CHEMBL3354594
SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O |
InChIKey | PVVHQWISMVJHFK-NIFJBHDKSA-N |
Chemical properties
Hydrogen bond acceptors | 13 |
Hydrogen bond donors | 11 |
Rotatable bonds | 20 |
Molecular weight (Da) | 1041.5 |
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 |
OT | OXYR | Human | Vasopressin and oxytocin | A | pKi | 8.96 | 8.96 | 8.96 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
V1B | V1BR | Human | Vasopressin and oxytocin | A | pEC50 | 6.75 | 6.75 | 6.75 | ChEMBL |
OT | OXYR | Human | Vasopressin and oxytocin | A | pEC50 | 10.1 | 10.35 | 10.6 | ChEMBL |
V2 | V2R | Human | Vasopressin and oxytocin | A | pEC50 | 6.48 | 6.48 | 6.48 | ChEMBL |
V1A | V1AR | Human | Vasopressin and oxytocin | A | pIC50 | 5.92 | 5.92 | 5.92 | ChEMBL |