| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 27 | No |
Popular Name: (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate (1S)-2-oxo-1-phenyl-2-[(1,3,4-tr…
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| 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) | 1.17 | 6.99 | -13.11 | 2 | 8 | 0 | 122 | 366.329 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.26e-02 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CASP2-2-E | Caspase-2 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 233 | 0.34 | Binding ≤ 10μM |
| CASP3-1-E | Caspase-3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 40 | 0.38 | Binding ≤ 10μM |
| CASP6-1-E | Caspase-6 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 216 | 0.35 | Binding ≤ 10μM |
| CASP7-1-E | Caspase-7 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 63 | 0.37 | Binding ≤ 10μM |
| CASP8-1-E | Caspase-8 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 425 | 0.33 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CASP2_HUMAN | P42575 | Caspase-2, Human | 233 | 0.34 | Binding ≤ 1μM |
| CASP3_HUMAN | P42574 | Caspase-3, Human | 40 | 0.38 | Binding ≤ 1μM |
| CASP6_HUMAN | P55212 | Caspase-6, Human | 216 | 0.35 | Binding ≤ 1μM |
| CASP7_HUMAN | P55210 | Caspase-7, Human | 63 | 0.37 | Binding ≤ 1μM |
| CASP8_HUMAN | Q14790 | Caspase-8, Human | 425 | 0.33 | Binding ≤ 1μM |
| CASP2_HUMAN | P42575 | Caspase-2, Human | 233 | 0.34 | Binding ≤ 10μM |
| CASP3_HUMAN | P42574 | Caspase-3, Human | 40 | 0.38 | Binding ≤ 10μM |
| CASP6_HUMAN | P55212 | Caspase-6, Human | 216 | 0.35 | Binding ≤ 10μM |
| CASP7_HUMAN | P55210 | Caspase-7, Human | 63 | 0.37 | Binding ≤ 10μM |
| CASP8_HUMAN | Q14790 | Caspase-8, Human | 425 | 0.33 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Activation of caspases through apoptosome-mediated cleavage | |
| Activation of DNA fragmentation factor | |
| Activation, myristolyation of BID and translocation to mitochondria | |
| Apoptotic cleavage of cell adhesion proteins | |
| Apoptotic cleavage of cellular proteins | |
| Apoptotic execution phase | |
| Breakdown of the nuclear lamina | |
| Caspase-8 activation by cleavage | |
| Caspase-mediated cleavage of cytoskeletal proteins | |
| Degradation of the extracellular matrix | |
| Dimerization of procaspase-8 | |
| FasL/ CD95L signaling | |
| NADE modulates death signalling | |
| NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10 | |
| NOD1/2 Signaling Pathway | |
| Regulation by c-FLIP | |
| 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 | |
| TRAIL signaling | |
| TRIF-mediated programmed cell death |
No pre-computed analogs available. Try a structural similarity search.
