| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 27th, 2004 | 22 | No |
Popular Name: BRD-A64227845-004-02-8 BRD-A64227845-004-02-8
Find On: PubMed — Wikipedia — Google
CAS Numbers: 104422-04-0; 300561-58-4 , 300561-58-4
(+/-)-7,8-DIHYDROXY-3-ALLYL-1-PHENYL-2,3,4,5-TETRAHYDRO-1H-3-BENZAZEPINE HYDROBROMIDE
N-Allyl-(¡À)-SKF-38393hydrobromide
N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide
| 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) | 3.18 | 6.91 | -43.33 | 3 | 3 | 1 | 45 | 296.39 | 3 | ↓ |
| Mid Mid (pH 6-8) | 3.18 | 4.89 | -6.48 | 2 | 3 | 0 | 44 | 295.382 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD1-1-E | Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 12 | 0.50 | Binding ≤ 10μM |
| DRD1-1-E | Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 2800 | 0.35 | Binding ≤ 10μM |
| DRD1-1-E | Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 25 | 0.48 | Functional ≤ 10μM |
| Z50425-11-O | Plasmodium Falciparum (cluster #11 Of 22), Other | Other | 7943 | 0.32 | Functional ≤ 10μM |
| DRD2-2-E | Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic | Eukaryotes | 2425 | 0.36 | Binding ≤ 10μM |
| DRD2-2-E | Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic | Eukaryotes | 5000 | 0.34 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD1_HUMAN | P21728 | Dopamine D1 Receptor, Human | 12 | 0.50 | Binding ≤ 1μM |
| DRD1_RAT | P18901 | Dopamine D1 Receptor, Rat | 19.7 | 0.49 | Binding ≤ 1μM |
| DRD1_HUMAN | P21728 | Dopamine D1 Receptor, Human | 12 | 0.50 | Binding ≤ 10μM |
| DRD1_RAT | P18901 | Dopamine D1 Receptor, Rat | 2800 | 0.35 | Binding ≤ 10μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 5000 | 0.34 | Binding ≤ 10μM |
| DRD1_RAT | P18901 | Dopamine D1 Receptor, Rat | 25 | 0.48 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 7943.28235 | 0.32 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events |
No pre-computed analogs available. Try a structural similarity search.