| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 10 | Yes |
Popular Name: 2,3-dihydro-1H-indazol-3-one 2,3-dihydro-1H-indazol-3-one
Find On: PubMed — Wikipedia — Google
CAS Numbers: 100922-96-1 , 7364-25-2 , [7364-25-2]
| 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) | 1.53 | -1.26 | -7.04 | 2 | 3 | 0 | 49 | 134.138 | 0 | ↓ |
| Mid Mid (pH 6-8) | 1.53 | 0.53 | -47.28 | 1 | 3 | -1 | 52 | 133.13 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 250 - 252 | Enamine Building Blocks |
| MP | 250...252 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| PUBCHEM_PATENT_ID | EP0281309A1; EP0281309B1; EP0584903A1; EP0900088A2; EP1029861A1; US4831031; US4883795; US5206366; US5338846; WO1997041896A2 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5-4-E | Arachidonate 5-lipoxygenase (cluster #4 Of 7), Eukaryotic | Eukaryotes | 2000 | 0.80 | Functional ≤ 10μM |
| Z50588-4-O | Canis Familiaris (cluster #4 Of 7), Other | Other | 700 | 0.86 | Functional ≤ 10μM |
| Z50597-10-O | Rattus Norvegicus (cluster #10 Of 12), Other | Other | 2000 | 0.80 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 2000 | 0.80 | Functional ≤ 10μM |
| LOX5_HUMAN | P09917 | Arachidonate 5-lipoxygenase, Human | 700 | 0.86 | Functional ≤ 10μM |
| Z50588 | Z50588 | Canis Familiaris | 700 | 0.86 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 2000 | 0.80 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Synthesis of 5-eicosatetraenoic acids | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) | |
| Synthesis of Lipoxins (LX) |
No pre-computed analogs available. Try a structural similarity search.