| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 7th, 2005 | 35 | Yes |
Popular Name: Argatroban Argatroban
Find On: PubMed — Wikipedia — Google
CAS Numbers: 121785-71-5 , 141396-28-3 , 1762-41-0 , 74863-84-6 , [141396-28-3] , [74863-84-6]
(2R,4R)-1-((2S)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl)-4-methy
141396-28-3; Argatroban (USAN); Argatroban hydrate (JP16); D00181; Novastan (TN)
| 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) | -0.78 | 6.76 | -106.51 | 7 | 11 | 0 | 182 | 508.645 | 10 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0489070B1; EP0530167A1; EP0540747A1; EP0560913A1; EP0565897A1; EP0608828A1; EP0608828B1; EP0608831A1; EP0608831B1; EP0621036A1; EP0621036B1; EP0627929A1; EP0627929B1; EP0656008A1; EP0656008B1; EP0664786B1; EP0665009A1; EP0665009B1; EP0669131A1; EP066913 | IBM Patent Data |
| Target | Others | Selleck Chemicals |
| Target | Thrombin | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| THRB-1-E | Prothrombin (cluster #1 Of 8), Eukaryotic | Eukaryotes | 1 | 0.36 | Binding ≤ 10μM |
| TRY1-3-E | Trypsin I (cluster #3 Of 5), Eukaryotic | Eukaryotes | 5000 | 0.21 | Binding ≤ 10μM |
| THRB-1-E | Thrombin (cluster #1 Of 1), Eukaryotic | Eukaryotes | 38 | 0.30 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| THRB_RAT | P18292 | Thrombin, Rat | 1 | 0.36 | Binding ≤ 1μM |
| THRB_BOVIN | P00735 | Thrombin, Bovin | 61 | 0.29 | Binding ≤ 1μM |
| THRB_HUMAN | P00734 | Thrombin, Human | 1 | 0.36 | Binding ≤ 1μM |
| THRB_RAT | P18292 | Thrombin, Rat | 1 | 0.36 | Binding ≤ 10μM |
| THRB_BOVIN | P00735 | Thrombin, Bovin | 61 | 0.29 | Binding ≤ 10μM |
| THRB_HUMAN | P00734 | Thrombin, Human | 1 | 0.36 | Binding ≤ 10μM |
| TRY1_BOVIN | P00760 | Trypsin I, Bovin | 2900 | 0.22 | Binding ≤ 10μM |
| THRB_HUMAN | P00734 | Thrombin, Human | 38 | 0.30 | Functional ≤ 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 |
