| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 8th, 2004 | 23 | Yes |
Popular Name: CIRSIMARITIN CIRSIMARITIN
Find On: PubMed — Wikipedia — Google
CAS Numbers: 6601-62-3 , [6601-62-3]
| 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) | 2.79 | 3.67 | -13.11 | 2 | 6 | 0 | 89 | 314.293 | 3 | ↓ |
| Hi High (pH 8-9.5) | 2.79 | 4.74 | -60.62 | 1 | 6 | -1 | 92 | 313.285 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 1200 | 0.36 | Binding ≤ 10μM |
| AA2AR-3-E | Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic | Eukaryotes | 3000 | 0.34 | Binding ≤ 10μM |
| AA3R-4-E | Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic | Eukaryotes | 1720 | 0.35 | Binding ≤ 10μM |
| ALDR-1-E | Aldose Reductase (cluster #1 Of 5), Eukaryotic | Eukaryotes | 1413 | 0.36 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 1200 | 0.36 | Binding ≤ 10μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 3000 | 0.34 | Binding ≤ 10μM |
| AA3R_HUMAN | P33765 | Adenosine A3 Receptor, Human | 1720 | 0.35 | Binding ≤ 10μM |
| ALDR_RAT | P07943 | Aldose Reductase, Rat | 1412.53754 | 0.36 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| NGF-independant TRKA activation | |
| Pregnenolone biosynthesis |
No pre-computed analogs available. Try a structural similarity search.