| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 18th, 2009 | 35 | 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) | 4.39 | 9.42 | -42.33 | 4 | 7 | 1 | 97 | 514.343 | 4 | ↓ |
| Hi High (pH 8-9.5) | 4.39 | 8.3 | -30.62 | 2 | 7 | -1 | 97 | 512.327 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KS6A1-1-E | Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 398 | 0.26 | Binding ≤ 10μM |
| KS6B1-1-E | Ribosomal Protein S6 Kinase 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1000 | 0.24 | Binding ≤ 10μM |
| ROCK1-1-E | Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 6 | 0.33 | Binding ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2500 | 0.22 | ADME/T ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5200 | 0.21 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 2500 | 0.22 | ADME/T ≤ 10μM |
| Z102306-1-O | Aorta (cluster #1 Of 6), Other | Other | 256 | 0.26 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ROCK1_HUMAN | Q13464 | Rho-associated Protein Kinase 1, Human | 6 | 0.33 | Binding ≤ 1μM |
| KS6B1_HUMAN | P23443 | Ribosomal Protein S6 Kinase 1, Human | 1000 | 0.24 | Binding ≤ 1μM |
| KS6A1_HUMAN | Q15418 | Ribosomal Protein S6 Kinase Alpha 1, Human | 398 | 0.26 | Binding ≤ 1μM |
| ROCK1_HUMAN | Q13464 | Rho-associated Protein Kinase 1, Human | 6 | 0.33 | Binding ≤ 10μM |
| KS6B1_HUMAN | P23443 | Ribosomal Protein S6 Kinase 1, Human | 1000 | 0.24 | Binding ≤ 10μM |
| KS6A1_HUMAN | Q15418 | Ribosomal Protein S6 Kinase Alpha 1, Human | 398 | 0.26 | Binding ≤ 10μM |
| Z102306 | Z102306 | Aorta | 256 | 0.26 | Functional ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 2500 | 0.22 | ADME/T ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 5200 | 0.21 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 2500 | 0.22 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Apoptotic cleavage of cellular proteins | |
| CREB phosphorylation | |
| CREB phosphorylation through the activation of Ras | |
| CYP2E1 reactions | |
| EPHA-mediated growth cone collapse | |
| EPHB-mediated forward signaling | |
| ERK/MAPK targets | |
| Fatty acids | |
| G alpha (12/13) signalling events | |
| Gastrin-CREB signalling pathway via PKC and MAPK | |
| Miscellaneous substrates | |
| Recycling pathway of L1 | |
| RSK activation | |
| S6K1 signalling | |
| S6K1-mediated signalling | |
| Sema4D induced cell migration and growth-cone collapse | |
| Senescence-Associated Secretory Phenotype (SASP) | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| VEGFA-VEGFR2 Pathway | |
| Xenobiotics |
