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8Q6F
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BU of 8q6f by Molmil
HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 4)
Descriptor: 1,2-ETHANEDIOL, 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine, GLYCEROL, ...
Authors:Somers, D.O.
Deposit date:2023-08-11
Release date:2023-12-13
Method:X-RAY DIFFRACTION (1.506 Å)
Cite:Covalent targeting of non-cysteine residues in PI4KIII beta.
Rsc Chem Biol, 4, 2023
8Q6G
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BU of 8q6g by Molmil
HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 8)
Descriptor: 1,2-ETHANEDIOL, 3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine, MAGNESIUM ION, ...
Authors:Somers, D.O.
Deposit date:2023-08-11
Release date:2023-12-13
Method:X-RAY DIFFRACTION (1.541 Å)
Cite:Covalent targeting of non-cysteine residues in PI4KIII beta.
Rsc Chem Biol, 4, 2023
7RSP
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BU of 7rsp by Molmil
Structure of the VPS34 kinase domain with compound 14
Descriptor: (7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3
Authors:Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M.
Deposit date:2021-08-11
Release date:2021-11-24
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
7RSV
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BU of 7rsv by Molmil
Structure of the VPS34 kinase domain with compound 5
Descriptor: (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3, ...
Authors:Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M.
Deposit date:2021-08-11
Release date:2021-11-24
Last modified:2022-09-14
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
7OI4
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BU of 7oi4 by Molmil
mPI3Kd in complex with compound 12
Descriptor: N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Petersen, J.
Deposit date:2021-05-11
Release date:2021-07-14
Last modified:2021-09-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
7OIJ
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BU of 7oij by Molmil
mPI3Kd in complex with an inhibitor
Descriptor: 6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, SODIUM ION, ...
Authors:Petersen, J.
Deposit date:2021-05-11
Release date:2021-07-14
Last modified:2021-09-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
7RSJ
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BU of 7rsj by Molmil
Structure of the VPS34 kinase domain with compound 14
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide, ...
Authors:Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M.
Deposit date:2021-08-11
Release date:2021-11-24
Last modified:2022-09-14
Method:X-RAY DIFFRACTION (1.881 Å)
Cite:Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
4WTV
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BU of 4wtv by Molmil
Crystal structure of the phosphatidylinositol 4-kinase IIbeta
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Phosphatidylinositol 4-kinase type 2-beta,Endolysin,Phosphatidylinositol 4-kinase type 2-beta
Authors:Klima, M, Baumlova, A, Chalupska, D, Boura, E.
Deposit date:2014-10-30
Release date:2015-07-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The high-resolution crystal structure of phosphatidylinositol 4-kinase II beta and the crystal structure of phosphatidylinositol 4-kinase II alpha containing a nucleoside analogue provide a structural basis for isoform-specific inhibitor design.
Acta Crystallogr.,Sect.D, 71, 2015
6TNR
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BU of 6tnr by Molmil
PI3K delta in complex with N[5(7{2[4(2hydroxypropan2yl)piperidin1 yl]ethoxy}1,3dihydro2benzofuran5yl)2 methoxypyridin3yl]methanesulfonamide
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide
Authors:Convery, M.A, Rowland, P, Henley, Z.A, Barton, N, Down, K.
Deposit date:2019-12-10
Release date:2020-01-01
Last modified:2021-09-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Optimization of Orally Bioavailable PI3K delta Inhibitors and Identification of Vps34 as a Key Selectivity Target.
J.Med.Chem., 63, 2020
6HI2
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BU of 6hi2 by Molmil
PI3 Kinase Delta in complex with 3{6[(1S,6R)3oxabicyclo[4.1.0]heptan6yl]pyridin2yl}phenol
Descriptor: 3-[6-[(1~{S},6~{R})-3-oxabicyclo[4.1.0]heptan-6-yl]pyridin-2-yl]phenol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Convery, M.A, Summers, D, Peace, S.
Deposit date:2018-08-29
Release date:2019-09-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A theoretical and experimental investigation into the conformational bias of aryl cyclopropylpyrans, novel bioisosteres for N-aryl morpholines.
to be published
2WXH
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BU of 2wxh by Molmil
The crystal structure of the murine class IA PI 3-kinase p110delta in complex with SW14.
Descriptor: 2-{[4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM
Authors:Berndt, A, Miller, S, Williams, O, Lee, D.D, Houseman, B.T, Pacold, J.I, Gorrec, F, Hon, W.-C, Liu, Y, Rommel, C, Gaillard, P, Ruckle, T, Schwarz, M.K, Shokat, K.M, Shaw, J.P, Williams, R.L.
Deposit date:2009-11-09
Release date:2010-01-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The P110D Structure: Mechanisms for Selectivity and Potency of New Pi(3)K Inhibitors
Nat.Chem.Biol., 6, 2010
2WXF
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BU of 2wxf by Molmil
The crystal structure of the murine class IA PI 3-kinase p110delta in complex with PIK-39.
Descriptor: 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM
Authors:Berndt, A, Miller, S, Williams, O, Lee, D.D, Houseman, B.T, Pacold, J.I, Gorrec, F, Hon, W.-C, Liu, Y, Rommel, C, Gaillard, P, Ruckle, T, Schwarz, M.K, Shokat, K.M, Shaw, J.P, Williams, R.L.
Deposit date:2009-11-09
Release date:2010-01-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The P110D Structure: Mechanisms for Selectivity and Potency of New Pi(3)K Inhibitors
Nat.Chem.Biol., 6, 2010
5NCY
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BU of 5ncy by Molmil
mPI3Kd IN COMPLEX WITH inh1
Descriptor: 1,2-ETHANEDIOL, 4-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ...
Authors:Petersen, J.
Deposit date:2017-03-06
Release date:2017-06-21
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design and Synthesis of Soluble and Cell-Permeable PI3K delta Inhibitors for Long-Acting Inhaled Administration.
J. Med. Chem., 60, 2017
4UWH
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BU of 4uwh by Molmil
Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors
Descriptor: (8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SODIUM ION
Authors:Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B.
Deposit date:2014-08-12
Release date:2014-11-26
Last modified:2015-01-21
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
5NCZ
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BU of 5ncz by Molmil
mPI3Kd IN COMPLEX WITH inh1
Descriptor: 1,2-ETHANEDIOL, 4-azanyl-6-[[(1~{S})-1-[6-[3-[(dimethylamino)methyl]phenyl]-3-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Petersen, J.
Deposit date:2017-03-06
Release date:2017-06-21
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Design and Synthesis of Soluble and Cell-Permeable PI3K delta Inhibitors for Long-Acting Inhaled Administration.
J. Med. Chem., 60, 2017
8Q6H
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BU of 8q6h by Molmil
HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 11)
Descriptor: 1,2-ETHANEDIOL, 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine, MAGNESIUM ION, ...
Authors:Somers, D.O.
Deposit date:2023-08-11
Release date:2023-12-13
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Covalent targeting of non-cysteine residues in PI4KIII beta.
Rsc Chem Biol, 4, 2023
7OIL
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BU of 7oil by Molmil
mPI3Kd in complex with compound 58
Descriptor: 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, SODIUM ION
Authors:Petersen, J.
Deposit date:2021-05-11
Release date:2021-07-14
Last modified:2021-09-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
8EXL
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BU of 8exl by Molmil
Crystal structure of PI3K-alpha in complex with taselisib
Descriptor: 2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E.
Deposit date:2022-10-25
Release date:2022-11-30
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (1.989 Å)
Cite:Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
2WXL
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BU of 2wxl by Molmil
The crystal structure of the murine class IA PI 3-kinase p110delta in complex with ZSTK474.
Descriptor: 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1H-benzimidazole, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM
Authors:Berndt, A, Miller, S, Williams, O, Lee, D.D, Houseman, B.T, Pacold, J.I, Gorrec, F, Hon, W.-C, Liu, Y, Rommel, C, Gaillard, P, Ruckle, T, Schwarz, M.K, Shokat, K.M, Shaw, J.P, Williams, R.L.
Deposit date:2009-11-09
Release date:2010-01-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:The P110D Structure: Mechanisms for Selectivity and Potency of New Pi(3)K Inhibitors
Nat.Chem.Biol., 6, 2010
6FTN
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BU of 6ftn by Molmil
mPI3Kd IN COMPLEX WITH AZ2
Descriptor: Phosphor inositol 3 kinase, ~{N}-[5-[2-[(1~{S})-1-cyclopropylethyl]-7-methyl-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
Authors:Petersen, J.
Deposit date:2018-02-22
Release date:2018-06-20
Last modified:2018-07-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Highly Isoform Selective Orally Bioavailable Phosphoinositide 3-Kinase (PI3K)-gamma Inhibitors.
J. Med. Chem., 61, 2018
2WXG
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BU of 2wxg by Molmil
The crystal structure of the murine class IA PI 3-kinase p110delta in complex with SW13.
Descriptor: 2-{[4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM
Authors:Berndt, A, Miller, S, Williams, O, Lee, D.D, Houseman, B.T, Pacold, J.I, Gorrec, F, Hon, W.-C, Liu, Y, Rommel, C, Gaillard, P, Ruckle, T, Schwarz, M.K, Shokat, K.M, Shaw, J.P, Williams, R.L.
Deposit date:2009-11-09
Release date:2010-01-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:The P110D Structure: Mechanisms for Selectivity and Potency of New Pi(3)K Inhibitors
Nat.Chem.Biol., 6, 2010
1E8Y
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Structure determinants of phosphoinositide 3-kinase inhibition by wortmannin, LY294002, quercetin, myricetin and staurosporine
Descriptor: PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT
Authors:Walker, E.H, Pacold, M.E, Perisic, O, Stephens, L, Hawkins, P.T, Wymann, M.P, Williams, R.L.
Deposit date:2000-10-03
Release date:2000-11-17
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Determinations of Phosphoinositide 3-Kinase Inhibition by Wortmannin, Ly294002, Quercetin, Myricetin and Staurosporine
Mol.Cell, 6, 2000
1E7U
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BU of 1e7u by Molmil
Structure determinants of phosphoinositide 3-kinase inhibition by wortmannin, LY294002, quercetin, myricetin and staurosporine
Descriptor: (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4, 3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT
Authors:Walker, E.H, Perisic, O, Ried, C, Stephens, L, Williams, R.L.
Deposit date:2000-09-08
Release date:2000-11-17
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Determinations of Phosphoinositide 3-Kinase Inhibition by Wortmannin, Ly294002, Quercetin, Myricetin and Staurosporine
Mol.Cell, 6, 2000
6AUD
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BU of 6aud by Molmil
PI3K-gamma K802T in complex with Cpd 8 10-((1-(tert-butyl)piperidin-4-yl)sulfinyl)-2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine
Descriptor: 10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M, Ultsch, M.
Deposit date:2017-08-31
Release date:2017-11-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.015 Å)
Cite:Design of Selective Benzoxazepin PI3K delta Inhibitors Through Control of Dihedral Angles.
ACS Med Chem Lett, 8, 2017
6Q6Y
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PI3K delta in complex with N(2chloro5phenylpyridin3yl)benzenesulfonamide
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-(2-chloranyl-5-phenyl-pyridin-3-yl)benzenesulfonamide
Authors:Convery, M.A, Rowland, P, Down, K, Barton, N.
Deposit date:2018-12-12
Release date:2018-12-26
Last modified:2021-09-29
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach.
J.Med.Chem., 61, 2018

217705

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