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3DY6
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BU of 3dy6 by Molmil
PPARdelta complexed with an anthranilic acid partial agonist
Descriptor: 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid, IODIDE ION, Peroxisome proliferator-activated receptor delta
Authors:Lambert, M.L, Xu, R, Shearer, B.G, Wilson, T.M.
Deposit date:2008-07-25
Release date:2008-10-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of a novel class of PPARdelta partial agonists
Bioorg.Med.Chem.Lett., 18, 2008
3PEQ
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BU of 3peq by Molmil
PPARd complexed with a phenoxyacetic acid partial agonist
Descriptor: IODIDE ION, Peroxisome proliferator-activated receptor delta, [(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid, ...
Authors:Lambert, M.H, Evans, K.A, Shearer, B.G, Wisnoski, D.D, Shi, D, Jin, J, Rivero, R.A, Sparks, S.M, Winegar, D.A, Billin, A.N, Britt, C, Way, J.M, Leesnitzer, L.M, Merrihew, R.V.
Deposit date:2010-10-27
Release date:2011-10-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Phenoxyacetic acid PPARd partial agonists for the treatment of type 2 diabetes: synthesis, optimization, and in vivo efficacy
Bioorg.Med.Chem.Lett., 21, 2011
1KKQ
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BU of 1kkq by Molmil
Crystal structure of the human PPAR-alpha ligand-binding domain in complex with an antagonist GW6471 and a SMRT corepressor motif
Descriptor: N-((2S)-2-({(1Z)-1-METHYL-3-OXO-3-[4-(TRIFLUOROMETHYL) PHENYL]PROP-1-ENYL}AMINO)-3-{4-[2-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE, NUCLEAR RECEPTOR CO-REPRESSOR 2, PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR
Authors:Xu, H.E, Stanley, T.B, Montana, V.G, Lambert, M.H, Shearer, B.G, Cobb, J.E, McKee, D.D, Galardi, C.M, Nolte, R.T, Parks, D.J.
Deposit date:2001-12-10
Release date:2002-02-20
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural basis for antagonist-mediated recruitment of nuclear co-repressors by PPARalpha.
Nature, 415, 2002
4XJS
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BU of 4xjs by Molmil
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
4XJT
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BU of 4xjt by Molmil
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
6W8H
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BU of 6w8h by Molmil
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
3S9S
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BU of 3s9s by Molmil
Ligand binding domain of PPARgamma complexed with a benzimidazole partial agonist
Descriptor: 1-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl]-1H-benzimidazole-5-carboxamide, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma
Authors:Lambert, M.H, Xu, R.X.
Deposit date:2011-06-02
Release date:2012-06-06
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of GSK1997132B a novel centrally penetrant benzimidazole PPARgamma partial agonist.
Bioorg.Med.Chem.Lett., 21, 2011
2POB
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BU of 2pob by Molmil
PPARgamma Ligand binding domain complexed with a farglitazar analogue gw4709
Descriptor: GLYCEROL, N-[(2S)-2-[(2-BENZOYLPHENYL)AMINO]-3-{4-[2-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL]ACETAMIDE, Peroxisome proliferator-activated receptor gamma
Authors:Nolte, R.T.
Deposit date:2007-04-26
Release date:2008-03-18
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Cocrystal structure guided array synthesis of PPARgamma inverse agonists
BIOORG.MED.CHEM.LETT., 17, 2007
6W58
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BU of 6w58 by Molmil
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:2024-03-06
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

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