Author results

4EC0
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CRYSTAL STRUCTURE OF HH-PGDS WITH WATER DISPLACING INHIBITOR
Descriptor:Hematopoietic prostaglandin D synthase, GLUTATHIONE, MAGNESIUM ION, ...
Authors:Day, J.E., Thorarensen, A., Trujillo, J.I.
Deposit date:2012-03-26
Release date:2012-05-16
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
4EDY
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CRYSTAL STRUCTURE OF HH-PGDS WITH WATER DISPLACING INHIBITOR
Descriptor:Hematopoietic prostaglandin D synthase, MAGNESIUM ION, GLUTATHIONE, ...
Authors:Day, J.E., Thorarensen, A., Trujillo, J.I., Kiefer, J.R.
Deposit date:2012-03-27
Release date:2012-10-03
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
4EDZ
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CRYSTAL STRUCTURE OF HH-PGDS WITH WATER DISPLACING INHIBITOR
Descriptor:Hematopoietic prostaglandin D synthase, GLUTATHIONE, 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, ...
Authors:Day, J.E., Thorarensen, A., Trujillo, J.I.
Deposit date:2012-03-27
Release date:2012-05-16
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
4EE0
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CRYSTAL STRUCTURE OF HH-PGDS WITH WATER DISPLACING INHIBITOR
Descriptor:Hematopoietic prostaglandin D synthase, MAGNESIUM ION, 4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, ...
Authors:Day, J.E., Thorarensen, A., Trujillo, J.I.
Deposit date:2012-03-28
Release date:2012-07-18
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
2XR9
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CRYSTAL STRUCTURE OF AUTOTAXIN (ENPP2)
Descriptor:ECTONUCLEOTIDE PYROPHOSPHATASE/PHOSPHODIESTERASE FAMILY MEMBER 2, N-ACETYL-D-GLUCOSAMINE, BETA-D-MANNOSE, ...
Authors:Kamtekar, S., Hausmann, J., Day, J.E., Christodoulou, E., Perrakis, A.
Deposit date:2010-09-13
Release date:2011-01-19
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural basis of substrate discrimination and integrin binding by autotaxin.
Nat. Struct. Mol. Biol., 18, 2011
4DD8
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ADAM-8 METALLOPROTEINASE DOMAIN WITH BOUND BATIMASTAT
Descriptor:Disintegrin and metalloproteinase domain-containing protein 8, 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE, CALCIUM ION, ...
Authors:Hall, T., Shieh, H.S., Day, J.E., Caspers, N., Chrencik, J.E., Williams, J.M., Pegg, L.E., Pauley, A.M., Moon, A.F., Krahn, J.M., Fischer, D.H., Kiefer, J.R., Tomasselli, A.G., Zack, M.D.
Deposit date:2012-01-18
Release date:2012-06-06
Last modified:2012-06-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure of human ADAM-8 catalytic domain complexed with batimastat.
Acta Crystallogr.,Sect.F, 68, 2012
3EZR
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CDK-2 WITH INDAZOLE INHIBITOR 17 BOUND AT ITS ACTIVE SITE
Descriptor:Cell division protein kinase 2, 3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline
Authors:Kiefer, J.R., Day, J.E., Caspers, N.L., Mathis, K.J., Kretzmer, K.K., Weinberg, R.A., Reitz, B.A., Stegeman, R.A., Trujillo, J.I., Huang, W., Thorarensen, A., Xing, L., Wrightstone, A., Christine, L., Compton, R., Li, X.
Deposit date:2008-10-23
Release date:2009-02-03
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor
Bioorg.Med.Chem.Lett., 19, 2009
3EZV
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CDK-2 WITH INDAZOLE INHIBITOR 9 BOUND AT ITS ACTIVE SITE
Descriptor:Cell division protein kinase 2, 4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline
Authors:Kiefer, J.R., Day, J.E., Caspers, N.L., Mathis, K.J., Kretzmer, K.K., Weinberg, R.A., Reitz, B.A., Stegeman, R.A., Trujillo, J.I., Huang, W., Thorarensen, A., Xing, L., Wrightstone, A., Christine, L., Compton, R., Li, X.
Deposit date:2008-10-23
Release date:2009-02-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor
Bioorg.Med.Chem.Lett., 19, 2009
3F5X
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CDK-2-CYCLIN COMPLEX WITH INDAZOLE INHIBITOR 9 BOUND AT ITS ACTIVE SITE
Descriptor:Cell division protein kinase 2, Cyclin-A2, GLYCEROL, ...
Authors:Kiefer, J.R., Day, J.E., Caspers, N.L., Mathis, K.J., Kretzmer, K.K., Weinberg, R.A., Reitz, B.A., Stegeman, R.A., Trujillo, J.I., Huang, W., Thorarensen, A., Xing, L., Wrightstone, A., Christine, L., Compton, R., Li, X.
Deposit date:2008-11-04
Release date:2009-02-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor.
Bioorg.Med.Chem.Lett., 19, 2009
2XX2
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MACROLACTONE INHIBITOR BOUND TO HSP90 N-TERM
Descriptor:ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2-BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE, GLYCEROL
Authors:Moody, C.J., Prodromou, C., Pearl, L.H., Roe, S.M.
Deposit date:2010-11-08
Release date:2011-11-16
Last modified:2011-12-28
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies.
Acs Chem.Biol., 6, 2011
2XX4
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MACROLACTONE INHIBITOR BOUND TO HSP90 N-TERM
Descriptor:ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, (E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE-10-CARBOXYLATE
Authors:Moody, C.J., Prodromou, C., Pearl, L.H., Roe, S.M.
Deposit date:2010-11-08
Release date:2011-11-16
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (2.199 Å)
Cite:Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies.
Acs Chem.Biol., 6, 2011
2XX5
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MACROLACTONE INHIBITOR BOUND TO HSP90 N-TERM
Descriptor:ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, (5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDRO-2-BENZAZACYCLOTETRADECINE-10-CARBOXAMIDE, GLYCEROL
Authors:Moody, C.J., Prodromou, C., Pearl, L.H., Roe, S.M.
Deposit date:2010-11-08
Release date:2011-11-16
Last modified:2011-12-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies.
Acs Chem.Biol., 6, 2011
5BVK
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FRAGMENT-BASED DISCOVERY OF POTENT AND SELECTIVE DDR1/2 INHIBITORS
Descriptor:Epithelial discoidin domain-containing receptor 1, IODIDE ION, 1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea
Authors:Murray, C., Berdini, V., Buck, I., Carr, M., Cleasby, A., Coyle, J., Curry, J., Day, J., Hearn, K., Iqbal, A., Lee, L., Martins, V., Mortenson, P., Munck, J., Page, L., Patel, S., Roomans, S., Kirsten, T., Saxty, G.
Deposit date:2015-06-05
Release date:2015-08-05
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5BVN
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FRAGMENT-BASED DISCOVERY OF POTENT AND SELECTIVE DDR1/2 INHIBITORS
Descriptor:Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
Authors:Murray, C., Berdini, V., Buck, I., Carr, M., Cleasby, A., Coyle, J., Curry, J., Day, J., Hearn, K., Iqbal, A., Lee, L., Martins, V., Mortenson, P., Munck, J., Page, L., Patel, S., Roomans, S., Kirsten, T., Saxty, G.
Deposit date:2015-06-05
Release date:2015-08-12
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5BVO
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FRAGMENT-BASED DISCOVERY OF POTENT AND SELECTIVE DDR1/2 INHIBITORS
Descriptor:Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide
Authors:Murray, C., Berdini, V., Buck, I., Carr, M., Cleasby, A., Coyle, J., Curry, J., Day, J., Hearn, K., Iqbal, A., Lee, L., Martins, V., Mortenson, P., Munck, J., Page, L., Patel, S., Roomans, S., Kirsten, T., Saxty, G.
Deposit date:2015-06-05
Release date:2015-08-05
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5BVW
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FRAGMENT-BASED DISCOVERY OF POTENT AND SELECTIVE DDR1/2 INHIBITORS
Descriptor:Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE
Authors:Murray, C., Berdini, V., Buck, I., Carr, M., Cleasby, A., Coyle, J., Curry, J., Day, J., Hearn, K., Iqbal, A., Lee, L., Martins, V., Mortenson, P., Munck, J., Page, L., Patel, S., Roomans, S., Kirsten, T., Saxty, G.
Deposit date:2015-06-05
Release date:2015-08-05
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5C0K
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FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 3
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, 1,2-ETHANEDIOL, ...
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-12
Release date:2015-08-12
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C0L
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FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 2
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, 4-(4-bromo-1H-pyrazol-1-yl)piperidinium
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-12
Release date:2015-08-12
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C3H
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FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 1
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-17
Release date:2015-08-12
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C3K
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FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 4
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-17
Release date:2015-08-12
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C7A
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FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 7
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-24
Release date:2015-08-12
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C7B
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FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 5
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-24
Release date:2015-08-12
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C7C
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FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 18
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-24
Release date:2015-08-12
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C7D
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FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 17
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, (2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-24
Release date:2015-08-12
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C83
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FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 21
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-25
Release date:2015-08-12
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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