Author results

2LAR
  • Download 2lar
  • View 2lar
Molmil generated image of 2lar
DNA / RNA HYBRID CONTAINING A CENTRAL STEREO SPECIFIC RP BORANO PHOSPHATE LINKAGE
Descriptor:DNA_(5'-D(*AP*TP*GP*GP*TP*BGR*CP*TP*C)-3')_, RNA_(5'-R(*GP*AP*GP*CP*AP*CP*CP*AP*U)-3')_
Authors:Johnson, C.N., Spring, A.M., Shaw, B.R., Germann, M.W.
Deposit date:2011-03-18
Release date:2011-10-12
Method:SOLUTION NMR
Cite:Structural basis of the RNase H1 activity on stereo regular borano phosphonate DNA/RNA hybrids.
Biochemistry, 50, 2011
2LB4
  • Download 2lb4
  • View 2lb4
Molmil generated image of 2lb4
DNA / RNA HYBRID CONTAINING A CENTRAL STEREO SPECIFIC SP BORANO PHOSPHATE LINKAGE
Descriptor:DNA_(5'-D(*AP*TP*GP*GP*TP*BGR*CP*TP*C)-3')_, RNA_(5'-R(*GP*AP*GP*CP*AP*CP*CP*AP*U)-3')_
Authors:Johnson, C.N., Spring, A.M., Shaw, B.R., Germann, M.W.
Deposit date:2011-03-22
Release date:2011-06-29
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Structural Basis of the RNase H1 Activity on Stereo Regular Borano Phosphonate DNA/RNA Hybrids.
Biochemistry, 50, 2011
2LIB
  • Download 2lib
  • View 2lib
Molmil generated image of 2lib
DNA SEQUENCE CONTEXT CONCEALS ALPHA ANOMERIC LESION
Descriptor:DNA (5'-D(*GP*TP*CP*CP*(A3A)P*GP*GP*AP*CP*G)-3'), DNA (5'-D(*CP*GP*TP*CP*CP*TP*GP*GP*AP*C)-3')
Authors:Johnson, C.N., Spring, A.M., Cunningham, R.P., Germann, M.W.
Deposit date:2011-08-27
Release date:2012-08-08
Method:SOLUTION NMR
Cite:DNA sequence context conceals alpha-anomeric lesions.
J.Mol.Biol., 416, 2012
4D2P
  • Download 4d2p
  • View 4d2p
Molmil generated image of 4d2p
STRUCTURE OF MELK IN COMPLEX WITH INHIBITORS
Descriptor:MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, 7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-tetrahydroisoquinolinium
Authors:Johnson, C.N., Berdini, V., Beke, L., Bonnet, P., Brehmer, D., Coyle, J.E., Day, P.J., Frederickson, M., Freyne, E.J.E., Gilissen, R.A.H.J., Hamlett, C.C.F., Howard, S., Meerpoel, L., McMenamin, R., Patel, S., Rees, D.C., Sharff, A., Sommen, F., Wu, T., Linders, J.T.M.
Deposit date:2014-05-12
Release date:2014-10-08
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Acs Med.Chem.Lett., 6, 2015
4D2T
  • Download 4d2t
  • View 4d2t
Molmil generated image of 4d2t
STRUCTURE OF MELK IN COMPLEX WITH INHIBITORS
Descriptor:MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propan-1-aminium
Authors:Johnson, C.N., Berdini, V., Beke, L., Bonnet, P., Brehmer, D., Coyle, J.E., Day, P.J., Frederickson, M., Freyne, E.J.E., Gilissen, R.A.H.J., Hamlett, C.C.F., Howard, S., Meerpoel, L., McMenamin, R., Patel, S., Rees, D.C., Sharff, A., Sommen, F., Wu, T., Linders, J.T.M.
Deposit date:2014-05-13
Release date:2014-10-15
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Acs Med.Chem.Lett., 6, 2015
4D2V
  • Download 4d2v
  • View 4d2v
Molmil generated image of 4d2v
STRUCTURE OF MELK IN COMPLEX WITH INHIBITORS
Descriptor:MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, 7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium
Authors:Johnson, C.N., Berdini, V., Beke, L., Bonnet, P., Brehmer, D., Coyle, J.E., Day, P.J., Frederickson, M., Freyne, E.J.E., Gilissen, R.A.H.J., Hamlett, C.C.F., Howard, S., Meerpoel, L., McMenamin, R., Patel, S., Rees, D.C., Sharff, A., Sommen, F., Wu, T., Linders, J.T.M.
Deposit date:2014-05-13
Release date:2014-10-15
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Acs Med.Chem.Lett., 6, 2015
4D2W
  • Download 4d2w
  • View 4d2w
Molmil generated image of 4d2w
STRUCTURE OF MELK IN COMPLEX WITH INHIBITORS
Descriptor:MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
Authors:Johnson, C.N., Berdini, V., Beke, L., Bonnet, P., Brehmer, D., Coyle, J.E., Day, P.J., Frederickson, M., Freyne, E.J.E., Gilissen, R.A.H.J., Hamlett, C.C.F., Howard, S., Meerpoel, L., McMenamin, R., Patel, S., Rees, D.C., Sharff, A., Sommen, F., Wu, T., Linders, J.T.M.
Deposit date:2014-05-13
Release date:2014-10-08
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Acs Med.Chem.Lett., 6, 2015
4UMP
  • Download 4ump
  • View 4ump
Molmil generated image of 4ump
STRUCTURE OF MELK IN COMPLEX WITH INHIBITORS
Descriptor:MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, 3-(isoquinolin-7-yl)prop-2-yn-1-ol
Authors:Johnson, C.N., Berdini, V., Beke, L., Bonnet, P., Brehmer, D., Coyle, J.E., Day, P.J., Frederickson, M., Freyne, E.J.E., Gilissen, R.A.H.J., Hamlett, C.C.F., Howard, S., Meerpoel, L., McMenamin, R., Patel, S., Rees, D.C., Sharff, A., Sommen, F., Wu, T., Linders, J.T.M.
Deposit date:2014-05-20
Release date:2014-10-08
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Acs Med.Chem.Lett., 6, 2015
4UMQ
  • Download 4umq
  • View 4umq
Molmil generated image of 4umq
STRUCTURE OF MELK IN COMPLEX WITH INHIBITORS
Descriptor:MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, 3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium
Authors:Johnson, C.N., Berdini, V., Beke, L., Bonnet, P., Brehmer, D., Coyle, J.E., Day, P.J., Frederickson, M., Freyne, E.J.E., Gilissen, R.A.H.J., Hamlett, C.C.F., Howard, S., Meerpoel, L., McMenamin, R., Patel, S., Rees, D.C., Sharff, A., Sommen, F., Wu, T., Linders, J.T.M.
Deposit date:2014-05-20
Release date:2014-10-08
Last modified:2015-01-28
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Acs Med.Chem.Lett., 6, 2015
4UMR
  • Download 4umr
  • View 4umr
Molmil generated image of 4umr
STRUCTURE OF MELK IN COMPLEX WITH INHIBITORS
Descriptor:MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
Authors:Johnson, C.N., Berdini, V., Beke, L., Bonnet, P., Brehmer, D., Coyle, J.E., Day, P.J., Frederickson, M., Freyne, E.J.E., Gilissen, R.A.H.J., Hamlett, C.C.F., Howard, S., Meerpoel, L., McMenamin, R., Patel, S., Rees, D.C., Sharff, A., Sommen, F., Wu, T., Linders, J.T.M.
Deposit date:2014-05-20
Release date:2014-10-08
Last modified:2015-01-28
Method:X-RAY DIFFRACTION (3 Å)
Cite:Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Acs Med.Chem.Lett., 6, 2015
4UMT
  • Download 4umt
  • View 4umt
Molmil generated image of 4umt
STRUCTURE OF MELK IN COMPLEX WITH INHIBITORS
Descriptor:MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, DIMETHYL SULFOXIDE, 1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium
Authors:Johnson, C.N., Berdini, V., Beke, L., Bonnet, P., Brehmer, D., Coyle, J.E., Day, P.J., Frederickson, M., Freyne, E.J.E., Gilissen, R.A.H.J., Hamlett, C.C.F., Howard, S., Meerpoel, L., McMenamin, R., Patel, S., Rees, D.C., Sharff, A., Sommen, F., Wu, T., Linders, J.T.M.
Deposit date:2014-05-21
Release date:2014-10-22
Last modified:2015-01-28
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Structure-Based Design of Type II Inhibitors Applied to Maternal Embryonic Leucine Zipper Kinase.
Acs Med.Chem.Lett., 6, 2015
4UMU
  • Download 4umu
  • View 4umu
Molmil generated image of 4umu
STRUCTURE OF MELK IN COMPLEX WITH INHIBITORS
Descriptor:MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, (2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium
Authors:Johnson, C.N., Berdini, V., Beke, L., Bonnet, P., Brehmer, D., Coyle, J.E., Day, P.J., Frederickson, M., Freyne, E.J.E., Gilissen, R.A.H.J., Hamlett, C.C.F., Howard, S., Meerpoel, L., McMenamin, R., Patel, S., Rees, D.C., Sharff, A., Sommen, F., Wu, T., Linders, J.T.M.
Deposit date:2014-05-21
Release date:2014-10-22
Last modified:2015-01-28
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Structure-Based Design of Type II Inhibitors Applied to Maternal Embryonic Leucine Zipper Kinase.
Acs Med.Chem.Lett., 6, 2015
5DBR
  • Download 5dbr
  • View 5dbr
Molmil generated image of 5dbr
CA2+ CAM WITH HUMAN CARDIAC NA+ CHANNEL (NAV1.5) INACTIVATION GATE
Descriptor:Calmodulin, Sodium channel protein type 5 subunit alpha, CALCIUM ION
Authors:Johnson, C.N., Thompson, M.K., Chazin, W.J.
Deposit date:2015-08-21
Release date:2017-02-22
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Enhanced Understanding of Ca2+ Modulation of the Human Cardiac Sodium Channel: Tight Binding of Calmodulin to the Inactivation Gate
To Be Published
2VIJ
  • Download 2vij
  • View 2vij
Molmil generated image of 2vij
HUMAN BACE-1 IN COMPLEX WITH 3-(1,1-DIOXIDOTETRAHYDRO-2H-1,2-THIAZIN- 2-YL)-5-(ETHYLAMINO)-N-((1S,2R)-2-HYDROXY-1-(PHENYLMETHYL)-3-(1,2,3,4- TETRAHYDRO-1-NAPHTHALENYLAMINO)PROPYL)BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide
Authors:Beswick, P., Charrier, N., Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Faller, A., Gleave, R., Hawkins, J., Hussain, I., Johnson, C.N., Macpherson, D., Maile, G., Matico, R., Milner, P., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Riddell, D., Rowland, P., Skidmore, J., Soleil, V., Smith, K.J., Stanway, S., Stemp, G., Stuart, A., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Ward, J., Wayne, G.
Deposit date:2007-12-04
Release date:2008-01-29
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Bace-1 Inhibitors Part 3: Identification of Hydroxy Ethylamines (Heas) with Nanomolar Potency in Cells.
Bioorg.Med.Chem.Lett., 18, 2008
5C0K
  • Download 5c0k
  • View 5c0k
Molmil generated image of 5c0k
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
  • Download 5c0l
  • View 5c0l
Molmil generated image of 5c0l
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
  • Download 5c3h
  • View 5c3h
Molmil generated image of 5c3h
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
  • Download 5c3k
  • View 5c3k
Molmil generated image of 5c3k
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
  • Download 5c7a
  • View 5c7a
Molmil generated image of 5c7a
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
  • Download 5c7b
  • View 5c7b
Molmil generated image of 5c7b
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
  • Download 5c7c
  • View 5c7c
Molmil generated image of 5c7c
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
  • Download 5c7d
  • View 5c7d
Molmil generated image of 5c7d
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
  • Download 5c83
  • View 5c83
Molmil generated image of 5c83
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
5C84
  • Download 5c84
  • View 5c84
Molmil generated image of 5c84
FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 20
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, (2R,5R)-4-[2-(6-chloro-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 (2.36 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
6H6Q
  • Download 6h6q
  • View 6h6q
Molmil generated image of 6h6q
FRAGMENT DERIVED XIAP INHIBITOR
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, 2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone
Authors:Williams, P.A.
Deposit date:2018-07-30
Release date:2018-08-22
Last modified:2018-09-05
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:A Fragment-Derived Clinical Candidate for Antagonism of X-Linked and Cellular Inhibitor of Apoptosis Proteins: 1-(6-[(4-Fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-1 H,2 H,3 H-pyrrolo[3,2- b]pyridin-1-yl)-2-[(2 R,5 R)-5-methyl-2-([(3R)-3-methylmorpholin-4-yl]methyl)piperazin-1-yl]ethan-1-one (ASTX660).
J. Med. Chem., 61, 2018
<12>