| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 6th, 2009 | 31 | No |
Popular Name: PPACK,DIHYDROCHLORIDE PPACK,DIHYDROCHLORIDE
Find On: PubMed — Wikipedia — Google
CAS Number: 142036-63-3
D-phenylalanyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl)butyl]-L-prolinamide
| 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) | -1.01 | 6.4 | -50.45 | 8 | 9 | 1 | 156 | 451.979 | 12 | ↓ |
| Mid Mid (pH 6-8) | -1.14 | 6.19 | -54.4 | 8 | 9 | 1 | 159 | 451.979 | 11 | ↓ |
| Mid Mid (pH 6-8) | -1.14 | 6.75 | -94.01 | 9 | 9 | 2 | 160 | 452.987 | 11 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.50e-02 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| THRB-1-E | Prothrombin (cluster #1 Of 8), Eukaryotic | Eukaryotes | 2 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| THRB_HUMAN | P00734 | Thrombin, Human | 1.5 | 0.40 | Binding ≤ 1μM |
| THRB_HUMAN | P00734 | Thrombin, Human | 1.5 | 0.40 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Cell surface interactions at the vascular wall | |
| 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 |
