| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 20th, 2006 | 15 | No |
| 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) | 0.52 | 0.97 | -11.99 | 5 | 6 | 0 | 108 | 248.695 | 4 | ↓ |
| Hi High (pH 8-9.5) | 0.52 | 1.18 | -41.07 | 4 | 6 | -1 | 110 | 247.687 | 4 | ↓ |
| Hi High (pH 8-9.5) | 0.52 | 1.21 | -38.72 | 4 | 6 | -1 | 110 | 247.687 | 4 | ↓ |
| Mid Mid (pH 6-8) | 0.39 | 1.2 | -19.92 | 5 | 6 | 0 | 114 | 248.695 | 3 | ↓ |
| Mid Mid (pH 6-8) | 0.39 | 1.07 | -40.68 | 6 | 6 | 1 | 112 | 249.703 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| THRB-8-E | Prothrombin (cluster #8 Of 8), Eukaryotic | Eukaryotes | 212 | 0.62 | Binding ≤ 10μM |
| TRY1-4-E | Trypsin I (cluster #4 Of 5), Eukaryotic | Eukaryotes | 1100 | 0.56 | Binding ≤ 10μM |
| TRY2-3-E | Trypsin II (cluster #3 Of 3), Eukaryotic | Eukaryotes | 1100 | 0.56 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| THRB_HUMAN | P00734 | Thrombin, Human | 212 | 0.62 | Binding ≤ 1μM |
| THRB_HUMAN | P00734 | Thrombin, Human | 212 | 0.62 | Binding ≤ 10μM |
| TRY1_HUMAN | P07477 | Trypsin I, Human | 1100 | 0.56 | Binding ≤ 10μM |
| TRY2_HUMAN | P07478 | Trypsin II, Human | 1100 | 0.56 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Activation of Matrix Metalloproteinases | |
| Alpha-defensins | |
| Cell surface interactions at the vascular wall | |
| Cobalamin (Cbl, vitamin B12) transport and metabolism | |
| Collagen degradation | |
| 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 |
No pre-computed analogs available. Try a structural similarity search.