| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 20th, 2009 | 20 | No |
Popular Name: Bis(4-methyl-1-piperazinylthiocarbonyl) disulfide Bis(4-methyl-1-piperazinylthioca…
Find On: PubMed — Wikipedia — Google
CAS Number: 20231-01-0
| 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) | 1.99 | 7.58 | -51.59 | 1 | 4 | 1 | 14 | 351.612 | 5 | ↓ |
| Mid Mid (pH 6-8) | 1.99 | 5.18 | -12.09 | 0 | 4 | 0 | 13 | 350.604 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 1.99 | 10.42 | -97.88 | 2 | 4 | 2 | 15 | 352.62 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0237792A1; EP0237792B1 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MGLL-6-E | Monoglyceride Lipase (cluster #6 Of 7), Eukaryotic | Eukaryotes | 110 | 0.49 | Binding ≤ 10μM |
| Z80224-3-O | MCF7 (Breast Carcinoma Cells) (cluster #3 Of 14), Other | Other | 350 | 0.45 | Functional ≤ 10μM |
| Z80712-3-O | T47D (Breast Carcinoma Cells) (cluster #3 Of 7), Other | Other | 330 | 0.45 | Functional ≤ 10μM |
| Z81252-5-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #5 Of 11), Other | Other | 3000 | 0.39 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MGLL_HUMAN | Q99685 | Monoglyceride Lipase, Human | 109.64782 | 0.49 | Binding ≤ 1μM |
| MGLL_HUMAN | Q99685 | Monoglyceride Lipase, Human | 109.64782 | 0.49 | Binding ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 350 | 0.45 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 290 | 0.46 | Functional ≤ 10μM |
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 330 | 0.45 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Acyl chain remodeling of DAG and TAG | |
| Arachidonate production from DAG | |
| Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis |
