| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 11th, 2010 | 37 | Yes |
None
| 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) | 4.22 | 12.81 | -49.88 | 2 | 7 | 1 | 71 | 489.603 | 4 | ↓ |
| Hi High (pH 8-9.5) | 4.22 | 10.49 | -13.6 | 1 | 7 | 0 | 70 | 488.595 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 4.22 | 13.27 | -87.02 | 3 | 7 | 2 | 72 | 490.611 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BRAF-1-E | Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1 | 0.34 | Binding ≤ 10μM |
| Z103203-1-O | A375 (cluster #1 Of 3), Other | Other | 300 | 0.25 | Functional ≤ 10μM |
| Z80054-1-O | Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other | Other | 1300 | 0.22 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 270 | 0.25 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BRAF_HUMAN | P15056 | Serine/threonine-protein Kinase B-raf, Human | 0.9 | 0.34 | Binding ≤ 1μM |
| BRAF_HUMAN | P15056 | Serine/threonine-protein Kinase B-raf, Human | 0.9 | 0.34 | Binding ≤ 10μM |
| Z103203 | Z103203 | A375 | 300 | 0.25 | Functional ≤ 10μM |
| Z80054 | Z80054 | Caco-2 (Colon Adenocarcinoma Cells) | 1300 | 0.22 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 270 | 0.25 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| ARMS-mediated activation | |
| CREB phosphorylation through the activation of Ras | |
| Frs2-mediated activation | |
| Signalling to p38 via RIT and RIN | |
| Spry regulation of FGF signaling |
No pre-computed analogs available. Try a structural similarity search.