Ligand Data

Ligand

id 3761
Name vismodegib
SMILES O=C(c1ccc(cc1Cl)S(=O)(=O)C)Nc1ccc(c(c1)c1ccccn1)Cl
InChIKey BPQMGSKTAYIVFO-UHFFFAOYSA-N
Type small-molecule
External Links
Structure pdb 5L7I

Structure

Properties

Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Molecular weight 420.0


Bioactivity

Receptor Affinity (nM) Potency (nM)
GTP Uniprot Species Family Class Min Avg Max Min Avg Max
SMO SMO Mouse Frizzled F (Frizzled) 1.5 22.8 46.0 2.0 3.4 4.7
SMO SMO Human Frizzled F (Frizzled) 0.4 24.2 97.5 2.0 2.5 3.0