| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 26 | Yes |
2- -N-METHYL-N-[ -1-PHENYL-2- ETHYL]ACETAMIDEHYDROCHLORIDE
2-(3,4-Dichlorophenyl)-N-methyl-n-[(1S)-1-phenyl-2-(1-pyrrolidinyl)ethyl]acetamide hydrochloride
| 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) | 4.77 | 13.65 | -44.2 | 1 | 3 | 1 | 25 | 392.35 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| OPRD-1-E | Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 24 | 0.41 | Binding ≤ 10μM |
| OPRD-1-E | Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 600 | 0.34 | Binding ≤ 10μM |
| OPRK-1-E | Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 7 | 0.44 | Binding ≤ 10μM |
| OPRK-1-E | Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 12 | 0.43 | Binding ≤ 10μM |
| OPRM-1-E | Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 53 | 0.39 | Binding ≤ 10μM |
| OPRM-1-E | Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 150 | 0.37 | Binding ≤ 10μM |
| UR2R-1-E | Urotensin II Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4000 | 0.29 | Binding ≤ 10μM |
| OPRK-1-E | Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 0 | 0.00 | Functional ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 26 | 0.41 | ADME/T ≤ 10μM |
| Z50512-1-O | Cavia Porcellus (cluster #1 Of 7), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Z50594-6-O | Mus Musculus (cluster #6 Of 9), Other | Other | 3 | 0.46 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| OPRD_HUMAN | P41143 | Delta Opioid Receptor, Human | 24 | 0.41 | Binding ≤ 1μM |
| OPRK_MOUSE | P33534 | Kappa Opioid Receptor, Mouse | 2.5 | 0.46 | Binding ≤ 1μM |
| OPRK_HUMAN | P41145 | Kappa Opioid Receptor, Human | 0.1 | 0.54 | Binding ≤ 1μM |
| OPRK_CAVPO | P41144 | Kappa Opioid Receptor, Guinea Pig | 1.5 | 0.48 | Binding ≤ 1μM |
| OPRM_HUMAN | P35372 | Mu Opioid Receptor, Human | 53 | 0.39 | Binding ≤ 1μM |
| OPRM_CAVPO | P97266 | Mu Opioid Receptor, Guinea Pig | 11 | 0.43 | Binding ≤ 1μM |
| OPRD_HUMAN | P41143 | Delta Opioid Receptor, Human | 24 | 0.41 | Binding ≤ 10μM |
| OPRK_HUMAN | P41145 | Kappa Opioid Receptor, Human | 0.1 | 0.54 | Binding ≤ 10μM |
| OPRK_CAVPO | P41144 | Kappa Opioid Receptor, Guinea Pig | 1.5 | 0.48 | Binding ≤ 10μM |
| OPRK_MOUSE | P33534 | Kappa Opioid Receptor, Mouse | 2.5 | 0.46 | Binding ≤ 10μM |
| OPRM_CAVPO | P97266 | Mu Opioid Receptor, Guinea Pig | 11 | 0.43 | Binding ≤ 10μM |
| OPRM_HUMAN | P35372 | Mu Opioid Receptor, Human | 53 | 0.39 | Binding ≤ 10μM |
| UR2R_HUMAN | Q9UKP6 | Urotensin II Receptor, Human | 4000 | 0.29 | Binding ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 0.199 | 0.52 | Functional ≤ 10μM |
| OPRK_HUMAN | P41145 | Kappa Opioid Receptor, Human | 0.4 | 0.51 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 1.6 | 0.47 | Functional ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 26 | 0.41 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Fatty acids | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| G-protein activation | |
| Miscellaneous substrates | |
| Opioid Signalling | |
| Peptide ligand-binding receptors | |
| Xenobiotics |
