| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 20th, 2010 | 31 | Yes |
| 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) | 4.08 | 9.44 | -20.84 | 2 | 7 | 0 | 85 | 440.841 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MK11-1-E | MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4 | 0.38 | Binding ≤ 10μM |
| MK14-1-E | MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 4 | 0.38 | Binding ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5400 | 0.24 | ADME/T ≤ 10μM |
| Z80548-1-O | THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other | Other | 2 | 0.39 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MK14_HUMAN | Q16539 | MAP Kinase P38 Alpha, Human | 1.4 | 0.40 | Binding ≤ 1μM |
| MK11_HUMAN | Q15759 | MAP Kinase P38 Beta, Human | 4 | 0.38 | Binding ≤ 1μM |
| MK14_HUMAN | Q16539 | MAP Kinase P38 Alpha, Human | 1.4 | 0.40 | Binding ≤ 10μM |
| MK11_HUMAN | Q15759 | MAP Kinase P38 Beta, Human | 4 | 0.38 | Binding ≤ 10μM |
| Z80548 | Z80548 | THP-1 (Acute Monocytic Leukemia Cells) | 1.7 | 0.40 | Functional ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 5400 | 0.24 | ADME/T ≤ 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 | |
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| CDO in myogenesis | |
| DSCAM interactions | |
| ERK/MAPK targets | |
| KSRP destabilizes mRNA | |
| Methylation | |
| NOD1/2 Signaling Pathway | |
| Oxidative Stress Induced Senescence | |
| p38MAPK events | |
| Platelet sensitization by LDL | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| VEGFA-VEGFR2 Pathway |
No pre-computed analogs available. Try a structural similarity search.