| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 28th, 2005 | 31 | No |
Popular Name: c1cc(cc(c1)I)CNc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C5CCCC5 c1cc(cc(c1)I)CNc2c3c(nc(n2)NC4CC…
None
| 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) | 4.93 | -6.77 | -50.19 | 5 | 7 | 1 | 95 | 532.454 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | WO1999043676A2 | IBM Patent Data |
| 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 | 226 | 0.30 | Binding ≤ 10μM |
| CCNB2-1-E | G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 226 | 0.30 | Binding ≤ 10μM |
| CCNB3-1-E | G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 226 | 0.30 | Binding ≤ 10μM |
| CCNE1-1-E | G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 50 | 0.33 | Binding ≤ 10μM |
| CCNE2-1-E | G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 50 | 0.33 | Binding ≤ 10μM |
| CDK1-1-E | Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 226 | 0.30 | Binding ≤ 10μM |
| CDK2-1-E | Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 50 | 0.33 | Binding ≤ 10μM |
| Z104295-1-O | Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other | Other | 2000 | 0.26 | Binding ≤ 10μM |
| Z100085-1-O | DMS-114 (Lung Carcinoma Cells) (cluster #1 Of 1), Other | Other | 1000 | 0.27 | Functional ≤ 10μM |
| Z80125-1-O | DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other | Other | 1600 | 0.26 | Functional ≤ 10μM |
| Z80166-12-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other | Other | 1200 | 0.27 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 600 | 0.28 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 1400 | 0.26 | Functional ≤ 10μM |
| Z80682-11-O | A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other | Other | 1000 | 0.27 | Functional ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 1000 | 0.27 | Functional ≤ 10μM |
| Z81335-1-O | HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 2100 | 0.26 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 226 | 0.30 | Binding ≤ 1μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 50 | 0.33 | Binding ≤ 1μM |
| CCNE1_HUMAN | P24864 | G1/S-specific Cyclin E1, Human | 50 | 0.33 | Binding ≤ 1μM |
| CCNE2_HUMAN | O96020 | G1/S-specific Cyclin E2, Human | 50 | 0.33 | Binding ≤ 1μM |
| CCNB1_HUMAN | P14635 | G2/mitotic-specific Cyclin B1, Human | 226 | 0.30 | Binding ≤ 1μM |
| CCNB2_HUMAN | O95067 | G2/mitotic-specific Cyclin B2, Human | 226 | 0.30 | Binding ≤ 1μM |
| CCNB3_HUMAN | Q8WWL7 | G2/mitotic-specific Cyclin B3, Human | 226 | 0.30 | Binding ≤ 1μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 226 | 0.30 | Binding ≤ 10μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 50 | 0.33 | Binding ≤ 10μM |
| Z104295 | Z104295 | Cyclin-dependent Kinase 4/cyclin D1 | 2000 | 0.26 | Binding ≤ 10μM |
| CCNE1_HUMAN | P24864 | G1/S-specific Cyclin E1, Human | 50 | 0.33 | Binding ≤ 10μM |
| CCNE2_HUMAN | O96020 | G1/S-specific Cyclin E2, Human | 50 | 0.33 | Binding ≤ 10μM |
| CCNB1_HUMAN | P14635 | G2/mitotic-specific Cyclin B1, Human | 226 | 0.30 | Binding ≤ 10μM |
| CCNB2_HUMAN | O95067 | G2/mitotic-specific Cyclin B2, Human | 226 | 0.30 | Binding ≤ 10μM |
| CCNB3_HUMAN | Q8WWL7 | G2/mitotic-specific Cyclin B3, Human | 226 | 0.30 | Binding ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 1000 | 0.27 | Functional ≤ 10μM |
| Z100085 | Z100085 | DMS-114 (Lung Carcinoma Cells) | 1000 | 0.27 | Functional ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 1600 | 0.26 | Functional ≤ 10μM |
| Z81335 | Z81335 | HCT-15 (Colon Adenocarcinoma Cells) | 2100 | 0.26 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 1200 | 0.27 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 600 | 0.28 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 1000 | 0.27 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 1400 | 0.26 | 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 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 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 | |
| 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 | |
| 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 | |
| SCF(Skp2)-mediated degradation of p27/p21 | |
| Senescence-Associated Secretory Phenotype (SASP) |
