Author results

2VIE
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HUMAN BACE-1 IN COMPLEX WITH N-((1S,2R)-1-BENZYL-2-HYDROXY-3-((1,1,5- TRIMETHYLHEXYL)AMINO)PROPYL)-3-(ETHYLAMINO)-5-(2-OXOPYRROLIDIN-1-YL) BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Authors:Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Faller, A., Hawkins, J., Hussain, I., MacPherson, D., Maile, G., Matico, R., Milner, P., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Riddell, D., Rowland, P., Soleil, V., Smith, K., Stanway, S., Stemp, G., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Ward, J., Wayne, G.
Deposit date:2007-11-30
Release date:2008-01-29
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
2VIJ
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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:2019-03-06
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
2VIY
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HUMAN BACE-1 IN COMPLEX WITH N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)- 1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(PENTYLSULFONYL)BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide
Authors:Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Faller, A., Hawkins, J., Hussain, I., MacPherson, D., Maile, G., Matico, R., Milner, P., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Riddell, D., Rowland, P., Soleil, V., Smith, K., Stanway, S., Stemp, G., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Ward, J., Wayne, G.
Deposit date:2007-12-06
Release date:2008-01-29
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Bace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas).
Bioorg.Med.Chem.Lett., 18, 2008
2VIZ
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HUMAN BACE-1 IN COMPLEX WITH N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)- 1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(2-OXO- 1-PYRROLIDINYL)-5-(PROPYLOXY)BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide
Authors:Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Faller, A., Hawkins, J., Hussain, I., MacPherson, D., Maile, G., Matico, R., Milner, P., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Riddell, D., Rowland, P., Soleil, V., Smith, K., Stanway, S., Stemp, G., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Ward, J., Wayne, G.
Deposit date:2007-12-06
Release date:2008-01-29
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Bace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas).
Bioorg.Med.Chem.Lett., 18, 2008
2VJ6
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HUMAN BACE-1 IN COMPLEX WITH N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)- 1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-(2-OXO-1-PYRROLIDINYL)BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Authors:Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Faller, A., Hawkins, J., Hussain, I., MacPherson, D., Maile, G., Matico, R., Milner, P., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Riddell, D., Rowland, P., Soleil, V., Smith, K., Stanway, S., Stemp, G., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Ward, J., Wayne, G.
Deposit date:2007-12-06
Release date:2008-01-29
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
2VJ7
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HUMAN BACE-1 IN COMPLEX WITH 3-(ETHYLAMINO)-N-((1S,2R)-2-HYDROXY-1-(PHENYLMETHYL)-3-(((3-(TRIFLUOROMETHYL)PHENYL)METHYL)AMINO)PROPYL)-5-(2-OXO-1-PYRROLIDINYL)BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Authors:Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Faller, A., Hawkins, J., Hussain, I., MacPherson, D., Maile, G., Matico, R., Milner, P., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Riddell, D., Rowland, P., Soleil, V., Smith, K., Stanway, S., Stemp, G., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Ward, J., Wayne, G.
Deposit date:2007-12-06
Release date:2008-01-29
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
2VJ9
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HUMAN BACE-1 IN COMPLEX WITH N-((1S,2R)-3-(CYCLOHEXYLAMINO)-2-HYDROXY- 1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-(2-OXO-1-PYRROLIDINYL) BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Authors:Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Faller, A., Hawkins, J., Hussain, I., MacPherson, D., Maile, G., Matico, R., Milner, P., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Riddell, D., Rowland, P., Soleil, V., Smith, K., Stanway, S., Stemp, G., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Ward, J., Wayne, G.
Deposit date:2007-12-07
Release date:2008-01-29
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
2WEZ
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HUMAN BACE-1 IN COMPLEX WITH 1-ETHYL-N-((1S,2R)-2-HYDROXY-3-(((3-(METHYLOXY)PHENYL)METHYL)AMINO)-1-(PHENYLMETHYL)PROPYL)-4-(2-OXO-1- PYRROLIDINYL)-1H-INDOLE-6-CARBOXAMIDE
Descriptor:BETA-SECRETASE 1, N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-1-ETHYL-4-(2-OXOPYRROLIDIN-1-YL)-1H-INDOLE-6-CARBOXAMIDE
Authors:Charrier, N., Clarke, B., Cutler, L., Demont, E., Dingwall, C., Dunsdon, R., Hawkins, J., Howes, C., Hubbard, J., Hussain, I., Maile, G., Matico, R., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Rowland, P., Soleil, V., Smith, K.J., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Wayne, G.
Deposit date:2009-04-02
Release date:2009-05-19
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Second Generation of Bace-1 Inhibitors. Part 1: The Need for Improved Pharmacokinetics.
Bioorg.Med.Chem.Lett., 19, 2009
2WF0
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HUMAN BACE-1 IN COMPLEX WITH 4-ETHYL-N-((1S,2R)-2-HYDROXY-1-(PHENYLMETHYL)-3-(((3-(TRIFLUOROMETHYL)PHENYL)METHYL)AMINO)PROPYL)-8-(2-OXO-1-PYRROLIDINYL)-6-QUINOLINECARBOXAMIDE
Descriptor:BETA-SECRETASE 1, N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BENZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUINOLINE-6-CARBOXAMIDE
Authors:Charrier, N., Clarke, B., Cutler, L., Demont, E., Dingwall, C., Dunsdon, R., Hawkins, J., Howes, C., Hubbard, J., Hussain, I., Maile, G., Matico, R., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Rowland, P., Soleil, V., Smith, K.J., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Wayne, G.
Deposit date:2009-04-02
Release date:2009-05-19
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Second Generation of Bace-1 Inhibitors. Part 1: The Need for Improved Pharmacokinetics.
Bioorg.Med.Chem.Lett., 19, 2009
2WF1
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HUMAN BACE-1 IN COMPLEX WITH 7-ETHYL-N-((1S,2R)-2-HYDROXY-3-(((3-(METHYLOXY)PHENYL(METHYL)AMINO)-1-(PHENYLMETHYL)PROPYL)-1-METHYL-3,4- DIHYDRO-1H-(1,2,5)THIADIAZEPINO(3,4,5-HI)INDOLE-9-CARBOXAMIDE 2,2- DIOXIDE
Descriptor:BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
Authors:Charrier, N., Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Hawkins, J., Hubbard, J., Hussain, I., Maile, G., Matico, R., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Rowland, P., Soleil, V., Smith, K.J., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Wayne, G.
Deposit date:2009-04-02
Release date:2009-05-19
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Second Generation of Bace-1 Inhibitors Part 2: Optimisation of the Non-Prime Side Substituent.
Bioorg.Med.Chem.Lett., 19, 2009
2WF2
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HUMAN BACE-1 IN COMPLEX WITH 8-ETHYL-N-((1S,2R)-2-HYDROXY-3-(((3-(METHYLOXY)PHENYL)METHYL)AMINO)-1-(PHENYLMETHYL)PROPYL)-1-METHYL-3,4,7, 8-TETRAHYDRO-1H,6H-(1,2,5)THIADIAZEPINO(5,4,3-DE)QUINOXALINE-10- CARBOXAMIDE 2,2-DIOXIDE
Descriptor:BETA-SECRETASE 1, N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-8-ETHYL-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-[1,2,5]THIADIAZEPINO[5,4,3-DE]QUINOXALINE-10-CARBOXAMIDE 2,2-DIOXIDE
Authors:Charrier, N., Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Hawkins, J., Hubbard, J., Hussain, I., Maile, G., Matico, R., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Rowland, P., Soleil, V., Smith, K.J., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Wayne, G.
Deposit date:2009-04-02
Release date:2009-05-19
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Second Generation of Bace-1 Inhibitors Part 2: Optimisation of the Non-Prime Side Substituent.
Bioorg.Med.Chem.Lett., 19, 2009
2WF3
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HUMAN BACE-1 IN COMPLEX WITH 6-(ETHYLAMINO)-N-((1S,2R)-2-HYDROXY-3-(((3-(METHYLOXY)PHENYL)METHYL)AMINO)-1-(PHENYLMETHYL)PROPYL)-1-METHYL-1, 3,4,5-TETRAHYDRO-2,1-BENZOTHIAZEPINE-8-CARBOXAMIDE 2,2-DIOXIDE
Descriptor:BETA-SECRETASE 1, N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-6-(ETHYLAMINO)-1-METHYL-1,3,4,5-TETRAHYDRO-2,1-BENZOTHIAZEPINE-8-CARBOXAMIDE 2,2-DIOXIDE, GLYCEROL
Authors:Charrier, N., Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Hawkins, J., Hubbard, J., Hussain, I., Maile, G., Matico, R., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Rowland, P., Soleil, V., Smith, K.J., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Wayne, G.
Deposit date:2009-04-02
Release date:2009-05-19
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Second Generation of Bace-1 Inhibitors Part 2: Optimisation of the Non-Prime Side Substituent.
Bioorg.Med.Chem.Lett., 19, 2009
2WF4
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HUMAN BACE-1 IN COMPLEX WITH 6-ETHYL-1-METHYL-N-((1S)-2-OXO-1-(PHENYLMETHYL)-3-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)PROPYL)-1,3,4,6- TETRAHYDRO(1,2)THIAZEPINO(5,4,3-CD)INDOLE-8-CARBOXAMIDE 2,2-DIOXIDE
Descriptor:BETA-SECRETASE 1, N-[(1S)-1-BENZYL-2,2-DIHYDROXY-3-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)PROPYL]-6-ETHYL-1-METHYL-1,3,4,6-TETRAHYDRO[1,2]THIAZEPINO[5,4,3-CD]INDOLE-8-CARBOXAMIDE 2,2-DIOXIDE
Authors:Charrier, N., Clarke, B., Cutler, L., Demont, E., Dingwall, C., Dunsdon, R., Hawkins, J., Howes, C., Hubbard, J., Hussain, I., Maile, G., Matico, R., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Rowland, P., Soleil, V., Smith, K.J., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Wayne, G.
Deposit date:2009-04-02
Release date:2009-05-12
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Second Generation of Bace-1 Inhibitors Part 3: Towards Non Hydroxyethylamine Transition State Mimetics.
Bioorg.Med.Chem.Lett., 19, 2009
2VNM
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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-(((3-(TRIFLUOROMETHYL)PHENYL)METHYL)AMINO)PROPYL)BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide
Authors:Charrier, N., Clarke, B., Cutler, L., Demont, E., Dingwall, C., Dunsdon, R., East, P., Hawkins, J., Howes, C., Hussain, I., Jeffrey, P., Maile, G., Matico, R., Mosley, J., Naylor, A., OBrien, A., Redshaw, S., Rowland, P., Soleil, V., Smith, K.J., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Wayne, G.
Deposit date:2008-02-05
Release date:2008-05-20
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Second Generation of Hydroxyethylamine Bace-1 Inhibitors: Optimizing Potency and Oral Bioavailability.
J.Med.Chem., 51, 2008
2VNN
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HUMAN BACE-1 IN COMPLEX WITH 7-ETHYL-N-((1S,2R)-2-HYDROXY-1-(PHENYLMETHYL)-3-(((3-(TRIFLUOROMETHYL)PHENYL)METHYL)AMINO)PROPYL)-1- METHYL-3,4-DIHYDRO-1H-(1,2,5)THIADIAZEPINO(3,4,5-HI)INDOLE-9- CARBOXAMIDE 2,2-DIOXIDE
Descriptor:BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
Authors:Charrier, N., Clarke, B., Cutler, L., Demont, E., Dingwall, C., Dunsdon, R., East, P., Hawkins, J., Howes, C., Hussain, I., Jeffrey, P., Maile, G., Matico, R., Mosley, J., Naylor, A., OBrien, A., Redshaw, S., Rowland, P., Soleil, V., Smith, K.J., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Wayne, G.
Deposit date:2008-02-05
Release date:2008-05-20
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Second Generation of Hydroxyethylamine Bace-1 Inhibitors: Optimizing Potency and Oral Bioavailability.
J.Med.Chem., 51, 2008
2XFI
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HUMAN BACE-1 IN COMPLEX WITH N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)- 1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METHYLSULFONYL)(PHENYL)AMINO) BENZAMIDE
Authors:Clarke, B., Cutler, L., Demont, E., Dingwall, C., Dunsdon, R., Hawkins, J., Howes, C., Hussain, I., Maile, G., Matico, R., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Rowland, P., Soleil, V., Smith, K.J., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Wayne, G.
Deposit date:2010-05-24
Release date:2010-07-07
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
2XFJ
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HUMAN BACE-1 IN COMPLEX WITH N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)- 1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-(2-OXO-1-PYRROLIDINYL)BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Authors:Clarke, B., Cutler, L., Demont, E., Dingwall, C., Dunsdon, R., Hawkins, J., Howes, C., Hussain, I., Maile, G., Matico, R., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Rowland, P., Soleil, V., Smith, K.J., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Wayne, G.
Deposit date:2010-05-24
Release date:2010-07-07
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
2XFK
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HUMAN BACE-1 IN COMPLEX WITH N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)- 1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE
Authors:Clarke, B., Cutler, L., Demont, E., Dingwall, C., Dunsdon, R., Hawkins, J., Howes, C., Hussain, I., Maile, G., Matico, R., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Rowland, P., Soleil, V., Smith, K.J., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Wayne, G.
Deposit date:2010-05-24
Release date:2010-07-07
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
2XHD
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CRYSTAL STRUCTURE OF N-((2S)-5-(6-FLUORO-3-PYRIDINYL)-2,3-DIHYDRO-1H- INDEN-2-YL)-2-PROPANESULFONAMIDE IN COMPLEX WITH THE LIGAND BINDING DOMAIN OF THE HUMAN GLUA2 RECEPTOR
Descriptor:GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, SULFATE ION, ...
Authors:Ward, S.E., Harries, M., Aldegheri, L., Andreotti, D., Ballantine, S., Bax, B.D., Harris, A.J., Harker, A.J., Lund, J., Melarange, R., Mingardi, A., Mookherjee, C., Mosley, J., Neve, M., Oliosi, B., Profeta, R., Smith, K.J., Smith, P.W., Spada, S., Thewlis, K.M., Yusaf, S.P.
Deposit date:2010-06-14
Release date:2010-07-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of N-[(2S)-5-(6-Fluoro-3-Pyridinyl)-2,3-Dihydro-1H-Inden-2-Yl]-2-Propanesulfonamide, a Novel Clinical Ampa Receptor Positive Modulator.
J.Med.Chem., 53, 2010
2XUE
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CRYSTAL STRUCTURE OF JMJD3
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 6B, ZINC ION, SULFATE ION, ...
Authors:Chung, C., Rowland, P., Mosley, J., Thomas, P.J.
Deposit date:2010-10-19
Release date:2011-12-28
Last modified:2012-08-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Selective Jumonji H3K27 Demethylase Inhibitor Modulates the Proinflammatory Macrophage Response
Nature, 488, 2012
4ASK
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CRYSTAL STRUCTURE OF JMJD3 WITH GSK-J1
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 6B, ZINC ION, 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, ...
Authors:Chung, C., Mosley, J., Liddle, J.
Deposit date:2012-05-01
Release date:2012-07-25
Last modified:2012-08-29
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:A Selective Jumonji H3K27 Demethylase Inhibitor Modulates the Proinflammatory Macrophage Response
Nature, 488, 2012
2XX7
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CRYSTAL STRUCTURE OF 1-(4-(1-PYRROLIDINYLCARBONYL)PHENYL)-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE IN COMPLEX WITH THE LIGAND BINDING DOMAIN OF THE RAT GLUA2 RECEPTOR AND GLUTAMATE AT 2.2A RESOLUTION.
Descriptor:GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, 1-[4-(1-PYRROLIDINYLCARBONYL)PHENYL]-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE, ...
Authors:Ward, S.E., Harries, M., Aldegheri, L., Austin, N.E., Ballantine, S., Ballini, E., Bradley, D.M., Bax, B.D., Clarke, B.P., Harris, A.J., Harrison, S.A., Melarange, R.A., Mookherjee, C., Mosley, J., DalNegro, G., Oliosi, B., Smith, K.J., Thewlis, K.M., Woollard, P.M., Yusaf, S.P.
Deposit date:2010-11-09
Release date:2011-04-06
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
2XX8
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CRYSTAL STRUCTURE OF N,N-DIMETHYL-4-(3-(TRIFLUOROMETHYL)-4,5,6,7- TETRAHYDRO-1H-INDAZOL-1-YL)BENZAMIDE IN COMPLEX WITH THE LIGAND BINDING DOMAIN OF THE RAT GLUA2 RECEPTOR AND GLUTAMATE AT 2.2A RESOLUTION.
Descriptor:GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE, ...
Authors:Ward, S.E., Harries, M., Aldegheri, L., Austin, N.E., Ballantine, S., Ballini, E., Bradley, D.M., Bax, B.D., Clarke, B.P., Harris, A.J., Harrison, S.A., Melarange, R.A., Mookherjee, C., Mosley, J., DalNegro, G., Oliosi, B., Smith, K.J., Thewlis, K.M., Woollard, P.M., Yusaf, S.P.
Deposit date:2010-11-09
Release date:2011-04-27
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
2XX9
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CRYSTAL STRUCTURE OF 1-((2-FLUORO-4-(3-(TRIFLUOROMETHYL)-4,5,6,7- TETRAHYDRO-1H-INDAZOL-1-YL)PHENYL)METHYL)-2-PYRROLIDINONE IN COMPLEX WITH THE LIGAND BINDING DOMAIN OF THE RAT GLUA2 RECEPTOR AND GLUTAMATE AT 2.2A RESOLUTION.
Descriptor:GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE, ...
Authors:Ward, S.E., Harries, M., Aldegheri, L., Austin, N.E., Ballantine, S., Ballini, E., Bradley, D.M., Bax, B.D., Clarke, B.P., Harris, A.J., Harrison, S.A., Melarange, R.A., Mookherjee, C., Mosley, J., DalNegro, G., Oliosi, B., Smith, K.J., Thewlis, K.M., Woollard, P.M., Yusaf, S.P.
Deposit date:2010-11-09
Release date:2011-04-06
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
2XXH
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CRYSTAL STRUCTURE OF 1-(4-(2-OXO-2-(1-PYRROLIDINYL)ETHYL)PHENYL)-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE IN COMPLEX WITH THE LIGAND BINDING DOMAIN OF THE RAT GLUA2 RECEPTOR AND GLUTAMATE AT 1.5A RESOLUTION.
Descriptor:GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, 1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE, ...
Authors:Ward, S.E., Harries, M., Aldegheri, L., Austin, N.E., Ballantine, S., Ballini, E., Bradley, D.M., Bax, B.D., Clarke, B.P., Harris, A.J., Harrison, S.A., Melarange, R.A., Mookherjee, C., Mosley, J., DalNegro, G., Oliosi, B., Smith, K.J., Thewlis, K.M., Woollard, P.M., Yusaf, S.P.
Deposit date:2010-11-10
Release date:2011-04-06
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
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