| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 10th, 2008 | 26 | No |
Popular Name: 2-(4-benzylpiperazin-1-yl)-N-[(2-hydroxyphenyl)methyleneamino]acetamide 2-(4-benzylpiperazin-1-yl)-N-[(2…
| 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 | 5.75 | -47.19 | 3 | 6 | 1 | 69 | 353.446 | 6 | ↓ |
| Hi High (pH 8-9.5) | 2.65 | 3.52 | -18.21 | 2 | 6 | 0 | 68 | 352.438 | 6 | ↓ |
| Hi High (pH 8-9.5) | 2.65 | 4.31 | -63.98 | 1 | 6 | -1 | 71 | 351.43 | 6 | ↓ |
| Mid Mid (pH 6-8) | 2.65 | 5.9 | -49.71 | 3 | 6 | 1 | 69 | 353.446 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CASP3-1-E | Caspase-3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 430 | 0.34 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CASP3_HUMAN | P42574 | Caspase-3, Human | 430 | 0.34 | Binding ≤ 1μM |
| CASP3_HUMAN | P42574 | Caspase-3, Human | 1740 | 0.31 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Activation of caspases through apoptosome-mediated cleavage | |
| Activation of DNA fragmentation factor | |
| Apoptotic cleavage of cell adhesion proteins | |
| Apoptotic cleavage of cellular proteins | |
| Caspase-mediated cleavage of cytoskeletal proteins | |
| Degradation of the extracellular matrix | |
| NADE modulates death signalling | |
| Role of DCC in regulating apoptosis | |
| Signaling by Hippo | |
| SMAC binds to IAPs | |
| SMAC-mediated dissociation of IAP:caspase complexes | |
| Stimulation of the cell death response by PAK-2p34 |
