COCAINE
| SMILES | COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C |
| InChIKey | ZPUCINDJVBIVPJ-LJISPDSOSA-N |
Chemical properties
| Hydrogen bond acceptors | 5 |
| Hydrogen bond donors | 0 |
| Rotatable bonds | 3 |
| Molecular weight (Da) | 303.1 |
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 |
| M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | pKi | 4.21 | 4.21 | 4.21 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| D2 | DRD2 | Human | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 4.7 | 4.9 | 5.0 | PDSP Ki database |
| 5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT5A | 5HT5A | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| κ | OPRK | Human | Opioid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| D3 | DRD3 | Rat | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| mGlu5 | GRM5 | Rat | Metabotropic glutamate | C | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| δ | A0A286XTF2 | Guinea pig | Opioid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 5.47 | 5.47 | 5.47 | PDSP Ki database |
| 5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 5.68 | 5.68 | 5.68 | PDSP Ki database |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| D4 | DRD4 | Human | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| D5 | DRD5 | Human | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| H1 | HRH1 | Human | Histamine | A | pKi | 5.67 | 5.67 | 5.67 | PDSP Ki database |
| H2 | HRH2 | Human | Histamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| mGlu2 | GRM2 | Rat | Metabotropic glutamate | C | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| mGlu7 | GRM7 | Rat | Metabotropic glutamate | C | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| mGlu6 | GRM6 | Rat | Metabotropic glutamate | C | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| mGlu1 | GRM1 | Rat | Metabotropic glutamate | C | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| mGlu8 | GRM8 | Rat | Metabotropic glutamate | C | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| H3 | HRH3 | Guinea pig | Histamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| mGlu4 | GRM4 | Rat | Metabotropic glutamate | C | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 4.89 | 4.89 | 4.89 | PDSP Ki database |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 4.89 | 4.89 | 4.89 | PDSP Ki database |
| TA1 | TAAR1 | Rat | Trace amine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| TA1 | TAAR1 | Mouse | Trace amine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | pKi | 4.21 | 4.21 | 4.21 | PDSP Ki database |
| 5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 8.26 | 8.26 | 8.26 | Drug Central |
| α1A | ADA1A | Human | Adrenoceptors | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| H1 | HRH1 | Human | Histamine | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| 5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| α1B | ADA1B | Human | Adrenoceptors | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| H4 | HRH4 | Human | Histamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| μ | OPRM | Human | Opioid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | pKi | 8.38 | 8.38 | 8.38 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| κ | OPRK | Human | Opioid | A | pIC50 | 8.29 | 8.29 | 8.29 | Drug Central |