| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 31st, 2008 | 31 | Yes |
Popular Name: BRD-K45042519-001-01-6 BRD-K45042519-001-01-6
Find On: PubMed — Wikipedia — Google
CAS Number: 178803-51-5
4-[(S)-[(2S,5R)-2,5-DIMETHYL-4-(2-PROPENYL)-1-PIPERAZINYL]PHENYLMETHYL]-N,N-DIETHYLBENZAMIDE
| 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) | 4.43 | 13.47 | -38.56 | 1 | 4 | 1 | 28 | 420.621 | 8 | ↓ |
| Mid Mid (pH 6-8) | 4.43 | 12.92 | -39.4 | 1 | 4 | 1 | 28 | 420.621 | 8 | ↓ |
| Mid Mid (pH 6-8) | 4.43 | 11.28 | -7.97 | 0 | 4 | 0 | 27 | 419.613 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| OPRD-1-E | Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 852 | 0.27 | Binding ≤ 10μM |
| OPRK-1-E | Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 3000 | 0.25 | Binding ≤ 10μM |
| OPRM-1-E | Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 3000 | 0.25 | Binding ≤ 10μM |
| OPRD-1-E | Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 182 | 0.30 | Functional ≤ 10μM |
| OPRM-1-E | Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8583 | 0.23 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| OPRD_RAT | P33533 | Delta Opioid Receptor, Rat | 0.5 | 0.42 | Binding ≤ 1μM |
| OPRD_RAT | P33533 | Delta Opioid Receptor, Rat | 0.5 | 0.42 | Binding ≤ 10μM |
| OPRK_HUMAN | P41145 | Kappa Opioid Receptor, Human | 3000 | 0.25 | Binding ≤ 10μM |
| OPRM_RAT | P33535 | Mu Opioid Receptor, Rat | 3000 | 0.25 | Binding ≤ 10μM |
| OPRD_MOUSE | P32300 | Delta Opioid Receptor, Mouse | 10.5 | 0.36 | Functional ≤ 10μM |
| OPRM_HUMAN | P35372 | Mu Opioid Receptor, Human | 8580 | 0.23 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| G-protein activation | |
| Opioid Signalling | |
| Peptide ligand-binding receptors |
