Author results

1YK7
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CATHEPSIN K COMPLEXED WITH A CYANOPYRROLIDINE INHIBITOR
Descriptor:Cathepsin K, N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3-YL]-L-LEUCINAMIDE
Authors:Barrett, D.G., Deaton, D.N., Hassell, A.M., McFadyen, R.B., Miller, A.B., Miller, L.R., Shewchuk, L.M., Tavares, F.X., Willard, D.H., Wright, L.L.
Deposit date:2005-01-17
Release date:2005-03-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Novel and potent cyclic cyanamide-based cathepsin K inhibitors.
Bioorg.Med.Chem.Lett., 15, 2005
1Q6K
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CATHEPSIN K COMPLEXED WITH T-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE
Descriptor:Cathepsin K, SULFATE ION, TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE
Authors:Catalano, J.G., Deaton, D.N., Furfine, E.S., Hassell, A.M., McFadyen, R.B., Miller, A.B., Miller, L.R., Shewchuk, L.M., Willard, D.H., Wright, L.L.
Deposit date:2003-08-13
Release date:2004-03-16
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Exploration of the P1 SAR of aldehyde cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
1SNK
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CATHEPSIN K COMPLEXED WITH CARBAMATE DERIVATIZED NORLEUCINE ALDEHYDE
Descriptor:Cathepsin K, SULFATE ION, N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FORMYLPENTYL]-L-LEUCINAMIDE
Authors:Boros, E.E., Deaton, D.N., Hassell, A.M., McFadyen, R.B., Miller, A.B., Miller, L.R., Shewchuk, L.M., Thompson, J.B., Willard Jr., D.H., Wright, L.L.
Deposit date:2004-03-11
Release date:2004-06-22
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Exploration of the P(2)-P(3) SAR of aldehyde cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
1TU6
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CATHEPSIN K COMPLEXED WITH A KETOAMIDE INHIBITOR
Descriptor:Cathepsin K, SULFATE ION, [1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYRAZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE
Authors:Barrett, D.G., Catalano, J.G., Deaton, D.N., Hassell, A.M., Long, S.T., Miller, A.B., Miller, L.R., Shewchuk, L.M., Wells-Knecht, K.J., Wright, L.L.
Deposit date:2004-06-24
Release date:2004-09-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Potent and selective P2-P3 ketoamide inhibitors of cathepsin K with improved pharmacokinetic properties via favorable P1', P1, and/or P3 substitutions
BIOORG.MED.CHEM.LETT., 14, 2004
1YK8
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CATHEPSIN K COMPLEXED WITH A CYANAMIDE-BASED INHIBITOR
Descriptor:Cathepsin K, TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE
Authors:Barrett, D.G., Deaton, D.N., Hassell, A.M., McFadyen, R.B., Miller, A.B., Miller, L.R., Payne, J.A., Shewchuk, L.M., Willard, D.H., Wright, L.L.
Deposit date:2005-01-17
Release date:2005-07-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Acyclic cyanamide-based inhibitors of cathepsin K.
Bioorg.Med.Chem.Lett., 15, 2005
1YT7
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CATHEPSIN K COMPLEXED WITH A CONSTRAINED KETOAMIDE INHIBITOR
Descriptor:Cathepsin K, SULFATE ION, (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3-OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE
Authors:Barrett, D.G., Boncek, V.M., Catalano, J.G., Deaton, D.N., Hassell, A.M., Jurgensen, C.H., Long, S.T., McFadyen, R.B., Miller, A.B., Miller, L.R., Payne, J.A., Ray, J.A., Samano, V., Shewchuk, L.M., Tavares, F.X., Wells-Knecht, K.J., Willard, D.H., Wright, L.L., Zhou, H.Q.
Deposit date:2005-02-10
Release date:2005-07-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:P(2)-P(3) conformationally constrained ketoamide-based inhibitors of cathepsin K.
Bioorg.Med.Chem.Lett., 15, 2005
2AUX
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CATHEPSIN K COMPLEXED WITH A SEMICARBAZONE INHIBITOR
Descriptor:Cathepsin K, (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE
Authors:Adkison, K.K., Barrett, D.G., Deaton, D.N., Gampe, R.T., Hassell, A.M., Long, S.T., McFadyen, R.B., Miller, A.B., Miller, L.R., Shewchuk, L.M.
Deposit date:2005-08-29
Release date:2006-08-08
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors?
Bioorg.Med.Chem.Lett., 16, 2006
2AUZ
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CATHEPSIN K COMPLEXED WITH A SEMICARBAZONE INHIBITOR
Descriptor:Cathepsin K, SULFATE ION, 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE
Authors:Adkison, K.K., Barrett, D.G., Deaton, D.N., Gampe, R.T., Hassell, A.M., Long, S.T., McFadyen, R.B., Miller, A.B., Miller, L.R., Shewchuk, L.M.
Deposit date:2005-08-29
Release date:2006-08-08
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors?
Bioorg.Med.Chem.Lett., 16, 2006
3GD2
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ISOXAZOLE LIGAND BOUND TO FARNESOID X RECEPTOR (FXR)
Descriptor:Bile acid receptor, activator peptide, 3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
Authors:Madauss, K.P., Williams, S.P., Deaton, D.N., Wisely, G.B., Mcfadyen, R.B.
Deposit date:2009-02-23
Release date:2009-07-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Substituted isoxazole analogs of farnesoid X receptor (FXR) agonist GW4064.
Bioorg.Med.Chem.Lett., 19, 2009
3P88
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FXR BOUND TO ISOQUINOLINECARBOXYLIC ACID
Descriptor:Farnesoid X receptor, Nuclear receptor coactivator 1, 7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid, ...
Authors:Madauss, K.P., Williams, S.P., Deaton, D.N.
Deposit date:2010-10-13
Release date:2011-08-31
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Conformationally constrained farnesoid X receptor (FXR) agonists: Heteroaryl replacements of the naphthalene.
Bioorg.Med.Chem.Lett., 21, 2011
3P89
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FXR BOUND TO A QUINOLINECARBOXYLIC ACID
Descriptor:Farnesoid X receptor, Nuclear receptor coactivator 1, 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid, ...
Authors:Madauss, K.P., Williams, S.P., Deaton, D.N.
Deposit date:2010-10-13
Release date:2011-08-31
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Conformationally constrained farnesoid X receptor (FXR) agonists: Heteroaryl replacements of the naphthalene.
Bioorg.Med.Chem.Lett., 21, 2011
4XJT
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HUMAN CD38 COMPLEXED WITH INHIBITOR 2 [4-[(2,6-DIMETHYLBENZYL)AMINO]-2-METHYLQUINOLINE-8-CARBOXAMIDE]
Descriptor:ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, 4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide, [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
Authors:Shewchuk, L.M., Deaton, D.N., Stewart, E.
Deposit date:2015-01-09
Release date:2015-08-26
Last modified:2015-09-23
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of 4-Amino-8-quinoline Carboxamides as Novel, Submicromolar Inhibitors of NAD-Hydrolyzing Enzyme CD38.
J.Med.Chem., 58, 2015
6N4E
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HPGDS COMPLEXED WITH A QUINOLINE-3-CARBOXAMIDE
Descriptor:Hematopoietic prostaglandin D synthase, GLUTATHIONE, 7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
Authors:Shewchuk, L.M., Ward, P.
Deposit date:2018-11-19
Release date:2019-03-27
Last modified:2019-04-10
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:The discovery of quinoline-3-carboxamides as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors.
Bioorg. Med. Chem., 27, 2019
6N69
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RAT HPGDS COMPLEXED WITH A QUINOLINE
Descriptor:Hematopoietic prostaglandin D synthase, GLUTATHIONE, quinoline-3-carbonitrile
Authors:Shewchuk, L.M., Cleasby, A.
Deposit date:2018-11-26
Release date:2019-03-27
Last modified:2019-04-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:The discovery of quinoline-3-carboxamides as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors.
Bioorg. Med. Chem., 27, 2019
4XJS
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HUMAN CD38 COMPLEXED WITH INHIBITOR 1 [6-FLUORO-2-METHYL-4-[(2,3,6-TRICHLOROBENZYL)AMINO]QUINOLINE-8-CARBOXAMIDE]
Descriptor:ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, 6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide, 5-O-phosphono-alpha-D-ribofuranose
Authors:Shewchuk, L.M., Deaton, D., Stewart, E.
Deposit date:2015-01-09
Release date:2015-08-26
Last modified:2015-09-23
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of 4-Amino-8-quinoline Carboxamides as Novel, Submicromolar Inhibitors of NAD-Hydrolyzing Enzyme CD38.
J.Med.Chem., 58, 2015
2BDL
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CATHEPSIN K COMPLEXED WITH A PYRROLIDINE KETOAMIDE-BASED INHIBITOR
Descriptor:Cathepsin K, (3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4-DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE
Authors:Shewchuk, L.M.
Deposit date:2005-10-20
Release date:2006-03-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Novel, potent P2-P3 pyrrolidine derivatives of ketoamide-based cathepsin K inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
3DCT
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FXR WITH SRC1 AND GW4064
Descriptor:Bile acid receptor, Nuclear receptor coactivator 1, 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
Authors:Williams, S.P., Madauss, K.P.
Deposit date:2008-06-04
Release date:2008-08-12
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064.
Bioorg.Med.Chem.Lett., 18, 2008
3DCU
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FXR WITH SRC1 AND GSK8062
Descriptor:Bile acid receptor, Nuclear receptor coactivator 1, 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid
Authors:Williams, S.P., Madauss, K.P.
Deposit date:2008-06-04
Release date:2008-08-12
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064.
Bioorg.Med.Chem.Lett., 18, 2008
3HC5
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FXR WITH SRC1 AND GSK826
Descriptor:Bile acid receptor, Nuclear receptor coactivator 1, 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid, ...
Authors:Williams, S.P., Madauss, K.P.
Deposit date:2009-05-05
Release date:2009-07-21
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:FXR agonist activity of conformationally constrained analogs of GW 4064.
Bioorg.Med.Chem.Lett., 19, 2009
3HC6
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FXR WITH SRC1 AND GSK088
Descriptor:Bile acid receptor, Nuclear receptor coactivator 1, 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid, ...
Authors:Williams, S.P., Madauss, K.P.
Deposit date:2009-05-05
Release date:2009-07-21
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:FXR agonist activity of conformationally constrained analogs of GW 4064.
Bioorg.Med.Chem.Lett., 19, 2009
3RUT
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FXR WITH SRC1 AND GSK359
Descriptor:Bile acid receptor, Nuclear receptor coactivator 1, SULFATE ION, ...
Authors:Williams, S.P., Madauss, K.P.
Deposit date:2011-05-05
Release date:2011-09-21
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (3 Å)
Cite:Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.
Bioorg.Med.Chem.Lett., 21, 2011
3RUU
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FXR WITH SRC1 AND GSK237
Descriptor:Bile acid receptor, Nuclear receptor coactivator 1, SULFATE ION, ...
Authors:Williams, S.P., Madauss, K.P.
Deposit date:2011-05-05
Release date:2011-09-21
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.502 Å)
Cite:Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.
Bioorg.Med.Chem.Lett., 21, 2011
3RVF
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FXR WITH SRC1 AND GSK2034
Descriptor:Bile acid receptor, Nuclear receptor coactivator 1, SULFATE ION, ...
Authors:Williams, S.P., Madauss, K.P.
Deposit date:2011-05-06
Release date:2011-09-21
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.
Bioorg.Med.Chem.Lett., 21, 2011