1YK7
| 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: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Novel and potent cyclic cyanamide-based cathepsin K inhibitors. Bioorg.Med.Chem.Lett., 15, 2005
|
|
4XJT
| Human CD38 complexed with inhibitor 2 [4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide] | Descriptor: | 4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide, ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, [(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: | 2023-09-27 | 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
|
|
1Q6K
| 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: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Exploration of the P1 SAR of aldehyde cathepsin K inhibitors Bioorg.Med.Chem.Lett., 14, 2004
|
|
3P88
| FXR bound to isoquinolinecarboxylic acid | Descriptor: | 7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid, Farnesoid X receptor, Nuclear receptor coactivator 1, ... | Authors: | Madauss, K.P, Williams, S.P, Deaton, D.N. | Deposit date: | 2010-10-13 | Release date: | 2011-08-31 | Last modified: | 2024-02-21 | 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
| FXR bound to a quinolinecarboxylic acid | Descriptor: | 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid, Farnesoid X receptor, Nuclear receptor coactivator 1, ... | Authors: | Madauss, K.P, Williams, S.P, Deaton, D.N. | Deposit date: | 2010-10-13 | Release date: | 2011-08-31 | Last modified: | 2024-02-21 | 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
|
|
1TU6
| 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: | 2023-08-23 | 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
|
|
3GD2
| isoxazole ligand bound to farnesoid X receptor (FXR) | Descriptor: | 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, Bile acid receptor, activator peptide | 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: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Substituted isoxazole analogs of farnesoid X receptor (FXR) agonist GW4064. Bioorg.Med.Chem.Lett., 19, 2009
|
|
1SNK
| Cathepsin K complexed with carbamate derivatized norleucine aldehyde | Descriptor: | Cathepsin K, N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FORMYLPENTYL]-L-LEUCINAMIDE, SULFATE ION | 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: | 2023-08-23 | 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
|
|
1YK8
| 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: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Acyclic cyanamide-based inhibitors of cathepsin K. Bioorg.Med.Chem.Lett., 15, 2005
|
|
1YT7
| Cathepsin K complexed with a constrained ketoamide inhibitor | Descriptor: | (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, Cathepsin K, SULFATE ION | 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: | 2023-08-23 | 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
|
|
2AUZ
| Cathepsin K complexed with a semicarbazone inhibitor | Descriptor: | 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE, Cathepsin K, SULFATE ION | 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: | 2023-08-23 | 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
|
|
2AUX
| Cathepsin K complexed with a semicarbazone inhibitor | Descriptor: | (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE, Cathepsin K | 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: | 2023-08-23 | 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
|
|
6N4E
| hPGDS complexed with a quinoline-3-carboxamide | Descriptor: | 7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase | Authors: | Shewchuk, L.M, Ward, P. | Deposit date: | 2018-11-19 | Release date: | 2019-03-27 | Last modified: | 2024-03-13 | 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
| rat hPGDS complexed with a quinoline | Descriptor: | GLUTATHIONE, Hematopoietic prostaglandin D synthase, quinoline-3-carbonitrile | Authors: | Shewchuk, L.M, Cleasby, A. | Deposit date: | 2018-11-26 | Release date: | 2019-03-27 | Last modified: | 2024-03-13 | 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
|
|
6W58
| hPGDS complexed with an aza-quinoline | Descriptor: | 7-(azetidin-1-yl)-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,6-naphthyridine-3-carboxamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase | Authors: | Elkins, P.A, Ward, P. | Deposit date: | 2020-03-12 | Release date: | 2020-11-04 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.395 Å) | Cite: | The exploration of aza-quinolines as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors with low brain exposure. Bioorg.Med.Chem., 28, 2020
|
|
4XJS
| Human CD38 complexed with inhibitor 1 [6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide] | Descriptor: | 5-O-phosphono-alpha-D-ribofuranose, 6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide, ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 | Authors: | Shewchuk, L.M, Deaton, D, Stewart, E. | Deposit date: | 2015-01-09 | Release date: | 2015-08-26 | Last modified: | 2023-09-27 | 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
|
|
6W8H
| H-PGDS complexed with inhibitor 1Y | Descriptor: | 1,2-ETHANEDIOL, 7-cyclopropyl-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide, GLUTATHIONE, ... | Authors: | Shewchuk, L.M, Ward, P. | Deposit date: | 2020-03-20 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | The exploration of aza-quinolines as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors with low brain exposure. Bioorg.Med.Chem., 28, 2020
|
|
3DCT
| FXR with SRC1 and GW4064 | Descriptor: | 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid, Bile acid receptor, Nuclear receptor coactivator 1 | Authors: | Williams, S.P, Madauss, K.P. | Deposit date: | 2008-06-04 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | 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
|
|
7JR6
| H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors | Descriptor: | 1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ... | Authors: | Nolte, R.T, Somers, D.O, Gampe, R.T. | Deposit date: | 2020-08-11 | Release date: | 2021-05-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors. Bioorg.Med.Chem.Lett., 47, 2021
|
|
7JR8
| H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLUTATHIONE, ... | Authors: | Nolte, R.T, Somers, D.O, Gampe, R.T. | Deposit date: | 2020-08-11 | Release date: | 2021-05-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors. Bioorg.Med.Chem.Lett., 47, 2021
|
|
6ZTC
| CRYSTAL STRUCTURE OF PROSTAGLANDIN D2 SYNTHASE IN COMPLEX WITH FRAGMENT 1A AT 1.84A RESOLUTION. | Descriptor: | 1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one, GLUTATHIONE, GLYCEROL, ... | Authors: | Somers, D.O. | Deposit date: | 2020-07-17 | Release date: | 2021-07-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors. Bioorg.Med.Chem.Lett., 47, 2021
|
|
3HC5
| FXR with SRC1 and GSK826 | Descriptor: | 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | Authors: | Williams, S.P, Madauss, K.P. | Deposit date: | 2009-05-05 | Release date: | 2009-07-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | FXR agonist activity of conformationally constrained analogs of GW 4064. Bioorg.Med.Chem.Lett., 19, 2009
|
|
3DCU
| FXR with SRC1 and GSK8062 | Descriptor: | 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid, Bile acid receptor, Nuclear receptor coactivator 1 | Authors: | Williams, S.P, Madauss, K.P. | Deposit date: | 2008-06-04 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | 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
|
|
3HC6
| FXR with SRC1 and GSK088 | Descriptor: | 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | Authors: | Williams, S.P, Madauss, K.P. | Deposit date: | 2009-05-05 | Release date: | 2009-07-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | FXR agonist activity of conformationally constrained analogs of GW 4064. Bioorg.Med.Chem.Lett., 19, 2009
|
|
3RVF
| FXR with SRC1 and GSK2034 | Descriptor: | 5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | Authors: | Williams, S.P, Madauss, K.P. | Deposit date: | 2011-05-06 | Release date: | 2011-09-21 | Last modified: | 2024-02-28 | 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
|
|