| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2008 | 17 | No |
Popular Name: 5-Chloro-7-methylindolin-2-yl-3-thiosemicarbazide 5-Chloro-7-methylindolin-2-yl-3-…
Find On: PubMed — Wikipedia — Google
CAS Number: 625456-91-9
| 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) | 2.15 | 3.3 | -12.39 | 4 | 5 | 0 | 83 | 268.729 | 2 | ↓ |
| Hi High (pH 8-9.5) | 2.60 | 1.48 | -40.21 | 3 | 5 | -1 | 86 | 267.721 | 2 | ↓ |
| Mid Mid (pH 6-8) | 3.23 | 1.66 | -32.4 | 4 | 5 | 0 | 86 | 268.729 | 2 | ↓ |
| Mid Mid (pH 6-8) | 3.23 | 1.13 | -21.07 | 4 | 5 | 0 | 86 | 268.729 | 2 | ↓ |
| Mid Mid (pH 6-8) | 3.23 | 1.72 | -34.02 | 4 | 5 | 0 | 86 | 268.729 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CYSP-3-E | Cruzipain (cluster #3 Of 4), Eukaryotic | Eukaryotes | 3000 | 0.45 | Binding ≤ 10μM |
| Q9N6S8-1-E | Falcipain 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 9400 | 0.41 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CYSP_TRYCR | P25779 | Cruzipain, Trycr | 3000 | 0.45 | Binding ≤ 10μM |
| Q9N6S8_PLAFA | Q9N6S8 | Falcipain 2, Plafa | 9400 | 0.41 | Binding ≤ 10μM |
