WB 4101
SMILES | COC1=C(C(=CC=C1)OC)OCCNCC2C(OC3=CC=CC=C3O2)C4=CC=CC=C4 |
InChIKey | UVEKKXRFQCNLQE-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 6 |
Hydrogen bond donors | 1 |
Rotatable bonds | 9 |
Molecular weight (Da) | 421.2 |
Drug properties
Molecular type | Small molecule |
Physiological/Surrogate | Surrogate |
Approved drug | No |
Database connections
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
α1D | ADA1D | Human | Adrenoceptors | A | pKi | 9.8 | 9.8 | 9.8 | PDSP Ki database |
5-HT2C | K7GSR7 | Pig | 5-Hydroxytryptamine | A | pKi | 6.36 | 6.38 | 6.4 | PDSP Ki database |
5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 6.19 | 6.19 | 6.19 | PDSP Ki database |
5-HT1D | F1MMU1 | Bovine | 5-Hydroxytryptamine | A | pKi | 6.23 | 6.23 | 6.23 | PDSP Ki database |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 5.3 | 5.3 | 5.3 | PDSP Ki database |
5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 5.93 | 6.12 | 6.48 | PDSP Ki database |
5-HT2A | 5HT2A | Pig | 5-Hydroxytryptamine | A | pKi | 5.64 | 5.64 | 5.64 | PDSP Ki database |
α2A | ADA2A | Human | Adrenoceptors | A | pKi | 7.84 | 8.63 | 9.04 | PDSP Ki database |
α2C | ADA2C | Human | Adrenoceptors | A | pKi | 8.5 | 9.15 | 9.57 | PDSP Ki database |
α2C | ADA2C | North American opossum | Adrenoceptors | A | pKi | 8.8 | 8.8 | 8.8 | PDSP Ki database |
α2B | ADA2B | Human | Adrenoceptors | A | pKi | 7.11 | 7.75 | 8.36 | PDSP Ki database |
α2B | ADA2B | Rat | Adrenoceptors | A | pKi | 8.06 | 8.08 | 8.1 | PDSP Ki database |
α1B | ADA1B | Human | Adrenoceptors | A | pKi | 8.28 | 8.44 | 8.6 | PDSP Ki database |
α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 7.54 | 7.54 | 7.54 | PDSP Ki database |
α2A | ADA2A | Pig | Adrenoceptors | A | pKi | 9.02 | 9.02 | 9.02 | PDSP Ki database |
H1 | HRH1 | Rat | Histamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
α1B | A0A4X1U0M4 | Pig | Adrenoceptors | A | pKi | 8.5 | 8.6 | 8.7 | PDSP Ki database |
α1A | Q9TSW7 | Pig | Adrenoceptors | A | pKi | 7.8 | 9.07 | 10.1 | PDSP Ki database |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 8.52 | 8.52 | 8.52 | PDSP Ki database |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |