| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 25th, 2009 | 28 | No |
Popular Name: methyl methyl
| 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) | 2.84 | 6.78 | -19.28 | 2 | 8 | 0 | 111 | 396.415 | 12 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAN1-1-E | Calpain 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 120 | 0.35 | Binding ≤ 10μM |
| CASP1-1-E | Caspase-1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 900 | 0.30 | Binding ≤ 10μM |
| CASP3-1-E | Caspase-3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1100 | 0.30 | Binding ≤ 10μM |
| CATB-1-E | Cathepsin B (cluster #1 Of 6), Eukaryotic | Eukaryotes | 300 | 0.33 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAN1_HUMAN | P07384 | Calpain 1, Human | 120 | 0.35 | Binding ≤ 1μM |
| CASP1_HUMAN | P29466 | Caspase-1, Human | 900 | 0.30 | Binding ≤ 1μM |
| CATB_HUMAN | P07858 | Cathepsin B, Human | 300 | 0.33 | Binding ≤ 1μM |
| CAN1_HUMAN | P07384 | Calpain 1, Human | 120 | 0.35 | Binding ≤ 10μM |
| CASP1_HUMAN | P29466 | Caspase-1, Human | 900 | 0.30 | Binding ≤ 10μM |
| CASP3_HUMAN | P42574 | Caspase-3, Human | 1100 | 0.30 | Binding ≤ 10μM |
| CATB_HUMAN | P07858 | Cathepsin B, Human | 300 | 0.33 | 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 | |
| Assembly of collagen fibrils and other multimeric structures | |
| Caspase-mediated cleavage of cytoskeletal proteins | |
| Collagen degradation | |
| Degradation of the extracellular matrix | |
| Interleukin-1 processing | |
| MHC class II antigen presentation | |
| 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 | |
| Trafficking and processing of endosomal TLR |
