| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 14th, 2010 | 25 | No |
Popular Name: BLAHdione BLAHdione
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) | 2.65 | 4.38 | -40.76 | 4 | 6 | 1 | 96 | 327.323 | 0 | ↓ |
| Hi High (pH 8-9.5) | 3.11 | 1.37 | -58.03 | 2 | 6 | -1 | 97 | 325.307 | 0 | ↓ |
| Mid Mid (pH 6-8) | 2.65 | 3.92 | -12.47 | 3 | 6 | 0 | 94 | 326.315 | 0 | ↓ |
| Mid Mid (pH 6-8) | 3.11 | 1.83 | -60.08 | 3 | 6 | 0 | 99 | 326.315 | 0 | ↓ |
| 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 | 5000 | 0.30 | Binding ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 1500 | 0.33 | Functional ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 600 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CHK1_HUMAN | O14757 | Serine/threonine-protein Kinase Chk1, Human | 5000 | 0.30 | Binding ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 1500 | 0.33 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 600 | 0.35 | 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 |
