| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 1st, 2008 | 30 | Yes |
Popular Name: R547 R547
Find On: PubMed — Wikipedia — Google
CAS Numbers: 741713-40-6 , [741713-40-6]
4-Amino-2-(1-methylsulfonylpiperidin-4-yl)aminopyrimidin-5-yl(2,3-difluoro-6-methoxyphenyl)methanone
| 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) | 1.69 | 5.59 | -19.32 | 3 | 9 | 0 | 128 | 441.46 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 1.69 | 5.82 | -42.05 | 4 | 9 | 1 | 129 | 442.468 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 1.69 | 2.25 | -38.2 | 4 | 9 | 1 | 129 | 442.468 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.72e-01 g/l | DrugBank-experimental |
| Target | CDK | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CDK1-1-E | Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 2 | 0.41 | Binding ≤ 10μM |
| CDK2-1-E | Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 3 | 0.40 | Binding ≤ 10μM |
| GSK3B-1-E | Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic | Eukaryotes | 8000 | 0.24 | Binding ≤ 10μM |
| Z104295-1-O | Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other | Other | 1 | 0.42 | Binding ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 80 | 0.33 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 2 | 0.41 | Binding ≤ 1μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 3 | 0.40 | Binding ≤ 1μM |
| Z104295 | Z104295 | Cyclin-dependent Kinase 4/cyclin D1 | 1 | 0.42 | Binding ≤ 1μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 2 | 0.41 | Binding ≤ 10μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 3 | 0.40 | Binding ≤ 10μM |
| Z104295 | Z104295 | Cyclin-dependent Kinase 4/cyclin D1 | 1 | 0.42 | Binding ≤ 10μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 8000 | 0.24 | Binding ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 80 | 0.33 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of ATR in response to replication stress | |
| Activation of NIMA Kinases NEK9, NEK6, NEK7 | |
| Activation of the pre-replicative complex | |
| AKT phosphorylates targets in the cytosol | |
| APC truncation mutants have impaired AXIN binding | |
| APC/C:Cdc20 mediated degradation of Cyclin B | |
| AXIN missense mutants destabilize the destruction complex | |
| Beta-catenin phosphorylation cascade | |
| 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 | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| 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 | |
| Degradation of beta-catenin by the destruction complex | |
| Depolymerisation of the Nuclear Lamina | |
| disassembly of the destruction complex and recruitment of AXIN to the membrane | |
| DNA Damage/Telomere Stress Induced Senescence | |
| E2F mediated regulation of DNA replication | |
| E2F-enabled inhibition of pre-replication complex formation | |
| ERK1 activation | |
| Factors involved in megakaryocyte development and platelet production | |
| G0 and Early G1 | |
| G1/S-Specific Transcription | |
| G2 Phase | |
| G2/M DNA replication checkpoint | |
| Golgi Cisternae Pericentriolar Stack Reorganization | |
| Loss of Nlp from mitotic centrosomes | |
| Loss of proteins required for interphase microtubule organization from the ce | |
| MASTL Facilitates Mitotic Progression | |
| Meiotic recombination | |
| misspliced GSK3beta mutants stabilize beta-catenin | |
| Nuclear Pore Complex (NPC) Disassembly | |
| Orc1 removal from chromatin | |
| 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 | |
| Recruitment of mitotic centrosome proteins and complexes | |
| Recruitment of NuMA to mitotic centrosomes | |
| Regulation of APC/C activators between G1/S and early anaphase | |
| Regulation of HSF1-mediated heat shock response | |
| Regulation of PLK1 Activity at G2/M Transition | |
| Resolution of Sister Chromatid Cohesion | |
| S33 mutants of beta-catenin aren't phosphorylated | |
| S37 mutants of beta-catenin aren't phosphorylated | |
| S45 mutants of beta-catenin aren't phosphorylated | |
| SCF(Skp2)-mediated degradation of p27/p21 | |
| Senescence-Associated Secretory Phenotype (SASP) | |
| T41 mutants of beta-catenin aren't phosphorylated | |
| truncations of AMER1 destabilize the destruction complex |
No pre-computed analogs available. Try a structural similarity search.