| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 29th, 2005 | 30 | Yes |
Popular Name: Purvalanol B Purvalanol B
Find On: PubMed — Wikipedia — Google
CAS Numbers: 212844-54-7 , [212844-54-7]
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 4.81 | 11.34 | -51.46 | 3 | 9 | -1 | 128 | 431.904 | 8 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 6.62e-02 g/l | DrugBank-experimental |
| UniProt Database Links | DYRK2_HUMAN | ChEBI |
| Patent Database Links | US2007270362; US2007270442; US2008275023; WO2006097449; WO2006097460 | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCNA1-1-E | Cyclin A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6 | 0.38 | Binding ≤ 10μM |
| CCNA2-1-E | Cyclin A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6 | 0.38 | Binding ≤ 10μM |
| CCNB-1-E | G2/mitotic-specific Cyclin B (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6 | 0.38 | Binding ≤ 10μM |
| CCNB1-1-E | G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 6 | 0.38 | Binding ≤ 10μM |
| CCNB2-1-E | G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 6 | 0.38 | Binding ≤ 10μM |
| CCNB3-1-E | G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 6 | 0.38 | Binding ≤ 10μM |
| CCNE1-1-E | G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 9 | 0.38 | Binding ≤ 10μM |
| CCNE2-1-E | G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 9 | 0.38 | Binding ≤ 10μM |
| CDK1-1-E | Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 6 | 0.38 | Binding ≤ 10μM |
| CDK1-1-E | Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 6 | 0.38 | Binding ≤ 10μM |
| CDK2-1-E | Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 9 | 0.38 | Binding ≤ 10μM |
| CDK5-1-E | Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6 | 0.38 | Binding ≤ 10μM |
| INSR-1-E | Insulin Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2200 | 0.26 | Binding ≤ 10μM |
| KAPCA-1-E | CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic | Eukaryotes | 3800 | 0.25 | Binding ≤ 10μM |
| KAPCB-1-E | CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3800 | 0.25 | Binding ≤ 10μM |
| KAPCG-1-E | CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3800 | 0.25 | Binding ≤ 10μM |
| MK03-1-E | MAP Kinase ERK1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3333 | 0.26 | Binding ≤ 10μM |
| Q17066-1-E | Cdc2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 50 | 0.34 | Binding ≤ 10μM |
| CDK1-1-F | Cyclin-dependent Kinase 1 (cluster #1 Of 1), Fungal | Fungi | 1200 | 0.28 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q17066_ASTPE | Q17066 | Cdc2, Astpe | 250 | 0.31 | Binding ≤ 1μM |
| CCNA1_HUMAN | P78396 | Cyclin A1, Human | 6 | 0.38 | Binding ≤ 1μM |
| CCNA2_HUMAN | P20248 | Cyclin A2, Human | 6 | 0.38 | Binding ≤ 1μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 6 | 0.38 | Binding ≤ 1μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 6 | 0.38 | Binding ≤ 1μM |
| CDK5_HUMAN | Q00535 | Cyclin-dependent Kinase 5, Human | 6 | 0.38 | Binding ≤ 1μM |
| CCNE1_HUMAN | P24864 | G1/S-specific Cyclin E1, Human | 9 | 0.38 | Binding ≤ 1μM |
| CCNE2_HUMAN | O96020 | G1/S-specific Cyclin E2, Human | 9 | 0.38 | Binding ≤ 1μM |
| CCNB_MARGL | P15206 | G2/mitotic-specific Cyclin B, Margl | 6 | 0.38 | Binding ≤ 1μM |
| CCNB1_HUMAN | P14635 | G2/mitotic-specific Cyclin B1, Human | 6 | 0.38 | Binding ≤ 1μM |
| CCNB2_HUMAN | O95067 | G2/mitotic-specific Cyclin B2, Human | 6 | 0.38 | Binding ≤ 1μM |
| CCNB3_HUMAN | Q8WWL7 | G2/mitotic-specific Cyclin B3, Human | 6 | 0.38 | Binding ≤ 1μM |
| KAPCA_HUMAN | P17612 | CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human | 3800 | 0.25 | Binding ≤ 10μM |
| KAPCB_HUMAN | P22694 | CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human | 3800 | 0.25 | Binding ≤ 10μM |
| KAPCG_HUMAN | P22612 | CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human | 3800 | 0.25 | Binding ≤ 10μM |
| Q17066_ASTPE | Q17066 | Cdc2, Astpe | 250 | 0.31 | Binding ≤ 10μM |
| CDK1_YEAST | P00546 | Cell Division Control Protein 28, Yeast | 1200 | 0.28 | Binding ≤ 10μM |
| CCNA1_HUMAN | P78396 | Cyclin A1, Human | 6 | 0.38 | Binding ≤ 10μM |
| CCNA2_HUMAN | P20248 | Cyclin A2, Human | 6 | 0.38 | Binding ≤ 10μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 6 | 0.38 | Binding ≤ 10μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 6 | 0.38 | Binding ≤ 10μM |
| CDK5_HUMAN | Q00535 | Cyclin-dependent Kinase 5, Human | 6 | 0.38 | Binding ≤ 10μM |
| CCNE1_HUMAN | P24864 | G1/S-specific Cyclin E1, Human | 9 | 0.38 | Binding ≤ 10μM |
| CCNE2_HUMAN | O96020 | G1/S-specific Cyclin E2, Human | 9 | 0.38 | Binding ≤ 10μM |
| CCNB_MARGL | P15206 | G2/mitotic-specific Cyclin B, Margl | 6 | 0.38 | Binding ≤ 10μM |
| CCNB1_HUMAN | P14635 | G2/mitotic-specific Cyclin B1, Human | 6 | 0.38 | Binding ≤ 10μM |
| CCNB2_HUMAN | O95067 | G2/mitotic-specific Cyclin B2, Human | 6 | 0.38 | Binding ≤ 10μM |
| CCNB3_HUMAN | Q8WWL7 | G2/mitotic-specific Cyclin B3, Human | 6 | 0.38 | Binding ≤ 10μM |
| INSR_HUMAN | P06213 | Insulin Receptor, Human | 2200 | 0.26 | Binding ≤ 10μM |
| MK03_HUMAN | P27361 | MAP Kinase ERK1, Human | 3300 | 0.26 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Activation of ATR in response to replication stress | |
| Activation of NIMA Kinases NEK9, NEK6, NEK7 | |
| Activation of the AP-1 family of transcription factors | |
| Activation of the pre-replicative complex | |
| Advanced glycosylation endproduct receptor signaling | |
| APC/C:Cdc20 mediated degradation of Cyclin B | |
| CDK-mediated phosphorylation and removal of Cdc6 | |
| Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex | |
| Condensation of Prometaphase Chromosomes | |
| Condensation of Prophase Chromosomes | |
| CREB phosphorylation through the activation of Adenylate Cyclase | |
| CRMPs in Sema3A signaling | |
| Cyclin A/B1 associated events during G2/M transition | |
| Cyclin A:Cdk2-associated events at S phase entry | |
| Cyclin B2 mediated events | |
| Cyclin E associated events during G1/S transition | |
| DARPP-32 events | |
| Depolymerisation of the Nuclear Lamina | |
| DNA Damage/Telomere Stress Induced Senescence | |
| E2F mediated regulation of DNA replication | |
| E2F-enabled inhibition of pre-replication complex formation | |
| ERK/MAPK targets | |
| ERK1 activation | |
| ERKs are inactivated | |
| Factors involved in megakaryocyte development and platelet production | |
| FCERI mediated MAPK activation | |
| G0 and Early G1 | |
| G1/S-Specific Transcription | |
| G2 Phase | |
| G2/M DNA replication checkpoint | |
| Gastrin-CREB signalling pathway via PKC and MAPK | |
| Glucagon-like Peptide-1 (GLP1) regulates insulin secretion | |
| Gluconeogenesis | |
| Golgi Cisternae Pericentriolar Stack Reorganization | |
| Growth hormone receptor signaling | |
| Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis | |
| Insulin receptor recycling | |
| Interleukin-3, 5 and GM-CSF signaling | |
| IRS activation | |
| ISG15 antiviral mechanism | |
| Loss of Nlp from mitotic centrosomes | |
| Loss of proteins required for interphase microtubule organization from the ce | |
| MASTL Facilitates Mitotic Progression | |
| Meiotic recombination | |
| NCAM signaling for neurite out-growth | |
| Negative regulation of FGFR signaling | |
| Nuclear Pore Complex (NPC) Disassembly | |
| Oncogene Induced Senescence | |
| Orc1 removal from chromatin | |
| Oxidative Stress Induced Senescence | |
| p53-Dependent G1 DNA Damage Response | |
| Phosphorylation of Emi1 | |
| Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 | |
| Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 com | |
| Phosphorylation of the APC/C | |
| PKA activation | |
| PKA activation in glucagon signalling | |
| PKA-mediated phosphorylation of CREB | |
| PKA-mediated phosphorylation of key metabolic factors | |
| Polo-like kinase mediated events | |
| Rap1 signalling | |
| Recruitment of mitotic centrosome proteins and complexes | |
| Recruitment of NuMA to mitotic centrosomes | |
| Regulation of actin dynamics for phagocytic cup formation | |
| Regulation of APC/C activators between G1/S and early anaphase | |
| Regulation of HSF1-mediated heat shock response | |
| Regulation of insulin secretion | |
| Regulation of PLK1 Activity at G2/M Transition | |
| Resolution of Sister Chromatid Cohesion | |
| RNA Polymerase I Promoter Opening | |
| SCF(Skp2)-mediated degradation of p27/p21 | |
| Senescence-Associated Secretory Phenotype (SASP) | |
| SHC activation | |
| Signal attenuation | |
| Signal transduction by L1 | |
| Signaling by FGFR | |
| Signaling by Insulin receptor | |
| Thrombin signalling through proteinase activated receptors (PARs) | |
| Vasopressin regulates renal water homeostasis via Aquaporins | |
| VEGFA-VEGFR2 Pathway |
