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5FQP
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SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR ANTAGONISTS: TETRAHYDROISOQUINOLINE PHENOLS 1.
Descriptor:ESTROGEN RECEPTOR ALPHA, (E)-3-[4-[(1R,3R)-6-hydroxy-2-isobutyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
Authors:Scott, J.S., bailey, A., Davies, R.D.M., Degorce, S.L., MacFaul, P.A., Gingell, H., Moss, T., Norman, R.A., Pink, J.H., Rabow, A.A., Roberts, B., Smith, P.D.
Deposit date:2015-12-14
Release date:2016-02-10
Last modified:2016-10-12
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
5FQR
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SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR ANTAGONISTS: TETRAHYDROISOQUINOLINE PHENOLS 2.
Descriptor:ESTROGEN RECEPTOR, (E)-3-[4-[(1R)-6-HYDROXY-2-ISOBUTYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]PHENYL]PROP-2-ENOIC ACID
Authors:Scott, J.S., bailey, A., Davies, R.D.M., Degorce, S.L., MacFaul, P.A., Gingell, H., Moss, T., Norman, R.A., Pink, J.H., Rabow, A.A., Roberts, B., Smith, P.D.
Deposit date:2015-12-14
Release date:2016-02-10
Last modified:2016-10-12
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
5FQS
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SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR ANTAGONISTS: TETRAHYDROISOQUINOLINE PHENOLS 3.
Descriptor:ESTROGEN RECEPTOR, (E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID
Authors:Scott, J.S., bailey, A., Davies, R.D.M., Degorce, S.L., MacFaul, P.A., Gingell, H., Moss, T., Norman, R.A., Pink, J.H., Rabow, A.A., Roberts, B., Smith, P.D.
Deposit date:2015-12-14
Release date:2016-02-10
Last modified:2016-10-12
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
5FQT
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SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR ANTAGONISTS: TETRAHYDROISOQUINOLINE PHENOLS 4.
Descriptor:ESTROGEN RECEPTOR ALPHA, (E)-3-[4-(6-hydroxy-2-isobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid
Authors:Scott, J.S., Bailey, A., Davies, R.D.M., Degorce, S.L., MacFaul, P.A., Gingell, H., Moss, T., Norman, R.A., Pink, J.H., Rabow, A.A., Roberts, B., Smith, P.D.
Deposit date:2015-12-14
Release date:2016-02-10
Last modified:2018-09-19
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
5FQV
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SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR ANTAGONISTS: TETRAHYDROISOQUINOLINE PHENOLS 5.
Descriptor:ESTROGEN RECEPTOR ALPHA, (E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid
Authors:Scott, J.S., bailey, A., Davies, R.D.M., Degorce, S.L., MacFaul, P.A., Gingell, H., Moss, T., Norman, R.A., Pink, J.H., Rabow, A.A., Roberts, B., Smith, P.D.
Deposit date:2015-12-14
Release date:2016-02-10
Last modified:2016-10-12
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
3LU6
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HUMAN SERUM ALBUMIN IN COMPLEX WITH COMPOUND 1
Descriptor:Serum albumin, [(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]acetic acid
Authors:Buttar, D., Colclough, N., Gerhardt, S., MacFaul, P.A., Phillips, S.D., Plowright, A., Whittamore, P., Tam, K., Maskos, K., Steinbacher, S., Steuber, H.
Deposit date:2010-02-17
Release date:2010-10-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:A combined spectroscopic and crystallographic approach to probing drug-human serum albumin interactions
Bioorg.Med.Chem., 18, 2010
3LU7
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HUMAN SERUM ALBUMIN IN COMPLEX WITH COMPOUND 2
Descriptor:Serum albumin, 4-[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]butanoic acid, PHOSPHATE ION
Authors:Buttar, D., Colclough, N., Gerhardt, S., MacFaul, P.A., Phillips, S.D., Plowright, A., Whittamore, P., Tam, K., Maskos, K., Steinbacher, S., Steuber, H.
Deposit date:2010-02-17
Release date:2010-10-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:A combined spectroscopic and crystallographic approach to probing drug-human serum albumin interactions
Bioorg.Med.Chem., 18, 2010
3LU8
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HUMAN SERUM ALBUMIN IN COMPLEX WITH COMPOUND 3
Descriptor:Serum albumin, N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]acetamide
Authors:Buttar, D., Colclough, N., Gerhardt, S., MacFaul, P.A., Phillips, S.D., Plowright, A., Whittamore, P., Tam, K., Maskos, K., Steinbacher, S., Steuber, H.
Deposit date:2010-02-17
Release date:2010-10-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:A combined spectroscopic and crystallographic approach to probing drug-human serum albumin interactions
Bioorg.Med.Chem., 18, 2010
4DMX
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CATHEPSIN K INHIBITOR
Descriptor:Cathepsin K, (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide, GLYCEROL
Authors:Dossetter, A.G., Beeley, H., Bowyer, J., Cook, C.R., Crawford, J.J., Finlayson, J.E., Heron, N.M., Heyes, C., Highton, A.J., Hudson, J.A., Kenny, P.W., Martin, S., MacFaul, P.A., McGuire, T.M., Gutierrez, P.M., Morley, A.D., Morris, J.J., Page, K.M., Rosenbrier Ribeiro, L., Sawney, H., Steinbacher, S., Krapp, S., Jestel, A., Smith, C., Vickers, M.
Deposit date:2012-02-08
Release date:2012-07-11
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
4DMY
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CATHEPSIN K INHIBITOR
Descriptor:Cathepsin K, (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide, SULFATE ION, ...
Authors:Dossetter, A.G., Beeley, H., Bowyer, J., Cook, C.R., Crawford, J.J., Finlayson, J.E., Heron, N.M., Heyes, C., Highton, A.J., Hudson, J.A., Kenny, P.W., Martin, S., MacFaul, P.A., McGuire, T.M., Gutierrez, P.M., Morley, A.D., Morris, J.J., Page, K.M., Rosenbrier Ribeiro, L., Sawney, H., Steinbacher, S., Krapp, S., Jestel, A., Smith, C., Vickers, M.
Deposit date:2012-02-08
Release date:2012-07-11
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
5AAU
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OPTIMIZATION OF A NOVEL BINDING MOTIF TO TO (E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2-METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H- PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID (AZD9496), A POTENT AND ORALLY BIOAVAILABLE SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR AND ANTAGONIST
Descriptor:ESTROGEN RECEPTOR, 3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid
Authors:Norman, R.A., Bradbury, R.H., de Almeida, C., Andrews, D.M., Ballard, P., Buttar, D., Callis, R.J., Currie, G.S., Curwen, J.O., Davies, C.D., de Savi, C., Donald, C.S., Feron, L.J.L., Glossop, S.C., Hayter, B.R., Karoutchi, G., Lamont, S.G., MacFaul, P., Moss, T., Pearson, S.E., Rabow, A.A., Tonge, M., Walker, G.E., Weir, H.M., Wilson, Z.
Deposit date:2015-07-28
Release date:2015-10-14
Last modified:2016-10-12
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
J.Med.Chem., 58, 2015
5AAV
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OPTIMIZATION OF A NOVEL BINDING MOTIF TO TO (E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2-METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H- PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID (AZD9496), A POTENT AND ORALLY BIOAVAILABLE SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR AND ANTAGONIST
Descriptor:ESTROGEN RECEPTOR, (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC ACID
Authors:Norman, R.A., Bradbury, R.H., de Almeida, C., Andrews, D.M., Ballard, P., Buttar, D., Callis, R.J., Currie, G.S., Curwen, J.O., Davies, C.D., de Savi, C., Donald, C.S., Feron, L.J.L., Glossop, S.C., Hayter, B.R., Karoutchi, G., Lamont, S.G., MacFaul, P., Moss, T., Pearson, S.E., Rabow, A.A., Tonge, M., Walker, G.E., Weir, H.M., Wilson, Z.
Deposit date:2015-07-29
Release date:2015-10-14
Last modified:2016-10-12
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
J.Med.Chem., 58, 2015
2YIG
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MMP13 IN COMPLEX WITH A NOVEL SELECTIVE NON ZINC BINDING INHIBITOR
Descriptor:COLLAGENASE 3, 4-(4-{[(3S)-3-HYDROXY-1-AZABICYCLO[2.2.2]OCT-3-YL]ETHYNYL}PHENOXY)-N-(PYRIDIN-4-YLMETHYL)BENZAMIDE, ZINC ION, ...
Authors:Gerhardt, S., Hargreaves, D.
Deposit date:2011-05-13
Release date:2011-06-29
Last modified:2017-07-12
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Selective Non Zinc Binding Inhibitors of Mmp13.
Bioorg.Med.Chem.Lett., 21, 2011
6FH5
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PI3KG IN COMPLEX WITH COMPOUND 7
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 3-methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]quinolin-2-one
Authors:Petersen, J., Barlaam, B.
Deposit date:2018-01-12
Release date:2019-01-30
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Discovery and Optimisation of a Novel Series of 3-Cinnoline Carboxamides as Orally Bioavailable, Highly Potent and Selective Ataxia Telangiectasia Mutated (ATM) inhibitors
To Be Published