| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 22 | No |
Popular Name: tert-butyl tert-butyl
| 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) | 3.61 | 5.18 | -13.56 | 2 | 6 | 0 | 91 | 303.362 | 7 | ↓ |
| Hi High (pH 8-9.5) | 3.80 | 2.8 | -43.27 | 1 | 6 | -1 | 98 | 302.354 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CATK-1-E | Cathepsin K (cluster #1 Of 3), Eukaryotic | Eukaryotes | 4100 | 0.34 | Binding ≤ 10μM |
| CATL1-1-E | Cathepsin L (cluster #1 Of 5), Eukaryotic | Eukaryotes | 520 | 0.40 | Binding ≤ 10μM |
| CATS-2-E | Cathepsin S (cluster #2 Of 2), Eukaryotic | Eukaryotes | 620 | 0.40 | Binding ≤ 10μM |
| PAPA1-1-E | Papain (cluster #1 Of 2), Eukaryotic | Eukaryotes | 260 | 0.42 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CATL1_BOVIN | P25975 | Cathepsin L, Bovin | 520 | 0.40 | Binding ≤ 1μM |
| CATL1_HUMAN | P07711 | Cathepsin L, Human | 700 | 0.39 | Binding ≤ 1μM |
| CATS_HUMAN | P25774 | Cathepsin S, Human | 620 | 0.40 | Binding ≤ 1μM |
| PAPA1_CARPA | P00784 | Papain, Carpa | 260 | 0.42 | Binding ≤ 1μM |
| CATK_HUMAN | P43235 | Cathepsin K, Human | 4100 | 0.34 | Binding ≤ 10μM |
| CATL1_BOVIN | P25975 | Cathepsin L, Bovin | 520 | 0.40 | Binding ≤ 10μM |
| CATL1_HUMAN | P07711 | Cathepsin L, Human | 700 | 0.39 | Binding ≤ 10μM |
| CATS_HUMAN | P25774 | Cathepsin S, Human | 620 | 0.40 | Binding ≤ 10μM |
| PAPA1_CARPA | P00784 | Papain, Carpa | 260 | 0.42 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Activation of Matrix Metalloproteinases | |
| Assembly of collagen fibrils and other multimeric structures | |
| Collagen degradation | |
| Degradation of the extracellular matrix | |
| Endosomal/Vacuolar pathway | |
| MHC class II antigen presentation | |
| Trafficking and processing of endosomal TLR |
No pre-computed analogs available. Try a structural similarity search.
