RITONAVIR
SMILES | CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 |
InChIKey | NCDNCNXCDXHOMX-XGKFQTDJSA-N |
Chemical properties
Hydrogen bond acceptors | 9 |
Hydrogen bond donors | 4 |
Rotatable bonds | 17 |
Molecular weight (Da) | 720.3 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | No |
Database connections
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
NK2 | NK2R | Human | Tachykinin | A | pKi | 6.06 | 6.06 | 6.06 | ChEMBL |
V1A | V1AR | Human | Vasopressin and oxytocin | A | pKi | 5.3 | 5.3 | 5.3 | ChEMBL |
κ | OPRK | Human | Opioid | A | pKi | 5.26 | 5.26 | 5.26 | ChEMBL |
μ | OPRM | Human | Opioid | A | pKi | 4.58 | 4.58 | 4.58 | ChEMBL |
NK2 | NK2R | Human | Tachykinin | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
κ | OPRK | Human | Opioid | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
μ | OPRM | Human | Opioid | A | pKi | 8.34 | 8.34 | 8.34 | Drug Central |
V1A | V1AR | Human | Vasopressin and oxytocin | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
NK2 | NK2R | Human | Tachykinin | A | pIC50 | 5.58 | 5.58 | 5.58 | ChEMBL |
V1A | V1AR | Human | Vasopressin and oxytocin | A | pIC50 | 4.91 | 4.91 | 4.91 | ChEMBL |
NPS | NPSR1 | Human | Neuropeptide S | A | Potency | 4.9 | 4.9 | 4.9 | ChEMBL |
κ | OPRK | Human | Opioid | A | pIC50 | 4.87 | 4.87 | 4.87 | ChEMBL |
μ | OPRM | Human | Opioid | A | pIC50 | 4.18 | 4.18 | 4.18 | ChEMBL |