| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 20 | No |
Popular Name: 1-(3,4-dihydroxyphenyl)-2-[(4,6-dimethylpyrimidin-2-yl)thio]ethanone 1-(3,4-dihydroxyphenyl)-2-[(4,6-…
Find On: PubMed — Wikipedia — Google
CAS Number: 430447-82-8
1-(3,4-Dihydroxyphenyl)-2-((4,6-dimethylpyrimidin-2-yl)thio)ethanone
1-(3,4-dihydroxyphenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]ethanone
| 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) | 2.33 | 3.05 | -15.56 | 2 | 5 | 0 | 83 | 290.344 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.33 | 3.99 | -47.82 | 1 | 5 | -1 | 86 | 289.336 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Purity | 95% | Fluorochem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PLAP-1-E | Phospholipase A-2-activating Protein (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2500 | 0.39 | Binding ≤ 10μM |
| PPBN-1-E | Alkaline Phosphatase Placental-like (cluster #1 Of 1), Eukaryotic | Eukaryotes | 600 | 0.44 | Binding ≤ 10μM |
| PPBT-1-E | Alkaline Phosphatase Tissue-nonspecific (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8600 | 0.35 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PPBN_HUMAN | P10696 | Alkaline Phosphatase Placental-like, Human | 600 | 0.44 | Binding ≤ 1μM |
| PPBN_HUMAN | P10696 | Alkaline Phosphatase Placental-like, Human | 600 | 0.44 | Binding ≤ 10μM |
| PPBT_HUMAN | P05186 | Alkaline Phosphatase, Tissue-nonspecific Isozyme, Human | 8600 | 0.35 | Binding ≤ 10μM |
| PLAP_HUMAN | Q9Y263 | Phospholipase A-2-activating Protein, Human | 2500 | 0.39 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.