Author results

4JV7
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CO-CRYSTAL STRUCTURE OF MDM2 WITH INHIBITOR (2S,5R,6S)-2-BENZYL-5,6-BIS(4-BROMOPHENYL)-4-METHYLMORPHOLIN-3-ONE
Descriptor:E3 ubiquitin-protein ligase Mdm2, (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one, SULFATE ION
Authors:Huang, X., Gonzalez-Lopez de Turiso, F., Sun, D., Yosup, R., Bartberger, M.D., Beck, H.P., Cannon, J., Shaffer, P., Oliner, J.D., Olson, S.H., Medina, J.C.
Deposit date:2013-03-25
Release date:2013-05-01
Last modified:2013-06-05
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013
4JV9
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CO-CRYSTAL STRUCTURE OF MDM2 WITH INHIBITOR (2S,5R,6S)-2-BENZYL-5,6-BIS(4-CHLOROPHENYL)-4-METHYLMORPHOLIN-3-ONE
Descriptor:E3 ubiquitin-protein ligase Mdm2, (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one, SULFATE ION
Authors:Huang, X., Gonzalez-Lopez de Turiso, F., Sun, D., Yosup, R., Bartberger, M.D., Beck, H.P., Cannon, J., Shaffer, P., Oliner, J.D., Olson, S.H., Medina, J.C.
Deposit date:2013-03-25
Release date:2013-05-01
Last modified:2013-06-05
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013
4JVE
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CO-CRYSTAL STRUCTURE OF MDM2 WITH INHIBITOR (2R,3E)-2-[(2S,3R,6S)-2,3-BIS(4-CHLOROPHENYL)-6-(4-FLUOROBENZYL)-5-OXOMORPHOLIN-4-YL]PENT-3-ENOIC ACID
Descriptor:E3 ubiquitin-protein ligase Mdm2, (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid
Authors:Huang, X., Gonzalez-Lopez de Turiso, F., Sun, D., Yosup, R., Bartberger, M.D., Beck, H.P., Cannon, J., Shaffer, P., Oliner, J.D., Olson, S.H., Medina, J.C.
Deposit date:2013-03-25
Release date:2013-05-01
Last modified:2013-06-05
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013
4JVR
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CO-CRYSTAL STRUCTURE OF MDM2 WITH INHIBITOR (2'S,3R,4'S,5'R)-N-(2-AMINOETHYL)-6-CHLORO-4'-(3-CHLORO-2-FLUOROPHENYL)-2'-(2,2-DIMETHYLPROPYL)-2-OXO-1,2-DIHYDROSPIRO[INDOLE-3,3'-PYRROLIDINE]-5'-CARBOXAMIDE
Descriptor:E3 ubiquitin-protein ligase Mdm2, (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
Authors:Huang, X., Gonzalez-Lopez de Turiso, F., Sun, D., Yosup, R., Bartberger, M.D., Beck, H.P., Cannon, J., Shaffer, P., Oliner, J.D., Olson, S.H., Medina, J.C.
Deposit date:2013-03-26
Release date:2013-05-01
Last modified:2013-06-05
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013
6DXK
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GLUCOCORTICOID RECEPTOR IN COMPLEX WITH COMPOUND 11
Descriptor:Glucocorticoid receptor, (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
Authors:Rew, Y., Du, X., Eksterowicz, J., Zhou, H., Jahchan, N., Zhu, L., Yan, X., Kawai, H., McGee, L.R., Medina, J.C., Huang, T., Chen, C., Zavorotinskaya, T., Sutimantanapi, D., Waszczuk, J., Jackson, E., Huang, E., Ye, Q., Fantin, V.R., Daqing, S.
Deposit date:2018-06-29
Release date:2018-10-03
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Discovery of a Potent and Selective Steroidal Glucocorticoid Receptor Antagonist (ORIC-101).
J. Med. Chem., 61, 2018
4ERE
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CRYSTAL STRUCTURE OF MDM2 (17-111) IN COMPLEX WITH COMPOUND 23
Descriptor:E3 ubiquitin-protein ligase Mdm2, [(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]acetic acid, SULFATE ION
Authors:Huang, X.
Deposit date:2012-04-20
Release date:2012-05-23
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-based design of novel inhibitors of the MDM2-p53 interaction.
J.Med.Chem., 55, 2012
4ERF
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CRYSTAL STRUCTURE OF MDM2 (17-111) IN COMPLEX WITH COMPOUND 29 (AM-8553)
Descriptor:E3 ubiquitin-protein ligase Mdm2, {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
Authors:Huang, X.
Deposit date:2012-04-20
Release date:2012-05-23
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design of novel inhibitors of the MDM2-p53 interaction.
J.Med.Chem., 55, 2012
4FJY
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CRYSTAL STRUCTURE OF PI3K-GAMMA IN COMPLEX WITH QUINOLINE-INDOLINE INHIBITOR 24F
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, 4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol-1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline
Authors:Whittington, D.A., Tang, J., Yakowec, P.
Deposit date:2012-06-12
Release date:2012-10-24
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery and in Vivo Evaluation of Dual PI3K-beta/delta inhibitors
J.Med.Chem., 55, 2012
4FJZ
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CRYSTAL STRUCTURE OF PI3K-GAMMA IN COMPLEX WITH PYRROLO-PYRIDINE INHIBITOR 63
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, 1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]
Authors:Whittington, D.A., Tang, J., Yakowec, P.
Deposit date:2012-06-12
Release date:2012-10-24
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery and in Vivo Evaluation of Dual PI3K-beta/delta inhibitors
J.Med.Chem., 55, 2012
4JWR
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CO-CRYSTAL STRUCTURE OF MDM2 WITH INHIBITOR {(2S,5R,6S)-6-(3-CHLOROPHENYL)-5-(4-CHLOROPHENYL)-4-[(2S)-1-HYDROXYBUTAN-2-YL]-3-OXOMORPHOLIN-2-YL}ACETIC ACID
Descriptor:E3 ubiquitin-protein ligase Mdm2, {(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid
Authors:Shaffer, P.L.
Deposit date:2013-03-27
Release date:2013-05-01
Last modified:2013-06-05
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013
4O9S
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CRYSTAL STRUCTURE OF RETINOL-BINDING PROTEIN 4 (RBP4)IN COMPLEX WITH A NON-RETINOID LIGAND
Descriptor:Retinol-binding protein 4, 1-[4-(8lambda~4~-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone, 1,2-ETHANEDIOL, ...
Authors:Wang, Z., Johnstone, S., Walker, N.P.
Deposit date:2014-01-02
Release date:2014-07-02
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-assisted discovery of the first non-retinoid ligands for Retinol-Binding Protein 4.
Bioorg.Med.Chem.Lett., 24, 2014
4OAS
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CO-CRYSTAL STRUCTURE OF MDM2 (17-111) IN COMPLEX WITH COMPOUND 25
Descriptor:E3 ubiquitin-protein ligase Mdm2, [(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid, SULFATE ION
Authors:Huang, X.
Deposit date:2014-01-06
Release date:2014-02-19
Last modified:2014-03-12
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of AMG 232, a Potent, Selective, and Orally Bioavailable MDM2-p53 Inhibitor in Clinical Development.
J.Med.Chem., 57, 2014
4OBA
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CO-CRYSTAL STRUCTURE OF MDM2 WITH INHIBITOR COMPOUND 4
Descriptor:E3 ubiquitin-protein ligase Mdm2, [(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
Authors:Shaffer, P.L., Huang, X., Yakowec, P., Long, A.M.
Deposit date:2014-01-07
Release date:2014-03-19
Last modified:2014-04-09
Method:X-RAY DIFFRACTION (1.602 Å)
Cite:Selective and Potent Morpholinone Inhibitors of the MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 57, 2014
4OCC
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CO-CRYSTAL STRUCTURE OF MDM2(17-111) IN COMPLEX WITH COMPOUND 48
Descriptor:E3 ubiquitin-protein ligase Mdm2, [(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
Authors:Huang, X.
Deposit date:2014-01-08
Release date:2014-04-02
Last modified:2014-06-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
4ODE
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CO-CRYSTAL STRUCTURE OF MDM2 WITH INHIBITOR COMPOUND 4
Descriptor:E3 ubiquitin-protein ligase Mdm2, (2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid, SULFATE ION
Authors:Shaffer, P.L., Huang, X., Yakowec, P., Long, A.M.
Deposit date:2014-01-10
Release date:2014-04-02
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
4ODF
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CO-CRYSTAL STRUCTURE OF MDM2 WITH INHIBITOR COMPOUND 47
Descriptor:E3 ubiquitin-protein ligase Mdm2, 6-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
Authors:Shaffer, P.L., Huang, X., Yakowec, P., Long, A.M.
Deposit date:2014-01-10
Release date:2014-04-02
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.2006 Å)
Cite:Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
4OGN
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CO-CRYSTAL STRUCTURE OF MDM2 WITH INHBITOR COMPOUND 3
Descriptor:E3 ubiquitin-protein ligase Mdm2, 6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic acid, SULFATE ION
Authors:Shaffer, P.L., Huang, X., Yakowec, P., Long, A.M.
Deposit date:2014-01-16
Release date:2014-04-02
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.377 Å)
Cite:Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
4OGT
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CO-CRYSTAL STRUCTURE OF MDM2 WITH INHBITOR COMPOUND 46
Descriptor:E3 ubiquitin-protein ligase Mdm2, 6-{[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid, SULFATE ION
Authors:Shaffer, P.L., Huang, X., Yakowec, P., Long, A.M.
Deposit date:2014-01-16
Release date:2014-04-02
Last modified:2014-06-18
Method:X-RAY DIFFRACTION (1.5361 Å)
Cite:Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
4OGV
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CO-CRYSTAL STRUCTURE OF MDM2 WITH INHIBITOR COMPOUND 49
Descriptor:E3 ubiquitin-protein ligase Mdm2, [(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
Authors:Shaffer, P.L., Huang, X., Yakowec, P., Long, A.M.
Deposit date:2014-01-16
Release date:2014-04-02
Last modified:2014-06-18
Method:X-RAY DIFFRACTION (2.197 Å)
Cite:Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
4PSQ
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CRYSTAL STRUCTURE OF RETINOL-BINDING PROTEIN 4 (RBP4) IN COMPLEX WITH A NON-RETINOID LIGAND
Descriptor:Retinol-binding protein 4, (1-benzyl-1H-imidazol-4-yl)[4-(2-chlorophenyl)piperazin-1-yl]methanone, PHOSPHATE ION, ...
Authors:Wang, Z., Johnstone, S., Walker, N.
Deposit date:2014-03-07
Release date:2014-07-02
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-assisted discovery of the first non-retinoid ligands for Retinol-Binding Protein 4.
Bioorg.Med.Chem.Lett., 24, 2014
4QO4
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CO-CRYSTAL STRUCTURE OF MDM2 (17-111) WITH COMPOUND 16, {(3R,5R,6S)-5-(3-CHLOROPHENYL)-6-(4-CHLOROPHENYL)-1-[(1S)-1-(6-CYCLOPROPYLPYRIDIN-2-YL)PROPYL]-3-METHYL-2-OXOPIPERIDIN-3-YL}ACETIC ACID
Descriptor:E3 ubiquitin-protein ligase Mdm2, {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
Authors:Huang, X.
Deposit date:2014-06-19
Release date:2014-07-16
Last modified:2014-09-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of Potent and Simplified Piperidinone-Based Inhibitors of the MDM2-p53 Interaction.
ACS Med Chem Lett, 5, 2014
4QOC
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CRYSTAL STRUCTURE OF COMPOUND 16 BOUND TO MDM2(17-111), {(3R,5R,6S)-5-(3-CHLOROPHENYL)-6-(4-CHLOROPHENYL)-1-[(1S)-1-CYCLOPROPYL-2-(PYRROLIDIN-1-YLSULFONYL)ETHYL]-3-METHYL-2-OXOPIPERIDIN-3-YL}ACETIC ACID
Descriptor:E3 ubiquitin-protein ligase Mdm2, {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(pyrrolidin-1-ylsulfonyl)ethyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
Authors:Huang, X.
Deposit date:2014-06-19
Release date:2015-05-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Optimization beyond AMG 232: discovery and SAR of sulfonamides on a piperidinone scaffold as potent inhibitors of the MDM2-p53 protein-protein interaction.
Bioorg.Med.Chem.Lett., 24, 2014
4TTH
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CRYSTAL STRUCTURE OF A CDK6/VCYCLIN COMPLEX WITH INHIBITOR BOUND
Descriptor:Cyclin homolog, Cyclin-dependent kinase 6, 9-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4,5]pyrrolo[1,2-d]pyrimidin-2-amine
Authors:Piper, D.E., Walker, N., Wang, Z.
Deposit date:2014-06-20
Release date:2014-08-06
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of AMG 925, a FLT3 and CDK4 dual kinase inhibitor with preferential affinity for the activated state of FLT3.
J.Med.Chem., 57, 2014
4WT2
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CO-CRYSTAL STRUCTURE OF MDM2 IN COMPLEX WITH AM-7209
Descriptor:E3 ubiquitin-protein ligase Mdm2, 4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid, SULFATE ION
Authors:Shaffer, P.L., Huang, X., Yakowec, P., Long, A.M.
Deposit date:2014-10-30
Release date:2014-12-03
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Discovery of AM-7209, a Potent and Selective 4-Amidobenzoic Acid Inhibitor of the MDM2-p53 Interaction.
J.Med.Chem., 57, 2014
4WWN
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CRYSTAL STRUCTURE OF HUMAN PI3K-GAMMA IN COMPLEX WITH (S)-N-(1-(7-FLUORO-2-(PYRIDIN-2-YL)QUINOLIN-3-YL)ETHYL)-9H-PURIN-6-AMINE AMG319 INHIBITOR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
Authors:Whittington, D.A., Tang, J., Yakowec, P.
Deposit date:2014-11-11
Release date:2014-12-17
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery and in Vivo Evaluation of (S)-N-(1-(7-Fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine (AMG319) and Related PI3K delta Inhibitors for Inflammation and Autoimmune Disease.
J.Med.Chem., 58, 2015
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