| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 8th, 2004 | 26 | Yes |
3811-75-4; D07206; Hexamidine (INN/BAN)
| 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) | 2.00 | -4.42 | -72.39 | 8 | 6 | 2 | 121 | 356.47 | 11 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.42e-02 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ST14-1-E | Matriptase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 924 | 0.32 | Binding ≤ 10μM |
| THRB-5-E | Prothrombin (cluster #5 Of 8), Eukaryotic | Eukaryotes | 224 | 0.36 | Binding ≤ 10μM |
| TRY1-1-E | Trypsin I (cluster #1 Of 5), Eukaryotic | Eukaryotes | 2700 | 0.30 | Binding ≤ 10μM |
| Z50426-1-O | Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other | Other | 15 | 0.42 | Functional ≤ 10μM |
| Z50459-1-O | Leishmania Donovani (cluster #1 Of 8), Other | Other | 1970 | 0.31 | Functional ≤ 10μM |
| Z50725-1-O | Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other | Other | 36 | 0.40 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ST14_HUMAN | Q9Y5Y6 | Matriptase, Human | 924 | 0.32 | Binding ≤ 1μM |
| THRB_HUMAN | P00734 | Thrombin, Human | 224 | 0.36 | Binding ≤ 1μM |
| ST14_HUMAN | Q9Y5Y6 | Matriptase, Human | 924 | 0.32 | Binding ≤ 10μM |
| THRB_HUMAN | P00734 | Thrombin, Human | 224 | 0.36 | Binding ≤ 10μM |
| TRY1_HUMAN | P07477 | Trypsin I, Human | 2700 | 0.30 | Binding ≤ 10μM |
| Z50459 | Z50459 | Leishmania Donovani | 1970 | 0.31 | Functional ≤ 10μM |
| Z50426 | Z50426 | Plasmodium Falciparum (isolate K1 / Thailand) | 15 | 0.42 | Functional ≤ 10μM |
| Z50725 | Z50725 | Trypanosoma Brucei Rhodesiense | 36 | 0.40 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of Matrix Metalloproteinases | |
| Cell surface interactions at the vascular wall | |
| Cobalamin (Cbl, vitamin B12) transport and metabolism | |
| Common Pathway | |
| G alpha (q) signalling events | |
| Gamma-carboxylation of protein precursors | |
| Intrinsic Pathway | |
| Peptide ligand-binding receptors | |
| Platelet Aggregation (Plug Formation) | |
| Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l | |
| Removal of aminoterminal propeptides from gamma-carboxylated proteins | |
| Thrombin signalling through proteinase activated receptors (PARs) | |
| Transport of gamma-carboxylated protein precursors from the endoplasmic reticulu |
