| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 6th, 2010 | 43 | No |
Popular Name: isopropyl isopropyl
| 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) | 0.31 | 9.85 | -54.84 | 5 | 10 | 1 | 137 | 589.713 | 11 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACM1-3-E | Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| ACM2-4-E | Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic | Eukaryotes | 3 | 0.28 | Binding ≤ 10μM |
| ACM3-1-E | Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 32 | 0.24 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 2512 | 0.18 | Binding ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.16 | ADME/T ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.16 | ADME/T ≤ 10μM |
| CP2CJ-1-E | Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.16 | ADME/T ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3981 | 0.18 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 10000 | 0.16 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 0.316227766 | 0.31 | Binding ≤ 1μM |
| ACM2_HUMAN | P08172 | Muscarinic Acetylcholine Receptor M2, Human | 3.16227766 | 0.28 | Binding ≤ 1μM |
| ACM3_HUMAN | P20309 | Muscarinic Acetylcholine Receptor M3, Human | 31.6227766 | 0.24 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 2511.88643 | 0.18 | Binding ≤ 10μM |
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 0.316227766 | 0.31 | Binding ≤ 10μM |
| ACM2_HUMAN | P08172 | Muscarinic Acetylcholine Receptor M2, Human | 3.16227766 | 0.28 | Binding ≤ 10μM |
| ACM3_HUMAN | P20309 | Muscarinic Acetylcholine Receptor M3, Human | 31.6227766 | 0.24 | Binding ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 10000 | 0.16 | ADME/T ≤ 10μM |
| CP2CJ_HUMAN | P33261 | Cytochrome P450 2C19, Human | 10000 | 0.16 | ADME/T ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 10000 | 0.16 | ADME/T ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 3981.07171 | 0.18 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 10000 | 0.16 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Acetylcholine regulates insulin secretion | |
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| CYP2E1 reactions | |
| Fatty acids | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| Methylation | |
| Miscellaneous substrates | |
| Muscarinic acetylcholine receptors | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Voltage gated Potassium channels | |
| Xenobiotics |
