| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 16th, 2009 | 30 | No |
Popular Name: 4-[4-(4-carbamimidoyl-2-nitro-phenoxy)butoxy]-3-nitro-benzamidine 4-[4-(4-carbamimidoyl-2-nitro-ph…
| 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) | 0.76 | 7.47 | -100.5 | 8 | 12 | 2 | 213 | 418.41 | 11 | ↓ |
| Hi High (pH 8-9.5) | 0.76 | 7.51 | -61.58 | 7 | 12 | 1 | 212 | 417.402 | 11 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TRY1-1-E | Trypsin I (cluster #1 Of 5), Eukaryotic | Eukaryotes | 5400 | 0.25 | Binding ≤ 10μM |
| Z50426-1-O | Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other | Other | 18 | 0.36 | Functional ≤ 10μM |
| Z50725-1-O | Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other | Other | 181 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TRY1_HUMAN | P07477 | Trypsin I, Human | 5400 | 0.25 | Binding ≤ 10μM |
| Z50426 | Z50426 | Plasmodium Falciparum (isolate K1 / Thailand) | 18 | 0.36 | Functional ≤ 10μM |
| Z50725 | Z50725 | Trypanosoma Brucei Rhodesiense | 181 | 0.31 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of Matrix Metalloproteinases | |
| Cobalamin (Cbl, vitamin B12) transport and metabolism |
