vismodegib
| SMILES | O=C(c1ccc(cc1Cl)S(=O)(=O)C)Nc1ccc(c(c1)c1ccccn1)Cl |
| InChIKey | BPQMGSKTAYIVFO-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 4 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 4 |
| Molecular weight (Da) | 420.0 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | Yes |
Database connections
| Structure pdb | 5L7I |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| SMO | SMO | Human | Frizzled | F | pKi | 7.79 | 7.79 | 7.79 | Guide to Pharmacology |
| SMO | SMO | Human | Frizzled | F | pKi | 7.79 | 7.85 | 7.91 | ChEMBL |
| SMO | SMO | Human | Frizzled | F | pKd | 7.01 | 7.01 | 7.01 | ChEMBL |
| SMO | SMO | Human | Frizzled | F | pKi | 8.11 | 8.11 | 8.11 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| SMO | SMO | Mouse | Frizzled | F | pIC50 | 6.4 | 7.7 | 8.82 | ChEMBL |
| SMO | SMO | Mouse | Frizzled | F | pEC50 | 8.33 | 8.52 | 8.7 | ChEMBL |
| SMO | SMO | Human | Frizzled | F | pIC50 | 7.13 | 8.0 | 9.4 | ChEMBL |
| SMO | SMO | Human | Frizzled | F | pEC50 | 8.52 | 8.61 | 8.7 | ChEMBL |
| SMO | SMO | Mouse | Frizzled | F | pIC50 | 8.08 | 8.08 | 8.08 | Drug Central |