| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 25th, 2009 | 20 | No |
Popular Name: 3-heptoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole 3-heptoxy-4-(1-methyl-3,6-dihydr…
| 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) | 4.30 | 7.28 | -38.26 | 1 | 4 | 1 | 39 | 296.46 | 8 | ↓ |
| Hi High (pH 8-9.5) | 4.30 | 4.85 | -3.15 | 0 | 4 | 0 | 38 | 295.452 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACM1-1-E | Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 6 | 0.58 | Binding ≤ 10μM |
| ACM1-2-E | Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 9 | 0.56 | Functional ≤ 10μM |
| Z104303-1-O | Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other | Other | 6 | 0.58 | Binding ≤ 10μM |
| Z50512-1-O | Cavia Porcellus (cluster #1 Of 7), Other | Other | 3900 | 0.38 | Functional ≤ 10μM |
| Z50592-8-O | Oryctolagus Cuniculus (cluster #8 Of 8), Other | Other | 9 | 0.56 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104303 | Z104303 | Muscarinic Acetylcholine Receptor | 6.2 | 0.57 | Binding ≤ 1μM |
| ACM1_RAT | P08482 | Muscarinic Acetylcholine Receptor M1, Rat | 12 | 0.55 | Binding ≤ 1μM |
| Z104303 | Z104303 | Muscarinic Acetylcholine Receptor | 6.2 | 0.57 | Binding ≤ 10μM |
| ACM1_RAT | P08482 | Muscarinic Acetylcholine Receptor M1, Rat | 12 | 0.55 | Binding ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 3900 | 0.38 | Functional ≤ 10μM |
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 9 | 0.56 | Functional ≤ 10μM |
| Z50592 | Z50592 | Oryctolagus Cuniculus | 9 | 0.56 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (q) signalling events | |
| Muscarinic acetylcholine receptors |
