| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 24th, 2005 | 24 | No |
Popular Name: 7-((2-(3,5-dibromo-4-hydroxyphenyl)ethyl)amino)-5,8-quinolinedione; nsc668394 7-((2-(3,5-dibromo-4-hydroxyphen…
| 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) | 4.25 | 3.23 | -41.73 | 1 | 5 | -1 | 86 | 451.094 | 3 | ↓ |
| Hi High (pH 8-9.5) | 4.25 | 3.99 | -92.12 | 0 | 5 | -2 | 88 | 450.086 | 3 | ↓ |
| Hi High (pH 8-9.5) | 3.28 | 5.32 | -46.11 | 0 | 5 | -1 | 82 | 451.094 | 3 | ↓ |
| Hi High (pH 8-9.5) | 4.25 | 4.1 | -88.22 | 0 | 5 | -2 | 88 | 450.086 | 3 | ↓ |
| Mid Mid (pH 6-8) | 3.28 | 5.21 | -44.03 | 0 | 5 | -1 | 82 | 451.094 | 3 | ↓ |
| Mid Mid (pH 6-8) | 3.28 | 4.45 | -12.96 | 1 | 5 | 0 | 80 | 452.102 | 3 | ↓ |
| Mid Mid (pH 6-8) | 3.28 | 4.56 | -10.87 | 1 | 5 | 0 | 80 | 452.102 | 3 | ↓ |
| Mid Mid (pH 6-8) | 2.77 | 5.18 | -12.35 | 2 | 5 | 0 | 79 | 452.102 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DUS3-1-E | Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 8500 | 0.30 | Binding ≤ 10μM |
| MPIP2-1-E | Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic | Eukaryotes | 640 | 0.36 | Binding ≤ 10μM |
| PTN1-1-E | Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic | Eukaryotes | 8000 | 0.30 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MPIP2_HUMAN | P30305 | Dual Specificity Phosphatase Cdc25B, Human | 640 | 0.36 | Binding ≤ 1μM |
| MPIP2_HUMAN | P30305 | Dual Specificity Phosphatase Cdc25B, Human | 640 | 0.36 | Binding ≤ 10μM |
| DUS3_HUMAN | P51452 | Dual Specificity Protein Phosphatase 3, Human | 8500 | 0.30 | Binding ≤ 10μM |
| PTN1_HUMAN | P18031 | Protein-tyrosine Phosphatase 1B, Human | 8000 | 0.30 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Cyclin A/B1 associated events during G2/M transition | |
| Cyclin A:Cdk2-associated events at S phase entry | |
| Cyclin B2 mediated events | |
| ERKs are inactivated | |
| Growth hormone receptor signaling | |
| Integrin alphaIIb beta3 signaling | |
| Regulation of IFNA signaling | |
| Regulation of IFNG signaling |
