| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 12th, 2009 | 36 | No |
| 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) | -3.24 | 1.65 | -183.07 | 4 | 15 | -3 | 254 | 513.48 | 17 | ↓ |
| Lo Low (pH 4.5-6) | -3.24 | 0.53 | -124.6 | 5 | 15 | -2 | 251 | 514.488 | 17 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CASP1-1-E | Caspase-1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 22 | 0.30 | Binding ≤ 10μM |
| CASP3-1-E | Caspase-3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 438 | 0.25 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CASP1_HUMAN | P29466 | Caspase-1, Human | 22.3 | 0.30 | Binding ≤ 1μM |
| CASP3_HUMAN | P42574 | Caspase-3, Human | 438 | 0.25 | Binding ≤ 1μM |
| CASP1_HUMAN | P29466 | Caspase-1, Human | 22.3 | 0.30 | Binding ≤ 10μM |
| CASP3_HUMAN | P42574 | Caspase-3, Human | 438 | 0.25 | 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 | |
| Interleukin-1 processing | |
| NADE modulates death signalling | |
| NOD1/2 Signaling Pathway | |
| 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 | |
| The AIM2 inflammasome | |
| The IPAF inflammasome | |
| The NLRP3 inflammasome |
