| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 9th, 2011 | 27 | No |
Popular Name: methyl methyl
None
| 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) | 2.62 | 11.44 | -24.46 | 1 | 7 | 0 | 93 | 387.802 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ANDR-1-E | Androgen Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 4600 | 0.28 | Functional ≤ 10μM |
| GCR-1-E | Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2900 | 0.29 | Functional ≤ 10μM |
| MCR-1-E | Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 123 | 0.36 | Functional ≤ 10μM |
| PRGR-1-E | Progesterone Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7000 | 0.27 | Functional ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 100 | 0.36 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 800 | 0.32 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ANDR_HUMAN | P10275 | Androgen Receptor, Human | 4600 | 0.28 | Functional ≤ 10μM |
| GCR_HUMAN | P04150 | Glucocorticoid Receptor, Human | 2900 | 0.29 | Functional ≤ 10μM |
| MCR_HUMAN | P08235 | Mineralocorticoid Receptor, Human | 123 | 0.36 | Functional ≤ 10μM |
| PRGR_HUMAN | P06401 | Progesterone Receptor, Human | 7000 | 0.27 | Functional ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 100 | 0.36 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 800 | 0.32 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| BMAL1:CLOCK,NPAS2 activates circadian gene expression | |
| CYP2E1 reactions | |
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.
