| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 1st, 2006 | 25 | Yes |
Popular Name: SB-203580 analogue 2 SB-203580 analogue 2
Find On: PubMed — Wikipedia — Google
CAS Number: 152121-54-5
| 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) | 3.34 | 8.53 | -32.51 | 4 | 4 | 1 | 69 | 331.374 | 3 | ↓ |
| Ref Reference (pH 7) | 3.34 | 8.52 | -32.39 | 4 | 4 | 1 | 69 | 331.374 | 3 | ↓ |
| Mid Mid (pH 6-8) | 3.34 | 8.09 | -8.76 | 3 | 4 | 0 | 68 | 330.366 | 3 | ↓ |
| Mid Mid (pH 6-8) | 3.34 | 8.09 | -9.33 | 3 | 4 | 0 | 68 | 330.366 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Indications | anticancer | KeyOrganics Bioactives |
| PUBCHEM_PATENT_ID | EP0623126A1; US5656644; US5686455; US5916891; WO1993014081A1 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GLR-2-E | Glucagon Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2000 | 0.32 | Binding ≤ 10μM |
| MK11-1-E | MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic | Eukaryotes | 70 | 0.40 | Binding ≤ 10μM |
| MK12-1-E | MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic | Eukaryotes | 70 | 0.40 | Binding ≤ 10μM |
| MK13-1-E | MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic | Eukaryotes | 70 | 0.40 | Binding ≤ 10μM |
| MK14-1-E | MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 70 | 0.40 | Binding ≤ 10μM |
| LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic | Eukaryotes | 50 | 0.41 | Functional ≤ 10μM |
| Z100081-1-O | PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other | Other | 50 | 0.41 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MK14_HUMAN | Q16539 | MAP Kinase P38 Alpha, Human | 70 | 0.40 | Binding ≤ 1μM |
| MK11_HUMAN | Q15759 | MAP Kinase P38 Beta, Human | 70 | 0.40 | Binding ≤ 1μM |
| MK13_HUMAN | O15264 | MAP Kinase P38 Delta, Human | 70 | 0.40 | Binding ≤ 1μM |
| MK12_HUMAN | P53778 | MAP Kinase P38 Gamma, Human | 70 | 0.40 | Binding ≤ 1μM |
| GLR_HUMAN | P47871 | Glucagon Receptor, Human | 2000 | 0.32 | Binding ≤ 10μM |
| MK14_HUMAN | Q16539 | MAP Kinase P38 Alpha, Human | 70 | 0.40 | Binding ≤ 10μM |
| MK11_HUMAN | Q15759 | MAP Kinase P38 Beta, Human | 70 | 0.40 | Binding ≤ 10μM |
| MK13_HUMAN | O15264 | MAP Kinase P38 Delta, Human | 70 | 0.40 | Binding ≤ 10μM |
| MK12_HUMAN | P53778 | MAP Kinase P38 Gamma, Human | 70 | 0.40 | Binding ≤ 10μM |
| LOX5_HUMAN | P09917 | Arachidonate 5-lipoxygenase, Human | 50 | 0.41 | Functional ≤ 10μM |
| Z100081 | Z100081 | PBMC (Peripheral Blood Mononuclear Cells) | 50 | 0.41 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| activated TAK1 mediates p38 MAPK activation | |
| Activation of PPARGC1A (PGC-1alpha) by phosphorylation | |
| Activation of the AP-1 family of transcription factors | |
| ADP signalling through P2Y purinoceptor 1 | |
| CDO in myogenesis | |
| DSCAM interactions | |
| ERK/MAPK targets | |
| G alpha (q) signalling events | |
| G alpha (s) signalling events | |
| Glucagon signaling in metabolic regulation | |
| Glucagon-type ligand receptors | |
| KSRP destabilizes mRNA | |
| NOD1/2 Signaling Pathway | |
| Oxidative Stress Induced Senescence | |
| p38MAPK events | |
| Platelet sensitization by LDL | |
| Synthesis of 5-eicosatetraenoic acids | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) | |
| Synthesis of Lipoxins (LX) | |
| VEGFA-VEGFR2 Pathway |
No pre-computed analogs available. Try a structural similarity search.