| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 8th, 2004 | 24 | No |
Popular Name: (-) - (2R,3R) -2- (3@,4@-dihydroxybenzyl) -3- (3@@,4@@-dihydroxybenzyl) butyrolactone (-) - (2R,3R) -2- (3@,4@-dihydro…
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) | 1.30 | -4.57 | -18.36 | 4 | 6 | 0 | 107 | 330.336 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP19A-1-E | Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6 | 0.48 | Binding ≤ 10μM |
| Q7ZJM1-1-V | Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral | Viruses | 5400 | 0.31 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 6 | 0.48 | Binding ≤ 1μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 6 | 0.48 | Binding ≤ 10μM |
| Q7ZJM1_9HIV1 | Q7ZJM1 | Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 | 5400 | 0.31 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Endogenous sterols | |
| Estrogen biosynthesis |
