Author results

2YBX
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CRYSTAL STRUCTURE OF HUMAN PHOSPHATIDYLINOSITOL-5-PHOSPHATE 4-KINASE TYPE-2 ALPHA
Descriptor:PHOSPHATIDYLINOSITOL-5-PHOSPHATE 4-KINASE TYPE-2 ALPHA, PHOSPHATE ION
Authors:Tresaugues, L., Moche, M., Arrowsmith, C.H., Berglund, H., Bountra, C., Collins, R., Edwards, A.M., Ekblad, T., Flodin, S., Graslund, S., Karlberg, T., Kotenyova, T., Kouznetsova, E., Nyman, T., Persson, C., Schuler, H., Siponen, M.I., Thorsell, A.G., Wahlberg, E., Weigelt, J., Nordlund, P.
Deposit date:2011-03-30
Release date:2012-01-25
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Crystal Structure of Human Phosphatidylinositol-5-Phosphate 4-Kinase Type-2 Alpha
To be Published
3Q90
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CRYSTAL STRUCTURE OF THE NTF2 DOMAIN OF RAS GTPASE-ACTIVATING PROTEIN-BINDING PROTEIN 1
Descriptor:Ras GTPase-activating protein-binding protein 1
Authors:Welin, M., Tresaugues, L., Arrowsmith, C.H., Berglund, H., Bountra, C., Collins, R., Edwards, A.M., Ekblad, T., Flodin, S., Flores, A., Graslund, S., Hammarstrom, M., Johansson, I., Karlberg, T., Kol, S., Kotenyova, T., Kouznetsova, E., Moche, M., Nyman, T., Persson, C., Schuler, H., Schutz, P., Siponen, M.I., Thorsell, A.G., Van Der Berg, S., Wahlberg, E., Weigelt, J., Nordlund, P., Structural Genomics Consortium (SGC)
Deposit date:2011-01-07
Release date:2011-02-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structure of the NTF2 domain of Ras GTPase-activating protein-binding protein 1
To be Published
3Q91
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CRYSTAL STRUCTURE OF HUMAN URIDINE DIPHOSPHATE GLUCOSE PYROPHOSPHATASE (NUDT14)
Descriptor:Uridine diphosphate glucose pyrophosphatase
Authors:Tresaugues, L., Siponen, M.I., Arrowsmith, C.H., Berglund, H., Bountra, C., Collins, R., Edwards, A.M., Ekblad, T., Flodin, S., Flores, A., Graslund, S., Hammarstrom, M., Johansson, I., Karlberg, T., Kol, S., Kotenyova, T., Kouznetsova, E., Moche, M., Nyman, T., Persson, C., Schuler, H., Schutz, P., Thorsell, A.G., Van Der Berg, S., Wahlberg, E., Weigelt, J., Welin, M., Nordlund, P., Structural Genomics Consortium (SGC)
Deposit date:2011-01-07
Release date:2011-02-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal Structure of Human Uridine Diphosphate Glucose Pyrophosphatase (NUDT14)
To be Published
3Q93
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CRYSTAL STRUCTURE OF HUMAN 8-OXO-DGTPASE (MTH1)
Descriptor:7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION, IMIDAZOLE, ...
Authors:Tresaugues, L., Siponen, M.I., Arrowsmith, C.H., Berglund, H., Bountra, C., Collins, R., Edwards, A.M., Ekblad, T., Flodin, S., Flores, A., Graslund, S., Hammarstrom, M., Johansson, I., Karlberg, T., Kol, S., Kotenyova, T., Kouznetsova, E., Moche, M., Nyman, T., Persson, C., Schuler, H., Schutz, P., Thorsell, A.G., Van Der Berg, S., Wahlberg, E., Weigelt, J., Welin, M., Nordlund, P., Structural Genomics Consortium (SGC)
Deposit date:2011-01-07
Release date:2011-03-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of Human 8-oxo-dGTPase (MTH1)
To be Published
3ZZW
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CRYSTAL STRUCTURE OF THE KINASE DOMAIN OF ROR2
Descriptor:TYROSINE-PROTEIN KINASE TRANSMEMBRANE RECEPTOR ROR2, CHLORIDE ION, SULFATE ION
Authors:Tresaugues, L., Moche, M., Arrowsmith, C.H., Berglund, H., Bountra, C., Edwards, A.M., Ekblad, T., Graslund, S., Karlberg, T., Nyman, T., Schuler, H., Thorsell, A.G., Weigelt, J., Nordlund, P., Structural Genomics Consortium (SGC)
Deposit date:2011-09-05
Release date:2011-09-14
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal Structure of the Kinase Domain of Ror2
To be Published
3SE2
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HUMAN POLY(ADP-RIBOSE) POLYMERASE 14 (PARP14/ARTD8) - CATALYTIC DOMAIN IN COMPLEX WITH 6(5H)-PHENANTHRIDINONE
Descriptor:Poly [ADP-ribose] polymerase 14, phenanthridin-6(5H)-one, GLYCEROL, ...
Authors:Karlberg, T., Schutz, P., Arrowsmith, C.H., Berglund, H., Bountra, C., Collins, R., Edwards, A.M., Ekblad, T., Graslund, S., Kouznetsova, E., Moche, M., Nordlund, P., Nyman, T., Thorsell, A.G., Tresaugues, L., Weigelt, J., Siponen, M.I., Schuler, H., Structural Genomics Consortium (SGC)
Deposit date:2011-06-10
Release date:2011-07-06
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors.
Nat.Biotechnol., 30, 2012
3SMI
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HUMAN POLY(ADP-RIBOSE) POLYMERASE 14 (PARP14/ARTD8) - CATALYTIC DOMAIN IN COMPLEX WITH A QUINAZOLINE INHIBITOR
Descriptor:Poly [ADP-ribose] polymerase 14, 2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one
Authors:Karlberg, T., Moche, M., Arrowsmith, C.H., Berglund, H., Bountra, C., Edwards, A.M., Ekblad, T., Graslund, S., Kouznetsova, E., Nordlund, P., Nyman, T., Thorsell, A.G., Tresaugues, L., Weigelt, J., Schuler, H., Structural Genomics Consortium (SGC)
Deposit date:2011-06-28
Release date:2011-07-20
Last modified:2012-03-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors.
Nat.Biotechnol., 30, 2012
3SMJ
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HUMAN POLY(ADP-RIBOSE) POLYMERASE 14 (PARP14/ARTD8) - CATALYTIC DOMAIN IN COMPLEX WITH A PYRIMIDINE-LIKE INHIBITOR
Descriptor:Poly [ADP-ribose] polymerase 14, 2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, GLYCEROL
Authors:Karlberg, T., Moche, M., Arrowsmith, C.H., Berglund, H., Bountra, C., Edwards, A.M., Ekblad, T., Graslund, S., Kouznetsova, E., Nordlund, P., Nyman, T., Thorsell, A.G., Tresaugues, L., Weigelt, J., Schuler, H., Structural Genomics Consortium (SGC)
Deposit date:2011-06-28
Release date:2011-07-20
Last modified:2012-03-21
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors.
Nat.Biotechnol., 30, 2012
4F0E
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HUMAN ADP-RIBOSYLTRANSFERASE 7 (ARTD7/PARP15), CATALYTIC DOMAIN IN COMPLEX WITH STO1102
Descriptor:Poly [ADP-ribose] polymerase 15, 8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one
Authors:Karlberg, T., Andersson, C.D., Lindgren, A., Thorsell, A.G., Ekblad, T., Spjut, S., Weigelt, J., Elofsson, M., Linusson, A., Schuler, H.
Deposit date:2012-05-04
Release date:2012-09-05
Last modified:2012-10-31
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening.
J.Med.Chem., 55, 2012
4F1L
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HUMAN ARTD8 (PARP14, BAL2) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR A16(Z)
Descriptor:Poly [ADP-ribose] polymerase 14, (2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid, NITRATE ION
Authors:Karlberg, T., Andersson, C.D., Lindgren, A., Spjut, S., Thorsell, A.G., Ekblad, T., Weigelt, J., Elofsson, M., Linusson, A., Schuler, H.
Deposit date:2012-05-07
Release date:2012-09-05
Last modified:2012-09-26
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening.
J.Med.Chem., 55, 2012
4F1Q
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HUMAN ARTD8 (PARP14, BAL2) - CATALYTIC DOMAIN IN COMPLEX WITH A16(E)
Descriptor:Poly [ADP-ribose] polymerase 14, (2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid, NITRATE ION
Authors:Karlberg, T., Andersson, C.D., Lindgren, A., Spjut, S., Thorsell, A.G., Ekblad, T., Weigelt, J., Elofsson, M., Linusson, A., Schuler, H.
Deposit date:2012-05-07
Release date:2012-09-05
Last modified:2012-09-26
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening.
J.Med.Chem., 55, 2012
4GV0
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HUMAN ARTD3 (PARP3) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR ME0355
Descriptor:Poly [ADP-ribose] polymerase 3, 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-2-yl)ethyl]propanamide, DIMETHYL SULFOXIDE
Authors:Karlberg, T., Thorsell, A.G., Lindgren, A.E.G., Ekblad, T., Spjut, S., Andersson, C.D., Weigelt, J., Linusson, A., Elofsson, M., Schuler, H.
Deposit date:2012-08-30
Release date:2013-06-19
Last modified:2013-10-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3
Acs Chem.Biol., 8, 2013
4GV2
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HUMAN ARTD3 (PARP3) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR ME0354
Descriptor:Poly [ADP-ribose] polymerase 3, 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin-2-yl)ethyl]propanamide, DIMETHYL SULFOXIDE
Authors:Karlberg, T., Thorsell, A.G., Lindgren, A.E.G., Ekblad, T., Spjut, S., Andersson, C.D., Weigelt, J., Linusson, A., Elofsson, M., Schuler, H.
Deposit date:2012-08-30
Release date:2013-06-19
Last modified:2013-10-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3
Acs Chem.Biol., 8, 2013
4GV4
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HUMAN ARTD3 (PARP3) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR ME0328
Descriptor:Poly [ADP-ribose] polymerase 3, 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide, DIMETHYL SULFOXIDE
Authors:Karlberg, T., Thorsell, A.G., Lindgren, A.E.G., Ekblad, T., Spjut, S., Andersson, C.D., Weigelt, J., Linusson, A., Elofsson, M., Schuler, H.
Deposit date:2012-08-30
Release date:2013-06-19
Last modified:2013-10-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3
Acs Chem.Biol., 8, 2013
4GV7
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HUMAN ARTD1 (PARP1) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR ME0328
Descriptor:Poly [ADP-ribose] polymerase 1, 2-methylquinazolin-4(3H)-one
Authors:Karlberg, T., Thorsell, A.G., Lindgren, A.E.G., Ekblad, T., Spjut, S., Andersson, C.D., Weigelt, J., Linusson, A., Elofsson, M., Schuler, H.
Deposit date:2012-08-30
Release date:2013-06-19
Last modified:2013-10-16
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3
Acs Chem.Biol., 8, 2013
4L6Z
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HUMAN ARTD3 (PARP3) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR STO1168
Descriptor:Poly [ADP-ribose] polymerase 3, 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide, DIMETHYL SULFOXIDE
Authors:Karlberg, T., Thorsell, A.G., Lindgren, A.E.G., Ekblad, T., Spjut, S., Andersson, C.D., Weigelt, J., Linusson, A., Elofsson, M., Schuler, H.
Deposit date:2013-06-13
Release date:2014-02-19
Method:X-RAY DIFFRACTION (2 Å)
Cite:Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
4L70
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HUMAN ARTD3 (PARP3) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR ME0352
Descriptor:Poly [ADP-ribose] polymerase 3, 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide, DIMETHYL SULFOXIDE
Authors:Karlberg, T., Thorsell, A.G., Lindgren, A.E.G., Ekblad, T., Spjut, S., Andersson, C.D., Weigelt, J., Linusson, A., Elofsson, M., Schuler, H.
Deposit date:2013-06-13
Release date:2014-02-19
Method:X-RAY DIFFRACTION (2 Å)
Cite:Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
4L7L
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HUMAN ARTD3 (PARP3) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR ME0368
Descriptor:Poly [ADP-ribose] polymerase 3, N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide, DIMETHYL SULFOXIDE
Authors:Karlberg, T., Thorsell, A.G., Lindgren, A.E.G., Ekblad, T., Spjut, S., Andersson, C.D., Weigelt, J., Linusson, A., Elofsson, M., Schuler, H.
Deposit date:2013-06-14
Release date:2014-02-19
Last modified:2014-04-02
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
4L7N
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HUMAN ARTD3 (PARP3) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR STO1542
Descriptor:Poly [ADP-ribose] polymerase 3, 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
Authors:Karlberg, T., Thorsell, A.G., Lindgren, A.E.G., Ekblad, T., Spjut, S., Andersson, C.D., Weigelt, J., Linusson, A., Elofsson, M., Schuler, H.
Deposit date:2013-06-14
Release date:2014-02-19
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
4L7O
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HUMAN ARTD3 (PARP3) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR STO1542
Descriptor:Poly [ADP-ribose] polymerase 3, N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide, DIMETHYL SULFOXIDE
Authors:Karlberg, T., Thorsell, A.G., Lindgren, A.E.G., Ekblad, T., Spjut, S., Andersson, C.D., Weigelt, J., Linusson, A., Elofsson, M., Schuler, H.
Deposit date:2013-06-14
Release date:2014-02-19
Method:X-RAY DIFFRACTION (2 Å)
Cite:Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
4L7P
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HUMAN ARTD3 (PARP3) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR ME0395
Descriptor:Poly [ADP-ribose] polymerase 3, (2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide
Authors:Karlberg, T., Thorsell, A.G., Lindgren, A.E.G., Ekblad, T., Spjut, S., Andersson, C.D., Weigelt, J., Linusson, A., Elofsson, M., Schuler, H.
Deposit date:2013-06-14
Release date:2014-02-19
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
4L7R
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HUMAN ARTD3 (PARP3) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR ME0400
Descriptor:Poly [ADP-ribose] polymerase 3, N-[(2S)-1-hydroxybutan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
Authors:Karlberg, T., Thorsell, A.G., Lindgren, A.E.G., Ekblad, T., Spjut, S., Andersson, C.D., Weigelt, J., Linusson, A., Elofsson, M., Schuler, H.
Deposit date:2013-06-14
Release date:2014-02-19
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
4L7U
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HUMAN ARTD3 (PARP3) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR ME0398
Descriptor:Poly [ADP-ribose] polymerase 3, methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate
Authors:Karlberg, T., Thorsell, A.G., Lindgren, A.E.G., Ekblad, T., Spjut, S., Andersson, C.D., Weigelt, J., Linusson, A., Elofsson, M., Schuler, H.
Deposit date:2013-06-14
Release date:2014-02-19
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
4TVJ
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HUMAN ARTD2 (PARP2) - CATALYTIC DOMAIN IN COMPLEX WITH OLAPARIB
Descriptor:Poly [ADP-ribose] polymerase 2, 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one, GLYCEROL
Authors:Karlberg, T., Thorsell, A.G., Ekblad, T., Pinto, A.F., Schuler, H.
Deposit date:2014-06-27
Release date:2015-07-08
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors.
J. Med. Chem., 60, 2017
4UND
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HUMAN ARTD1 (PARP1) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR TALAZOPARIB
Descriptor:POLY [ADP-RIBOSE] POLYMERASE 1, (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one, SODIUM ION
Authors:Karlberg, T., Thorsell, A.G., Ekblad, T., Klepsch, M., Pinto, A.F., Tresaugues, L., Moche, M., Schuler, H.
Deposit date:2014-05-27
Release date:2015-06-17
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors.
J. Med. Chem., 60, 2017
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