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1EFY
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BU of 1efy by Molmil
CRYSTAL STRUCTURE OF THE CATALYTIC FRAGMENT OF POLY (ADP-RIBOSE) POLYMERASE COMPLEXED WITH A BENZIMIDAZOLE INHIBITOR
Descriptor: 2-(3'-METHOXYPHENYL) BENZIMIDAZOLE-4-CARBOXAMIDE, POLY (ADP-RIBOSE) POLYMERASE
Authors:White, A.W, Almassy, R, Calvert, A.H, Curtin, N.J, Griffin, R.J, Hostomsky, Z, Maegley, K, Newell, D.R, Srinivasan, S, Golding, B.T.
Deposit date:2000-02-10
Release date:2001-01-17
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Resistance-modifying agents. 9. Synthesis and biological properties of benzimidazole inhibitors of the DNA repair enzyme poly(ADP-ribose) polymerase.
J.Med.Chem., 43, 2000
3RLR
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BU of 3rlr by Molmil
Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Descriptor: 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Heat shock protein HSP 90-alpha, PHOSPHATE ION
Authors:Kung, P.-P, Sinnema, P.-J, Richardson, P, Hickey, M.J, Gajiwala, K.S, Wang, F, Huang, B, McClellan, G, Wang, J, Maegley, K, Bergqvist, S, Mehta, P.P, Kania, R.
Deposit date:2011-04-20
Release date:2011-06-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone.
Bioorg.Med.Chem.Lett., 21, 2011
3RLQ
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BU of 3rlq by Molmil
Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5- carbonitrile
Descriptor: 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Heat shock protein HSP 90-alpha, PHOSPHATE ION
Authors:Kung, P.-P, Sinnema, P.-J, Richardson, P, Hickey, M.J, Gajiwala, K.S, Wang, F, Huang, B, McClellan, G, Wang, J, Maegley, K, Bergqvist, S, Mehta, P.P, Kania, R.
Deposit date:2011-04-20
Release date:2011-06-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone.
Bioorg.Med.Chem.Lett., 21, 2011
3RLP
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BU of 3rlp by Molmil
Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine
Descriptor: 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine, Heat shock protein HSP 90-alpha, PHOSPHATE ION
Authors:Kung, P.-P, Sinnema, P.-J, Richardson, P, Hickey, M.J, Gajiwala, K.S, Wang, F, Huang, B, McClellan, G, Wang, J, Maegley, K, Bergqvist, S, Mehta, P.P, Kania, R.
Deposit date:2011-04-20
Release date:2011-06-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone.
Bioorg.Med.Chem.Lett., 21, 2011
3K2P
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BU of 3k2p by Molmil
HIV-1 Reverse Transcriptase Isolated RnaseH Domain with the Inhibitor beta-thujaplicinol Bound at the Active Site
Descriptor: 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one, MANGANESE (II) ION, Reverse Transcriptase
Authors:Pauly, T.A, Himmel, D.M, Maegley, K, Arnold, E.
Deposit date:2009-09-30
Release date:2010-02-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Structure of HIV-1 reverse transcriptase with the inhibitor beta-Thujaplicinol bound at the RNase H active site.
Structure, 17, 2009
8DD5
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BU of 8dd5 by Molmil
Crystal structure of KAT6A in complex with inhibitor CTx-648 (PF-9363)
Descriptor: 2,6-dimethoxy-N-{4-methoxy-6-[(1H-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}benzene-1-sulfonamide, Histone acetyltransferase KAT6A, ZINC ION
Authors:Greasley, S.E, Johnson, E, Brodsky, O.
Deposit date:2022-06-17
Release date:2023-07-05
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Targeting KAT6A/KAT6B dependencies in breast cancer with a novel selective, orally bioavailable KAT6 inhibitor, CTx-648/PF-9363
To Be Published
5WHR
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BU of 5whr by Molmil
Discovery of a novel and selective IDO-1 inhibitor PF-06840003 and its characterization as a potential clinical candidate.
Descriptor: (3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Greasley, S.E, Kaiser, S.E, Feng, J.L, Stewart, A.
Deposit date:2017-07-18
Release date:2017-12-27
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Discovery of a Novel and Selective Indoleamine 2,3-Dioxygenase (IDO-1) Inhibitor 3-(5-Fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione (EOS200271/PF-06840003) and Its Characterization as a Potential Clinical Candidate.
J. Med. Chem., 60, 2017
3R4M
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BU of 3r4m by Molmil
Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
Descriptor: 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE, Heat shock protein HSP 90-alpha
Authors:Almassy, R.J.
Deposit date:2011-03-17
Release date:2011-04-27
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
J.Med.Chem., 54, 2011
4HZS
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BU of 4hzs by Molmil
Crystal structure of Ack1 kinase domain with C-terminal SH3 domain
Descriptor: Activated CDC42 kinase 1
Authors:Gajiwala, K.S.
Deposit date:2012-11-15
Release date:2013-02-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.23 Å)
Cite:Ack1: activation and regulation by allostery.
Plos One, 8, 2013
4HZR
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BU of 4hzr by Molmil
Crystal structure of Ack1 kinase domain
Descriptor: 1,2-ETHANEDIOL, Activated CDC42 kinase 1, CHLORIDE ION, ...
Authors:Gajiwala, K.S.
Deposit date:2012-11-15
Release date:2013-02-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Ack1: activation and regulation by allostery.
Plos One, 8, 2013
4JPG
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BU of 4jpg by Molmil
2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as Novel PKM2 Activators
Descriptor: 1,6-di-O-phosphono-beta-D-fructofuranose, 2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one, Pyruvate kinase isozymes M1/M2
Authors:Greasley, S.E, Hickey, M, Phonephaly, H, Cronin, C.
Deposit date:2013-03-19
Release date:2013-05-22
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Discovery of 2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as novel PKM2 activators.
Bioorg.Med.Chem.Lett., 23, 2013
3R4N
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BU of 3r4n by Molmil
Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
Descriptor: 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine, Heat shock protein HSP 90-alpha
Authors:Gajiwala, K.S.
Deposit date:2011-03-17
Release date:2011-04-27
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
J.Med.Chem., 54, 2011
3R4O
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BU of 3r4o by Molmil
Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
Descriptor: 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide, Heat shock protein HSP 90-alpha
Authors:Gajiwala, K.S.
Deposit date:2011-03-17
Release date:2011-04-27
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
J.Med.Chem., 54, 2011
3R4P
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BU of 3r4p by Molmil
Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
Descriptor: 2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide, Heat shock protein HSP 90-alpha, PHOSPHATE ION
Authors:Gajiwala, K.S.
Deposit date:2011-03-17
Release date:2011-04-27
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
J.Med.Chem., 54, 2011

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