| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 15th, 2009 | 45 | No |
Popular Name: methyl methyl
| 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) | 2.27 | 6.01 | -16.36 | 5 | 13 | 0 | 184 | 654.827 | 17 | ↓ |
| Hi High (pH 8-9.5) | 2.45 | 3.61 | -137.98 | 3 | 13 | -2 | 192 | 652.811 | 17 | ↓ |
| Mid Mid (pH 6-8) | 2.27 | 5.8 | -48.93 | 6 | 13 | 1 | 188 | 655.835 | 17 | ↓ |
| Mid Mid (pH 6-8) | 2.27 | 5.63 | -49.28 | 4 | 13 | -1 | 186 | 653.819 | 17 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CATD-1-E | Cathepsin D (cluster #1 Of 1), Eukaryotic | Eukaryotes | 77 | 0.22 | Binding ≤ 10μM |
| RENI-1-E | Renin (cluster #1 Of 1), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CATD_BOVIN | P80209 | Cathepsin D, Bovin | 36 | 0.23 | Binding ≤ 1μM |
| RENI_HUMAN | P00797 | Renin, Human | 0.14 | 0.31 | Binding ≤ 1μM |
| CATD_BOVIN | P80209 | Cathepsin D, Bovin | 36 | 0.23 | Binding ≤ 10μM |
| RENI_HUMAN | P00797 | Renin, Human | 0.14 | 0.31 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Metabolism of Angiotensinogen to Angiotensins |
