| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2005 | 38 | 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) | 5.72 | 6.74 | -17.62 | 5 | 8 | 0 | 145 | 516.546 | 6 | ↓ |
| Hi High (pH 8-9.5) | 5.72 | 6.99 | -55.54 | 4 | 8 | -1 | 147 | 515.538 | 6 | ↓ |
| Mid Mid (pH 6-8) | 5.72 | 7.53 | -46.44 | 4 | 8 | -1 | 147 | 515.538 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 198-200o C | Indofine |
| MP | 200 °C | Indofine |
| Mp [°C] | >200 | Acros Organics |
| Target | Cadherin-5(P33151)&Histamine H2 receptor(P25021)&Beta-defensin 2(O15263)&Myeloperoxidase(P05164)&Prostaglandin G/H synthase 2(P35354)&Histamine H1 receptor(P35367)&Corticotropin-releasing factor receptor 1(P34998)&Pyruvate kinase isozymes R/L(P30613)&Inte | Herbal Ingredients Targets |
| PUBCHEM_PATENT_ID | EP0949917A1; WO1998014186A1; WO1999041984A1 | IBM Patent Data |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| Target | Matrix metalloproteinase-9(P14780)&G1/S-specific cyclin-D1(P24385) | Herbal Ingredients Targets |
| P phrase | P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KPCD-1-E | Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic | Eukaryotes | 3000 | 0.20 | Binding ≤ 10μM |
| MAPK2-1-E | MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5400 | 0.19 | Binding ≤ 10μM |
| MAPK5-1-E | MAP Kinase-activated Protein Kinase 5 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1900 | 0.21 | Binding ≤ 10μM |
| AMPC-1-B | Beta-lactamase (cluster #1 Of 6), Bacterial | Bacteria | 1800 | 0.21 | Binding ≤ 10μM |
| AMPH-1-B | Penicillin-binding Protein AmpH (cluster #1 Of 2), Bacterial | Bacteria | 1200 | 0.22 | Binding ≤ 10μM |
| MDH-1-B | Malate Dehydrogenase (cluster #1 Of 1), Bacterial | Bacteria | 700 | 0.23 | Binding ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 3162 | 0.20 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDH_THETH | P10584 | Malate Dehydrogenase, Theth | 700 | 0.23 | Binding ≤ 1μM |
| AMPC_ECOLI | P00811 | Beta-lactamase, Ecoli | 1200 | 0.22 | Binding ≤ 10μM |
| MDH_THETH | P10584 | Malate Dehydrogenase, Theth | 700 | 0.23 | Binding ≤ 10μM |
| MAPK2_HUMAN | P49137 | MAP Kinase-activated Protein Kinase 2, Human | 5400 | 0.19 | Binding ≤ 10μM |
| MAPK5_HUMAN | Q8IW41 | MAP Kinase-activated Protein Kinase 5, Human | 1900 | 0.21 | Binding ≤ 10μM |
| AMPH_ECOLI | P0AD70 | Penicillin-binding Protein AmpH, Ecoli | 1200 | 0.22 | Binding ≤ 10μM |
| KPCD_HUMAN | Q05655 | Protein Kinase C Delta, Human | 3000 | 0.20 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 3162.27766 | 0.20 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| activated TAK1 mediates p38 MAPK activation | |
| Apoptotic cleavage of cellular proteins | |
| Butyrate Response Factor 1 (BRF1) destabilizes mRNA | |
| Calmodulin induced events | |
| CREB phosphorylation | |
| DAG and IP3 signaling | |
| Effects of PIP2 hydrolysis | |
| G alpha (z) signalling events | |
| HuR stabilizes mRNA | |
| Interferon gamma signaling | |
| Oxidative Stress Induced Senescence | |
| p38MAPK events | |
| Regulation of HSF1-mediated heat shock response | |
| Role of phospholipids in phagocytosis | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) | |
| Tristetraprolin (TTP) destabilizes mRNA | |
| VEGFA-VEGFR2 Pathway | |
| VEGFR2 mediated cell proliferation |
