Optimisation of 6,6-Dimethyl Pyrrolo 3,4-c pyrazoles: Identification of PHA-793887, a Potent CDK Inhibitor Suitable for Intravenous Dosing

Summary for 2WPA

Related1PYE 1H08 2VTH 2B53 1V1K 1OKV 1H25 1KE7 1PXK 2WIH 2BHH 2VTA 2UUE 1GZ8 1E1V 1OL2 1H27 1JSV 2B52 2WHA 1KE5 1FIN 2C5O 2C68 2VTT 1P2A 2C4G 2VTQ 1H1Q 1W0X 1PXO 2W05 1KE9 2A0C 1HCK 1JSU 1PXN 2UZE 2V0D 2VTM 1OIQ 1H1R 2IW8 1PW2 1HCL 1GIH 2WHB 2W06 2VTN 1JST 1OIU 1PXM 1B38 1FQ1 1VYW 1H1P 2WMA 2C69 1URC 1PXI 2C6I 1YKR 2W17 2C6K 2C5Y 2UZD 1WCC 2J9M 1VYZ 2VTI 1JVP 1W98 2WIP 1PKD 1P5E 2VTS 2C5P 2UZN 2B54 1KE6 1PXJ 2UZL 2CCI 2G9X 2BKZ 1Y91 2IW6 1GIJ 1R78 1H0V 2IW9 1W8C 1BUH 2BPM 2BTS 1FVV 1OKW 2A4L 2VTP 2C6T 1FVT 1QMZ 2W1H 2VU3 2B55 1OGU 1PF8 1H1S 2C5V 2JGZ 2BHE 1URW 1OIY 2C6L 1F5Q 2C6O 2VTL 1OL1 1H01 2UZB 2WFY 1OIR 1OI9 2VTJ 2CJM 2C5N 2WEV 2C5X 2C6M 1OIT 1GY3 2V22 2VV9 1DI8 1GII 2WMB 1E9H 1DM2 2VTO 1H24 2UZO 2EXM 1H00 2CLX 1PXP 2CCH 2BTR 1B39 1AQ1 1H0W 1G5S 1CKP 1PXL 1H28 1KE8 2VTR 1H26 1H07 1E1X 1Y8Y
DescriptorCELL DIVISION PROTEIN KINASE 2, CYCLIN A2, SULFATE ION, ... (5 entities in total)
Functional Keywordsserine/threonine-protein 2 kinase, cyclin, mitosis, cell cycle, transferase, atp-binding, phosphoprotein
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains4
Total molecular weight131976.79
Primary citation
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.
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., 18:1844-, 2010
PubMed: 20153204 (PDB entries with the same primary citation)
DOI: 10.1016/J.BMC.2010.01.042
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.22413 0.5% 4.3% 2.6%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-10-21