| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 21st, 2008 | 27 | No |
Popular Name: 4-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridylidene)methyl]-2-furyl]benzenesulfonamide 4-[5-[(Z)-(5-cyano-4-methyl-2,6-…
| 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) | 1.50 | 3.02 | -28.99 | 3 | 8 | 0 | 147 | 383.385 | 3 | ↓ |
| Hi High (pH 8-9.5) | 1.96 | 0.31 | -70.87 | 2 | 8 | -1 | 150 | 382.377 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KLKB1-2-E | Plasma Kallikrein (cluster #2 Of 3), Eukaryotic | Eukaryotes | 5500 | 0.27 | Binding ≤ 10μM |
| LEF-1-B | Anthrax Lethal Factor (cluster #1 Of 2), Bacterial | Bacteria | 8300 | 0.26 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LEF_BACAN | P15917 | Anthrax Lethal Factor, Bacan | 5400 | 0.27 | Binding ≤ 10μM |
| KLKB1_HUMAN | P03952 | Plasma Kallikrein, Human | 5500 | 0.27 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Activation of Matrix Metalloproteinases | |
| Intrinsic Pathway | |
| Uptake and function of anthrax toxins |
