| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 22 | Yes |
6-Benzylamino-2-(2'-hydroxyethylamino)-9-methylpurine
6-benzylamino-2-[2-hydroxyethylamino]-9-methylpurine; CPD-5442; olomoucine
| 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) | 2.04 | 6.57 | -12.73 | 3 | 7 | 0 | 88 | 298.35 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 2.04 | 6.85 | -30.42 | 4 | 7 | 1 | 89 | 299.358 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 120 - 130 | Acros Organics |
| ALOGPS_SOLUBILITY | 5.09e-01 g/l | DrugBank-experimental |
| Notes | Inhibitor of cyclin-dependent kinases | Apollo Scientific Bioactives |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCNA1-1-E | Cyclin A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7000 | 0.33 | Binding ≤ 10μM |
| CCNA2-1-E | Cyclin A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7000 | 0.33 | Binding ≤ 10μM |
| CCNB-1-E | G2/mitotic-specific Cyclin B (cluster #1 Of 1), Eukaryotic | Eukaryotes | 7000 | 0.33 | Binding ≤ 10μM |
| CCNB1-1-E | G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7000 | 0.33 | Binding ≤ 10μM |
| CCNB2-1-E | G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7000 | 0.33 | Binding ≤ 10μM |
| CCNB3-1-E | G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7000 | 0.33 | Binding ≤ 10μM |
| CCNE1-1-E | G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7000 | 0.33 | Binding ≤ 10μM |
| CCNE2-1-E | G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7000 | 0.33 | Binding ≤ 10μM |
| CDK1-4-E | Cyclin-dependent Kinase 1 (cluster #4 Of 4), Eukaryotic | Eukaryotes | 7000 | 0.33 | Binding ≤ 10μM |
| CDK2-4-E | Cyclin-dependent Kinase 2 (cluster #4 Of 5), Eukaryotic | Eukaryotes | 7000 | 0.33 | Binding ≤ 10μM |
| CDK5-1-E | Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3000 | 0.35 | Binding ≤ 10μM |
| MK01-1-E | Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 7000 | 0.33 | Binding ≤ 10μM |
| Z104294-1-O | Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other | Other | 7000 | 0.33 | Binding ≤ 10μM |
| Z104296-2-O | Cyclin-dependent Kinase 1/cyclin B1 (cluster #2 Of 2), Other | Other | 7000 | 0.33 | Binding ≤ 10μM |
| Z50425-15-O | Plasmodium Falciparum (cluster #15 Of 22), Other | Other | 8000 | 0.32 | Functional ≤ 10μM |
| Z80156-9-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #9 Of 12), Other | Other | 50 | 0.46 | Functional ≤ 10μM |
| Z80682-11-O | A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other | Other | 57 | 0.46 | Functional ≤ 10μM |
| Z80783-1-O | COLO1 (cluster #1 Of 1), Other | Other | 87 | 0.45 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 7 | 0.52 | Binding ≤ 1μM |
| CCNA1_HUMAN | P78396 | Cyclin A1, Human | 10000 | 0.32 | Binding ≤ 10μM |
| CCNA2_HUMAN | P20248 | Cyclin A2, Human | 10000 | 0.32 | Binding ≤ 10μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 4600 | 0.34 | Binding ≤ 10μM |
| Z104296 | Z104296 | Cyclin-dependent Kinase 1/cyclin B1 | 7000 | 0.33 | Binding ≤ 10μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 10000 | 0.32 | Binding ≤ 10μM |
| CDK5_HUMAN | Q00535 | Cyclin-dependent Kinase 5, Human | 3000 | 0.35 | Binding ≤ 10μM |
| Z104294 | Z104294 | Cyclin-dependent Kinase 5/CDK5 Activator 1 | 7000 | 0.33 | Binding ≤ 10μM |
| CCNE1_HUMAN | P24864 | G1/S-specific Cyclin E1, Human | 10000 | 0.32 | Binding ≤ 10μM |
| CCNE2_HUMAN | O96020 | G1/S-specific Cyclin E2, Human | 10000 | 0.32 | Binding ≤ 10μM |
| CCNB_MARGL | P15206 | G2/mitotic-specific Cyclin B, Margl | 7000 | 0.33 | Binding ≤ 10μM |
| CCNB1_HUMAN | P14635 | G2/mitotic-specific Cyclin B1, Human | 7000 | 0.33 | Binding ≤ 10μM |
| CCNB2_HUMAN | O95067 | G2/mitotic-specific Cyclin B2, Human | 7000 | 0.33 | Binding ≤ 10μM |
| CCNB3_HUMAN | Q8WWL7 | G2/mitotic-specific Cyclin B3, Human | 7000 | 0.33 | Binding ≤ 10μM |
| MK01_HUMAN | P28482 | MAP Kinase ERK2, Human | 7000 | 0.33 | Binding ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 57 | 0.46 | Functional ≤ 10μM |
| Z80783 | Z80783 | COLO1 | 87 | 0.45 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 50 | 0.46 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.32 | Functional ≤ 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 Ras | |
| 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 | |
| ERK2 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 | |
| Golgi Cisternae Pericentriolar Stack Reorganization | |
| Growth hormone receptor signaling | |
| 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 | |
| phospho-PLA2 pathway | |
| 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 | |
| Recycling pathway of L1 | |
| 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 PLK1 Activity at G2/M Transition | |
| Resolution of Sister Chromatid Cohesion | |
| RSK activation | |
| SCF(Skp2)-mediated degradation of p27/p21 | |
| Senescence-Associated Secretory Phenotype (SASP) | |
| Signal attenuation | |
| Signal transduction by L1 | |
| Signaling by FGFR | |
| Thrombin signalling through proteinase activated receptors (PARs) |
No pre-computed analogs available. Try a structural similarity search.