PACLITAXEL
SMILES | CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C |
InChIKey | RCINICONZNJXQF-MZXODVADSA-N |
Chemical properties
Hydrogen bond acceptors | 14 |
Hydrogen bond donors | 4 |
Rotatable bonds | 10 |
Molecular weight (Da) | 853.3 |
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 | 5.69 | 5.69 | 5.69 | ChEMBL |
MC5 | MC5R | Human | Melanocortin | A | pKi | 4.79 | 4.79 | 4.79 | ChEMBL |
CCK1 | CCKAR | Human | Cholecystokinin | A | pKi | 5.64 | 5.64 | 5.64 | ChEMBL |
δ | OPRD | Human | Opioid | A | pKi | 5.83 | 5.83 | 5.83 | ChEMBL |
CCK1 | CCKAR | Human | Cholecystokinin | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
MC5 | MC5R | Human | Melanocortin | A | pKi | 8.32 | 8.32 | 8.32 | Drug Central |
δ | OPRD | Human | Opioid | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
NK2 | NK2R | Human | Tachykinin | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
NK2 | NK2R | Human | Tachykinin | A | pIC50 | 5.21 | 5.21 | 5.21 | ChEMBL |
MC5 | MC5R | Human | Melanocortin | A | pIC50 | 4.77 | 4.77 | 4.77 | ChEMBL |
CCK1 | CCKAR | Human | Cholecystokinin | A | pIC50 | 4.94 | 4.94 | 4.94 | ChEMBL |
δ | OPRD | Human | Opioid | A | pIC50 | 5.38 | 5.38 | 5.38 | ChEMBL |
NPS | NPSR1 | Human | Neuropeptide S | A | Potency | 4.9 | 4.9 | 4.9 | ChEMBL |