| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 13th, 2010 | 25 | No |
Popular Name: (5Z)-2-[[(1S)-1-phenylethyl]amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylene)thiazol-4-one (5Z)-2-[[(1S)-1-phenylethyl]amin…
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) | 3.23 | 7.75 | -16.09 | 2 | 5 | 0 | 71 | 348.431 | 4 | ↓ |
| Hi High (pH 8-9.5) | 3.23 | 7.19 | -43.14 | 1 | 5 | -1 | 73 | 347.423 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CDC7-1-E | Cell Division Cycle 7-related Protein Kinase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 26 | 0.42 | Binding ≤ 10μM |
| Z81034-1-O | A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other | Other | 42 | 0.41 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CDC7_HUMAN | O00311 | Cell Division Cycle 7-related Protein Kinase, Human | 26 | 0.42 | Binding ≤ 1μM |
| CDC7_HUMAN | O00311 | Cell Division Cycle 7-related Protein Kinase, Human | 26 | 0.42 | Binding ≤ 10μM |
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 42 | 0.41 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of ATR in response to replication stress | |
| Activation of the pre-replicative complex |
