| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 26 | Yes |
Popular Name: 5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindoline-2,3-dione 5-[(2S)-2-(phenoxymethyl)azetidi…
| 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) | 1.92 | 3.55 | -14.56 | 1 | 7 | 0 | 97 | 372.402 | 5 | ↓ |
| Mid Mid (pH 6-8) | 2.38 | 1.58 | -48.37 | 0 | 7 | -1 | 100 | 371.394 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CASP3-1-E | Caspase-3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 9570 | 0.27 | Binding ≤ 10μM |
| CASP7-1-E | Caspase-7 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1350 | 0.32 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CASP3_HUMAN | P42574 | Caspase-3, Human | 286.7 | 0.35 | Binding ≤ 1μM |
| CASP3_HUMAN | P42574 | Caspase-3, Human | 286.7 | 0.35 | Binding ≤ 10μM |
| CASP7_HUMAN | P55210 | Caspase-7, Human | 1350 | 0.32 | 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 |
![5-[2-(phenoxymethyl)azetidin-1-yl]sulfonylisatin](http://zinc12.docking.org/img/rings/223310.gif)
