| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 31st, 2005 | 26 | Yes |
Popular Name: (-)TAN-67; C20168 (-)TAN-67; C20168
Find On: PubMed — Wikipedia — Google
CAS Number: 148545-09-9
(3-HYDROXYPHENYL)-1,2,3,4,4A,5,12,12AA-OCTAHYDROQUINOLINO[2,3,3-G]ISOQUINOLINE DIHYDROBROMIDE
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 4.24 | 8.91 | -53.21 | 2 | 3 | 1 | 38 | 345.466 | 1 | ↓ |
| Mid Mid (pH 6-8) | 4.24 | 9.29 | -91.65 | 3 | 3 | 2 | 39 | 346.474 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 0921; 1 water; 2 hydrogen bromide | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 0921; SALT: 1 water; 2 hydrogen bromide | NIH Clinical Collection via PubChem |
| PUBCHEM_PATENT_ID | US5441956 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| OPRD-1-E | Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1 | 0.48 | Binding ≤ 10μM |
| OPRK-1-E | Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 732 | 0.33 | Binding ≤ 10μM |
| OPRM-1-E | Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 284 | 0.35 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| OPRD_MOUSE | P32300 | Delta Opioid Receptor, Mouse | 1.44 | 0.48 | Binding ≤ 1μM |
| OPRK_CAVPO | P41144 | Kappa Opioid Receptor, Guinea Pig | 732.45 | 0.33 | Binding ≤ 1μM |
| OPRM_MOUSE | P42866 | Mu Opioid Receptor, Mouse | 284.14 | 0.35 | Binding ≤ 1μM |
| OPRD_MOUSE | P32300 | Delta Opioid Receptor, Mouse | 1.44 | 0.48 | Binding ≤ 10μM |
| OPRK_CAVPO | P41144 | Kappa Opioid Receptor, Guinea Pig | 732.45 | 0.33 | Binding ≤ 10μM |
| OPRM_MOUSE | P42866 | Mu Opioid Receptor, Mouse | 284.14 | 0.35 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| G-protein activation | |
| Opioid Signalling | |
| Peptide ligand-binding receptors |
