inhibitors Generated by Fragment-Based Drug Design.
J.Med.Chem., 51, 2008
3DZ6
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BU of 3dz6 by Molmil
Human AdoMetDC with 5'-[(4-aminooxybutyl)methylamino]-5'deoxy-8-ethyladenosine
分子名称: 1,4-DIAMINOBUTANE, 5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine, S-adenosylmethionine decarboxylase alpha chain, ...
著者Bale, S, McCloskey, D.E, Pegg, A.E, Secrist III, J.A, Guida, W.C, Ealick, S.E.
登録日2008-07-29
公開日2009-03-10
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献New Insights into the Design of Inhibitors of Human S-Adenosylmethionine Decarboxylase: Studies of Adenine C8 Substitution in Structural Analogues of S-Adenosylmethionine
J.Med.Chem., 52, 2009
7UMR
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BU of 7umr by Molmil
The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001034732-1 (trans-form)
分子名称: (1P,18Z)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
著者Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W.
登録日2022-04-07
公開日2022-10-12
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
2WI1
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BU of 2wi1 by Molmil
Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone
分子名称: 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION
著者Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M.
登録日2009-05-08
公開日2009-07-28
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI5
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Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone
分子名称: 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M.
登録日2009-05-08
公開日2009-07-28
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009

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