| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 9th, 2009 | 23 | Yes |
Popular Name: 6-(2-aminoethyl)-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinolin-1-one 6-(2-aminoethyl)-9-(1H-pyrrol-2-…
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) | 2.13 | 5.98 | -65.68 | 5 | 4 | 1 | 76 | 304.373 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CHK1-2-E | Serine/threonine-protein Kinase Chk1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1 | 0.55 | Binding ≤ 10μM |
| Z80877-1-O | NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #1 Of 2), Other | Other | 14 | 0.48 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CHK1_HUMAN | O14757 | Serine/threonine-protein Kinase Chk1, Human | 0.5 | 0.57 | Binding ≤ 1μM |
| CHK1_HUMAN | O14757 | Serine/threonine-protein Kinase Chk1, Human | 0.5 | 0.57 | Binding ≤ 10μM |
| Z80877 | Z80877 | NCI-H1299 (Non-small Cell Lung Carcinoma) | 14 | 0.48 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of ATR in response to replication stress | |
| Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex | |
| G2/M DNA damage checkpoint | |
| Signaling by SCF-KIT | |
| Ubiquitin Mediated Degradation of Phosphorylated Cdc25A |
