| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 19th, 2008 | 35 | No |
2,2-Diphenyl-N-{2,2,2-trichloro-1-[3-(4-fluoro-3-nitro-phenyl)-thioureido]-ethyl}-acetamide
| 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) | 5.52 | 13.45 | -25.32 | 3 | 7 | 0 | 99 | 555.846 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ATM-1-E | Serine-protein Kinase ATM (cluster #1 Of 2), Eukaryotic | Eukaryotes | 200 | 0.27 | Binding ≤ 10μM |
| ATR-1-E | Serine-protein Kinase ATR (cluster #1 Of 2), Eukaryotic | Eukaryotes | 200 | 0.27 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ATM_HUMAN | Q13315 | Serine-protein Kinase ATM, Human | 200 | 0.27 | Binding ≤ 1μM |
| ATR_HUMAN | Q13535 | Serine-protein Kinase ATR, Human | 200 | 0.27 | Binding ≤ 1μM |
| ATM_HUMAN | Q13315 | Serine-protein Kinase ATM, Human | 200 | 0.27 | Binding ≤ 10μM |
| ATR_HUMAN | Q13535 | Serine-protein Kinase ATR, Human | 200 | 0.27 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Activation of ATR in response to replication stress | |
| ATM mediated phosphorylation of repair proteins | |
| ATM mediated response to DNA double-strand break | |
| Autodegradation of the E3 ubiquitin ligase COP1 | |
| DNA Damage/Telomere Stress Induced Senescence | |
| G2/M DNA damage checkpoint | |
| Meiotic recombination | |
| Meiotic synapsis | |
| Recruitment of repair and signaling proteins to double-strand breaks | |
| Regulation of HSF1-mediated heat shock response | |
| Regulation of the Fanconi anemia pathway | |
| Stabilization of p53 | |
| Ubiquitin Mediated Degradation of Phosphorylated Cdc25A |
