| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2008 | 30 | No |
| 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) | 4.08 | 7.7 | -14.98 | 1 | 6 | 0 | 69 | 393.402 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 6.22e-02 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCNE1-1-E | G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 680 | 0.29 | Binding ≤ 10μM |
| CCNE2-1-E | G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 680 | 0.29 | Binding ≤ 10μM |
| CDK1-1-E | Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 250 | 0.31 | Binding ≤ 10μM |
| CDK2-1-E | Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 540 | 0.29 | Binding ≤ 10μM |
| CDK2-1-E | Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 680 | 0.29 | Binding ≤ 10μM |
| CDK4-2-E | Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 680 | 0.29 | Binding ≤ 10μM |
| CHK1-2-E | Serine/threonine-protein Kinase Chk1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 15 | 0.37 | Binding ≤ 10μM |
| Z104295-1-O | Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other | Other | 540 | 0.29 | Binding ≤ 10μM |
| Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 700 | 0.29 | Functional ≤ 10μM |
| Z81024-1-O | NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other | Other | 1640 | 0.27 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 250 | 0.31 | Binding ≤ 1μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 540 | 0.29 | Binding ≤ 1μM |
| CDK4_HUMAN | P11802 | Cyclin-dependent Kinase 4, Human | 680 | 0.29 | Binding ≤ 1μM |
| Z104295 | Z104295 | Cyclin-dependent Kinase 4/cyclin D1 | 540 | 0.29 | Binding ≤ 1μM |
| CCNE1_HUMAN | P24864 | G1/S-specific Cyclin E1, Human | 680 | 0.29 | Binding ≤ 1μM |
| CCNE2_HUMAN | O96020 | G1/S-specific Cyclin E2, Human | 680 | 0.29 | Binding ≤ 1μM |
| CHK1_HUMAN | O14757 | Serine/threonine-protein Kinase Chk1, Human | 15 | 0.37 | Binding ≤ 1μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 250 | 0.31 | Binding ≤ 10μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 540 | 0.29 | Binding ≤ 10μM |
| CDK4_HUMAN | P11802 | Cyclin-dependent Kinase 4, Human | 680 | 0.29 | Binding ≤ 10μM |
| Z104295 | Z104295 | Cyclin-dependent Kinase 4/cyclin D1 | 540 | 0.29 | Binding ≤ 10μM |
| CCNE1_HUMAN | P24864 | G1/S-specific Cyclin E1, Human | 680 | 0.29 | Binding ≤ 10μM |
| CCNE2_HUMAN | O96020 | G1/S-specific Cyclin E2, Human | 680 | 0.29 | Binding ≤ 10μM |
| CHK1_HUMAN | O14757 | Serine/threonine-protein Kinase Chk1, Human | 15 | 0.37 | Binding ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 700 | 0.29 | Functional ≤ 10μM |
| Z81024 | Z81024 | NCI-H460 (Non-small Cell Lung Carcinoma) | 1640 | 0.27 | 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 | |
| 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 | |
| Cyclin A/B1 associated events during G2/M transition | |
| Cyclin A:Cdk2-associated events at S phase entry | |
| Cyclin B2 mediated events | |
| Cyclin D associated events in G1 | |
| Cyclin E associated events during G1/S transition | |
| 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 | |
| ERK1 activation | |
| Factors involved in megakaryocyte development and platelet production | |
| G0 and Early G1 | |
| G1/S-Specific Transcription | |
| G2 Phase | |
| G2/M DNA damage checkpoint | |
| 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 | |
| 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 | |
| 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 PLK1 Activity at G2/M Transition | |
| Resolution of Sister Chromatid Cohesion | |
| RMTs methylate histone arginines | |
| SCF(Skp2)-mediated degradation of p27/p21 | |
| Senescence-Associated Secretory Phenotype (SASP) | |
| Signaling by SCF-KIT | |
| Transcriptional regulation of white adipocyte differentiation | |
| Ubiquitin Mediated Degradation of Phosphorylated Cdc25A | |
| Ubiquitin-dependent degradation of Cyclin D1 |
No pre-computed analogs available. Try a structural similarity search.