| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 4th, 2009 | 42 | 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) | 1.94 | 13.35 | -49.76 | 3 | 11 | -1 | 171 | 580.658 | 18 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CASP1-1-E | Caspase-1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3 | 0.28 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CASP1_HUMAN | P29466 | Caspase-1, Human | 2.7 | 0.29 | Binding ≤ 1μM |
| CASP1_HUMAN | P29466 | Caspase-1, Human | 2.7 | 0.29 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Interleukin-1 processing | |
| NOD1/2 Signaling Pathway | |
| The AIM2 inflammasome | |
| The IPAF inflammasome | |
| The NLRP3 inflammasome |
![3-phenylpropionic Acid [3-[[2-[[2-(hydrocinnamoylamino)acetyl]amino]acetyl]amino]-2-keto-propyl] Ester](http://zinc12.docking.org/img/rings/149177.gif)
