PDB ligand accession: 3E8
DrugBank: DB15133
PubChem:
ChEMBL:
InChI Key: AHYMHWXQRWRBKT-UHFFFAOYSA-N
SMILES: CN1CCC(COC2=CN=C(N=C2)C2=CC(CN3N=C(C=CC3=O)C3=CC(=CC=C3)C#N)=CC=C2)CC1
Drug action: n/a
Residue | UniProt number | Type of PTM | AlphaFold3 models | Rosetta models | Chai-1 models |
---|---|---|---|---|---|
LYS | 1110 | Acetylation | PyMOL_RFAA | ||
TYR | 1093 | Phosphorylation | PyMOL_RFAA | PyMOL_Chai1 | |
TYR | 1230 | Phosphorylation | PyMOL_RFAA | PyMOL_Chai1 | |
TYR | 1234 | Phosphorylation | PyMOL_RFAA | PyMOL_Chai1 | |
TYR | 1235 | Phosphorylation | PyMOL_RFAA | PyMOL_Chai1 | |
GLU | 1233 | Phosphorylation | |||
LYS | 1161 | Ubiquitination | |||
LYS | 1232 | Ubiquitination |