Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
2WPA
DownloadVisualize
BU of 2wpa by Molmil
Optimisation of 6,6-Dimethyl Pyrrolo 3,4-c pyrazoles: Identification of PHA-793887, a Potent CDK Inhibitor Suitable for Intravenous Dosing
Descriptor: CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)CARBONYL]-1,4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-YL}-3-METHYLBUTANAMIDE, ...
Authors:Brasca, M.G, Albanese, C, Alzani, R, Amici, R, Avanzi, N, Ballinari, D, Bischoff, J, Borghi, D, Casale, E, Croci, V, Fiorentini, F, Isacchi, A, Mercurio, C, Nesi, M, Orsini, P, Pastori, W, Pesenti, E, Pevarello, P, Roussel, P, Varasi, M, Volpi, D, Vulpetti, A, Ciomei, M.
Deposit date:2009-08-03
Release date:2010-02-23
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Optimization of 6,6-Dimethyl Pyrrolo[3,4-C]Pyrazoles: Identification of Pha-793887, a Potent Cdk Inhibitor Suitable for Intravenous Dosing.
Bioorg.Med.Chem., 18, 2010
4ZZY
DownloadVisualize
BU of 4zzy by Molmil
Structure of human PARP2 catalytic domain bound to an isoindolinone inhibitor
Descriptor: 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 2
Authors:Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A.
Deposit date:2015-04-15
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
4ZZX
DownloadVisualize
BU of 4zzx by Molmil
Structure of PARP2 catalytic domain bound to an isoindolinone inhibitor
Descriptor: 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 2
Authors:Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A.
Deposit date:2015-04-15
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
4ZZZ
DownloadVisualize
BU of 4zzz by Molmil
Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor
Descriptor: 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, GLYCEROL, POLY [ADP-RIBOSE] POLYMERASE 1, ...
Authors:Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A.
Deposit date:2015-04-15
Release date:2015-08-12
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
5A00
DownloadVisualize
BU of 5a00 by Molmil
Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor
Descriptor: 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 1, SULFATE ION
Authors:Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A.
Deposit date:2015-04-15
Release date:2015-08-12
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
6I8T
DownloadVisualize
BU of 6i8t by Molmil
THE CATALYTIC FRAGMENT OF POLY(ADP-RIBOSE) POLYMERASE COMPLEXED WITH AN ISOINDOLINONE INHIBITOR
Descriptor: (1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide, Poly [ADP-ribose] polymerase 1
Authors:Casale, E, Papeo, G, Montagnoli, A.
Deposit date:2018-11-21
Release date:2019-05-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of Stereospecific PARP-1 Inhibitor Isoindolinone NMS-P515.
Acs Med.Chem.Lett., 10, 2019
6I8M
DownloadVisualize
BU of 6i8m by Molmil
THE CATALYTIC FRAGMENT OF POLY(ADP-RIBOSE) POLYMERASE COMPLEXED WITH ISOINDOLINONE INHIBITOR
Descriptor: (1~{S})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide, Poly [ADP-ribose] polymerase 1
Authors:Casale, E, Papeo, G, Montagnoli, A.
Deposit date:2018-11-20
Release date:2019-05-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of Stereospecific PARP-1 Inhibitor Isoindolinone NMS-P515.
Acs Med.Chem.Lett., 10, 2019
3KB7
DownloadVisualize
BU of 3kb7 by Molmil
Crystal structure of Polo-like kinase 1 in complex with a pyrazoloquinazoline inhibitor
Descriptor: 8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide, L(+)-TARTARIC ACID, Serine/threonine-protein kinase PLK1, ...
Authors:Bossi, R.T, Bertrand, J.A.
Deposit date:2009-10-20
Release date:2010-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Identification of 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivatives as a new class of orally and selective Polo-like kinase 1 inhibitors
J.Med.Chem., 53, 2010
7NB1
DownloadVisualize
BU of 7nb1 by Molmil
Crystal structure of human choline alpha in complex with an inhibitor
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide, Choline kinase alpha
Authors:Casale, E, Fasolini, M.
Deposit date:2021-01-25
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Identification of unprecedented ATP-competitive choline kinase inhibitors.
Bioorg.Med.Chem.Lett., 51, 2021
7NB3
DownloadVisualize
BU of 7nb3 by Molmil
Crystal structure of human choline alpha in complex with an inhibitor
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide, Choline kinase alpha, ...
Authors:Casale, E, Fasolini, M.
Deposit date:2021-01-25
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification of unprecedented ATP-competitive choline kinase inhibitors.
Bioorg.Med.Chem.Lett., 51, 2021
7NB2
DownloadVisualize
BU of 7nb2 by Molmil
Crystal structure of human choline alpha in complex with an inhibitor
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide, Choline kinase alpha, ...
Authors:Casale, E, Fasolini, M.
Deposit date:2021-01-25
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Identification of unprecedented ATP-competitive choline kinase inhibitors.
Bioorg.Med.Chem.Lett., 51, 2021

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon