| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 16th, 2008 | 27 | Yes |
Popular Name: OlomoucineII OlomoucineII
Find On: PubMed — Wikipedia — Google
CAS Number: 500735-47-7
| 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) | 3.59 | 6.83 | -12.29 | 4 | 8 | 0 | 108 | 370.457 | 8 | ↓ |
| Hi High (pH 8-9.5) | 3.59 | 7.58 | -54.97 | 3 | 8 | -1 | 111 | 369.449 | 8 | ↓ |
| Lo Low (pH 4.5-6) | 3.59 | 7.09 | -29.94 | 5 | 8 | 1 | 109 | 371.465 | 8 | ↓ |
| Lo Low (pH 4.5-6) | 3.59 | 6.65 | -26.09 | 5 | 8 | 1 | 109 | 371.465 | 8 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 2.68e-01 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCNB1-1-E | G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 20 | 0.40 | Binding ≤ 10μM |
| CCNB2-1-E | G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 20 | 0.40 | Binding ≤ 10μM |
| CCNB3-1-E | G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 20 | 0.40 | Binding ≤ 10μM |
| CDK1-1-E | Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 20 | 0.40 | Binding ≤ 10μM |
| Z80138-1-O | G-361 (Melanoma Cells) (cluster #1 Of 1), Other | Other | 6300 | 0.27 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 5300 | 0.27 | Functional ≤ 10μM |
| Z80874-7-O | CEM (T-cell Leukemia) (cluster #7 Of 7), Other | Other | 8100 | 0.26 | Functional ≤ 10μM |
| Z80979-1-O | HOS Cancer Cell Line (cluster #1 Of 1), Other | Other | 6300 | 0.27 | Functional ≤ 10μM |
| Z81247-1-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other | Other | 9900 | 0.26 | Functional ≤ 10μM |
| Z80704-1-O | BJ (Foreskin Fibroblast Cells) (cluster #1 Of 2), Other | Other | 5400 | 0.27 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 20 | 0.40 | Binding ≤ 1μM |
| CCNB1_HUMAN | P14635 | G2/mitotic-specific Cyclin B1, Human | 20 | 0.40 | Binding ≤ 1μM |
| CCNB2_HUMAN | O95067 | G2/mitotic-specific Cyclin B2, Human | 20 | 0.40 | Binding ≤ 1μM |
| CCNB3_HUMAN | Q8WWL7 | G2/mitotic-specific Cyclin B3, Human | 20 | 0.40 | Binding ≤ 1μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 20 | 0.40 | Binding ≤ 10μM |
| CCNB1_HUMAN | P14635 | G2/mitotic-specific Cyclin B1, Human | 20 | 0.40 | Binding ≤ 10μM |
| CCNB2_HUMAN | O95067 | G2/mitotic-specific Cyclin B2, Human | 20 | 0.40 | Binding ≤ 10μM |
| CCNB3_HUMAN | Q8WWL7 | G2/mitotic-specific Cyclin B3, Human | 20 | 0.40 | Binding ≤ 10μM |
| Z80874 | Z80874 | CEM (T-cell Leukemia) | 3000 | 0.29 | Functional ≤ 10μM |
| Z80138 | Z80138 | G-361 (Melanoma Cells) | 6300 | 0.27 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 9900 | 0.26 | Functional ≤ 10μM |
| Z80979 | Z80979 | HOS Cancer Cell Line | 6300 | 0.27 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 4600 | 0.28 | Functional ≤ 10μM |
| Z80704 | Z80704 | BJ (Foreskin Fibroblast Cells) | 5400 | 0.27 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Activation of NIMA Kinases NEK9, NEK6, NEK7 | |
| APC/C:Cdc20 mediated degradation of Cyclin B | |
| 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 B2 mediated events | |
| Depolymerisation of the Nuclear Lamina | |
| E2F mediated regulation of DNA replication | |
| E2F-enabled inhibition of pre-replication complex formation | |
| ERK1 activation | |
| G0 and Early G1 | |
| G1/S-Specific Transcription | |
| 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 | |
| Nuclear Pore Complex (NPC) Disassembly | |
| Phosphorylation of Emi1 | |
| Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 com | |
| Phosphorylation of the APC/C | |
| Polo-like kinase mediated events | |
| 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 |
