| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 7th, 2010 | 31 | No |
Popular Name: 2-(1-benzyl-2-oxo-5-thiomorpholinosulfonyl-indolin-3-ylidene)propanedinitrile 2-(1-benzyl-2-oxo-5-thiomorpholi…
| 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) | 2.52 | 9.76 | -16.68 | 0 | 7 | 0 | 107 | 450.545 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CASP1-2-E | Caspase-1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 4575 | 0.24 | Binding ≤ 10μM |
| CASP3-2-E | Caspase-3 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1454 | 0.26 | Binding ≤ 10μM |
| CASP6-1-E | Caspase-6 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 151 | 0.31 | Binding ≤ 10μM |
| CASP7-1-E | Caspase-7 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1625 | 0.26 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CASP6_HUMAN | P55212 | Caspase-6, Human | 151 | 0.31 | Binding ≤ 1μM |
| CASP1_HUMAN | P29466 | Caspase-1, Human | 4575 | 0.24 | Binding ≤ 10μM |
| CASP3_HUMAN | P42574 | Caspase-3, Human | 1454 | 0.26 | Binding ≤ 10μM |
| CASP6_HUMAN | P55212 | Caspase-6, Human | 151 | 0.31 | Binding ≤ 10μM |
| CASP7_HUMAN | P55210 | Caspase-7, Human | 1625 | 0.26 | 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 | |
| Breakdown of the nuclear lamina | |
| 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 |
No pre-computed analogs available. Try a structural similarity search.