| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 16th, 2008 | 19 | No |
Popular Name: DNC000029 DNC000029
| 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) | -0.49 | -0.69 | -42.1 | 4 | 7 | -1 | 120 | 323.13 | 0 | ↓ |
| Ref Reference (pH 7) | -0.49 | -0.69 | -40.67 | 4 | 7 | -1 | 120 | 323.13 | 0 | ↓ |
| Mid Mid (pH 6-8) | 0.31 | 0.18 | -39.7 | 4 | 7 | -1 | 114 | 323.13 | 0 | ↓ |
| Mid Mid (pH 6-8) | 0.31 | 0.15 | -15.88 | 5 | 7 | 0 | 117 | 324.138 | 0 | ↓ |
| Mid Mid (pH 6-8) | 0.31 | 0.15 | -23.72 | 5 | 7 | 0 | 117 | 324.138 | 0 | ↓ |
| Mid Mid (pH 6-8) | 0.31 | 0.18 | -44.3 | 4 | 7 | -1 | 114 | 323.13 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0626383A1; EP0626383B1; EP0630245B1; EP0693072A1; EP0711773A1; EP0831834A1; EP0850055A2; US5565448; US5591740; US5616577; US5621099; US5834609; US6103899; WO1993016703A1; WO1994024136A1; WO1995031462A1; WO1999015157A2; WO1999065449A2; WO1999065495A1; WO | IBM Patent Data |
| PUBCHEM_PATENT_ID | EP0630245B1; US5565448; US5616577; WO1993016703A1 | 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 | 22 | 0.56 | Binding ≤ 10μM |
| CCNB2-1-E | G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 22 | 0.56 | Binding ≤ 10μM |
| CCNB3-1-E | G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 22 | 0.56 | Binding ≤ 10μM |
| CDK1-1-E | Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 22 | 0.56 | Binding ≤ 10μM |
| CHK1-1-E | Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1950 | 0.42 | Binding ≤ 10μM |
| CHK2-1-E | Serine/threonine-protein Kinase Chk2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 42 | 0.54 | Binding ≤ 10μM |
| CSK21-1-E | Casein Kinase II Alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7000 | 0.38 | Binding ≤ 10μM |
| GSK3B-1-E | Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic | Eukaryotes | 10 | 0.59 | Binding ≤ 10μM |
| KC1D-1-E | Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic | Eukaryotes | 35 | 0.55 | Binding ≤ 10μM |
| KPCA-1-E | Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic | Eukaryotes | 700 | 0.45 | Binding ≤ 10μM |
| KPCB-1-E | Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1200 | 0.44 | Binding ≤ 10μM |
| M3K5-1-E | Mitogen-activated Protein Kinase Kinase Kinase 5 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 7000 | 0.38 | Binding ≤ 10μM |
| MK01-1-E | Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6 | 0.61 | Binding ≤ 10μM |
| MK01-1-E | Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 9 | 0.59 | Binding ≤ 10μM |
| MP2K1-4-E | Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #4 Of 4), Eukaryotic | Eukaryotes | 3 | 0.63 | Binding ≤ 10μM |
| MP2K1-4-E | Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #4 Of 4), Eukaryotic | Eukaryotes | 6 | 0.61 | Binding ≤ 10μM |
| RAF1-1-E | Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3 | 0.63 | Binding ≤ 10μM |
| RAF1-1-E | Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6 | 0.61 | Binding ≤ 10μM |
| Z104294-1-O | Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other | Other | 28 | 0.56 | Binding ≤ 10μM |
| Z80211-1-O | LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 586 | 0.46 | Functional ≤ 10μM |
| Z80211-1-O | LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 710 | 0.45 | Functional ≤ 10μM |
| Z80548-1-O | THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other | Other | 1360 | 0.43 | Functional ≤ 10μM |
| Z81072-1-O | Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other | Other | 2410 | 0.41 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KC1D_HUMAN | P48730 | Casein Kinase I Delta, Human | 35 | 0.55 | Binding ≤ 1μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 22 | 0.56 | Binding ≤ 1μM |
| Z104294 | Z104294 | Cyclin-dependent Kinase 5/CDK5 Activator 1 | 28 | 0.56 | Binding ≤ 1μM |
| MP2K1_HUMAN | Q02750 | Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human | 3 | 0.63 | Binding ≤ 1μM |
| CCNB1_HUMAN | P14635 | G2/mitotic-specific Cyclin B1, Human | 22 | 0.56 | Binding ≤ 1μM |
| CCNB2_HUMAN | O95067 | G2/mitotic-specific Cyclin B2, Human | 22 | 0.56 | Binding ≤ 1μM |
| CCNB3_HUMAN | Q8WWL7 | G2/mitotic-specific Cyclin B3, Human | 22 | 0.56 | Binding ≤ 1μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 10 | 0.59 | Binding ≤ 1μM |
| MK01_HUMAN | P28482 | MAP Kinase ERK2, Human | 6 | 0.61 | Binding ≤ 1μM |
| M3K5_HUMAN | Q99683 | Mitogen-activated Protein Kinase Kinase Kinase 5, Human | 150 | 0.50 | Binding ≤ 1μM |
| KPCA_HUMAN | P17252 | Protein Kinase C Alpha, Human | 700 | 0.45 | Binding ≤ 1μM |
| CHK2_HUMAN | O96017 | Serine/threonine-protein Kinase Chk2, Human | 42 | 0.54 | Binding ≤ 1μM |
| RAF1_HUMAN | P04049 | Serine/threonine-protein Kinase RAF, Human | 3 | 0.63 | Binding ≤ 1μM |
| KC1D_HUMAN | P48730 | Casein Kinase I Delta, Human | 35 | 0.55 | Binding ≤ 10μM |
| CSK21_HUMAN | P68400 | Casein Kinase II Alpha, Human | 7000 | 0.38 | Binding ≤ 10μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 22 | 0.56 | Binding ≤ 10μM |
| Z104294 | Z104294 | Cyclin-dependent Kinase 5/CDK5 Activator 1 | 28 | 0.56 | Binding ≤ 10μM |
| MP2K1_HUMAN | Q02750 | Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human | 2500 | 0.41 | Binding ≤ 10μM |
| CCNB1_HUMAN | P14635 | G2/mitotic-specific Cyclin B1, Human | 22 | 0.56 | Binding ≤ 10μM |
| CCNB2_HUMAN | O95067 | G2/mitotic-specific Cyclin B2, Human | 22 | 0.56 | Binding ≤ 10μM |
| CCNB3_HUMAN | Q8WWL7 | G2/mitotic-specific Cyclin B3, Human | 22 | 0.56 | Binding ≤ 10μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 10 | 0.59 | Binding ≤ 10μM |
| MK01_HUMAN | P28482 | MAP Kinase ERK2, Human | 6 | 0.61 | Binding ≤ 10μM |
| M3K5_HUMAN | Q99683 | Mitogen-activated Protein Kinase Kinase Kinase 5, Human | 150 | 0.50 | Binding ≤ 10μM |
| KPCA_HUMAN | P17252 | Protein Kinase C Alpha, Human | 700 | 0.45 | Binding ≤ 10μM |
| KPCB_HUMAN | P05771 | Protein Kinase C Beta, Human | 1200 | 0.44 | Binding ≤ 10μM |
| CHK1_HUMAN | O14757 | Serine/threonine-protein Kinase Chk1, Human | 1900 | 0.42 | Binding ≤ 10μM |
| CHK2_HUMAN | O96017 | Serine/threonine-protein Kinase Chk2, Human | 42 | 0.54 | Binding ≤ 10μM |
| RAF1_HUMAN | P04049 | Serine/threonine-protein Kinase RAF, Human | 3 | 0.63 | Binding ≤ 10μM |
| Z81072 | Z81072 | Jurkat (Acute Leukemic T-cells) | 2410 | 0.41 | Functional ≤ 10μM |
| Z80211 | Z80211 | LoVo (Colon Adenocarcinoma Cells) | 586 | 0.46 | Functional ≤ 10μM |
| Z80548 | Z80548 | THP-1 (Acute Monocytic Leukemia Cells) | 1360 | 0.43 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Acetylcholine regulates insulin secretion | |
| Activation of ATR in response to replication stress | |
| Activation of NF-kappaB in B cells | |
| Activation of NIMA Kinases NEK9, NEK6, NEK7 | |
| Activation of the AP-1 family of transcription factors | |
| Advanced glycosylation endproduct receptor signaling | |
| 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 | |
| Ca2+ pathway | |
| Calmodulin induced events | |
| Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex | |
| Circadian Clock | |
| Condensation of Prometaphase Chromosomes | |
| Condensation of Prophase Chromosomes | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| CREB phosphorylation through the activation of Ras | |
| CRMPs in Sema3A signaling | |
| Cyclin A/B1 associated events during G2/M transition | |
| Cyclin B2 mediated events | |
| 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 | |
| Disinhibition of SNARE formation | |
| E2F mediated regulation of DNA replication | |
| E2F-enabled inhibition of pre-replication complex formation | |
| EGFR Transactivation by Gastrin | |
| ERK/MAPK targets | |
| ERK1 activation | |
| ERK2 activation | |
| ERKs are inactivated | |
| FCERI mediated MAPK activation | |
| G alpha (z) signalling events | |
| G0 and Early G1 | |
| G1/S-Specific Transcription | |
| G2/M DNA damage checkpoint | |
| G2/M DNA replication checkpoint | |
| Gastrin-CREB signalling pathway via PKC and MAPK | |
| Golgi Cisternae Pericentriolar Stack Reorganization | |
| GP1b-IX-V activation signalling | |
| Growth hormone receptor signaling | |
| HuR stabilizes mRNA | |
| Inactivation, recovery and regulation of the phototransduction cascade | |
| Interleukin-1 signaling | |
| Loss of Nlp from mitotic centrosomes | |
| Loss of proteins required for interphase microtubule organization from the ce | |
| MASTL Facilitates Mitotic Progression | |
| MEK activation | |
| misspliced GSK3beta mutants stabilize beta-catenin | |
| NCAM signaling for neurite out-growth | |
| Negative regulation of FGFR signaling | |
| Nuclear Pore Complex (NPC) Disassembly | |
| Oncogene Induced Senescence | |
| Oxidative Stress Induced Senescence | |
| phospho-PLA2 pathway | |
| 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 | |
| RAF activation | |
| RAF phosphorylates MEK | |
| Rap1 signalling | |
| 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 KIT signaling | |
| Regulation of PLK1 Activity at G2/M Transition | |
| Resolution of Sister Chromatid Cohesion | |
| Response to elevated platelet cytosolic Ca2+ | |
| RSK activation | |
| S33 mutants of beta-catenin aren't phosphorylated | |
| S37 mutants of beta-catenin aren't phosphorylated | |
| S45 mutants of beta-catenin aren't phosphorylated | |
| Senescence-Associated Secretory Phenotype (SASP) | |
| Signal attenuation | |
| Signal transduction by L1 | |
| Signaling by FGFR | |
| Signaling by SCF-KIT | |
| Stimuli-sensing channels | |
| Syndecan interactions | |
| T41 mutants of beta-catenin aren't phosphorylated | |
| Thrombin signalling through proteinase activated receptors (PARs) | |
| Trafficking of GluR2-containing AMPA receptors | |
| truncations of AMER1 destabilize the destruction complex | |
| Ubiquitin Mediated Degradation of Phosphorylated Cdc25A | |
| Uptake and function of anthrax toxins | |
| VEGFR2 mediated cell proliferation | |
| WNT mediated activation of DVL | |
| WNT5A-dependent internalization of FZD4 |
No pre-computed analogs available. Try a structural similarity search.