| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 18th, 2005 | 36 | Yes |
Popular Name: CGS 21680 HYDROCHLORIDE CGS 21680 HYDROCHLORIDE
Find On: PubMed — Wikipedia — Google
CAS Numbers: 120225-54-9; 124182-57-6 , 124182-57-6 , 124431-80-7 , [120225-54-9] , [120225-64-1] , [124182-57-6]
| 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) | 1.61 | 6.05 | -59.85 | 6 | 13 | -1 | 201 | 498.52 | 10 | ↓ |
| Hi High (pH 8-9.5) | 3.42 | 7.24 | -6.72 | 0 | 1 | 0 | 17 | 194.299 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 1.61 | 6.43 | -70.08 | 7 | 13 | 0 | 202 | 499.528 | 10 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Target | 5-alpha Reductase | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 6437 | 0.20 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 9 | 0.31 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 51 | 0.28 | Binding ≤ 10μM |
| AA2BR-1-E | Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 9 | 0.31 | Binding ≤ 10μM |
| AA3R-1-E | Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 68 | 0.28 | Binding ≤ 10μM |
| AA1R-1-E | Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8200 | 0.20 | Functional ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 115 | 0.27 | Functional ≤ 10μM |
| Z100081-2-O | PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other | Other | 83 | 0.28 | Functional ≤ 10μM |
| Z102306-1-O | Aorta (cluster #1 Of 6), Other | Other | 69 | 0.28 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 1.3 | 0.35 | Binding ≤ 1μM |
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 289 | 0.25 | Binding ≤ 1μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 10 | 0.31 | Binding ≤ 1μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 51.3 | 0.28 | Binding ≤ 1μM |
| AA2BR_RAT | P29276 | Adenosine A2b Receptor, Rat | 10 | 0.31 | Binding ≤ 1μM |
| AA3R_RAT | P28647 | Adenosine A3 Receptor, Rat | 584 | 0.24 | Binding ≤ 1μM |
| AA3R_HUMAN | P33765 | Adenosine A3 Receptor, Human | 584 | 0.24 | Binding ≤ 1μM |
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 289 | 0.25 | Binding ≤ 10μM |
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 1.3 | 0.35 | Binding ≤ 10μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 10 | 0.31 | Binding ≤ 10μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 51.3 | 0.28 | Binding ≤ 10μM |
| AA2BR_RAT | P29276 | Adenosine A2b Receptor, Rat | 10 | 0.31 | Binding ≤ 10μM |
| AA3R_HUMAN | P33765 | Adenosine A3 Receptor, Human | 584 | 0.24 | Binding ≤ 10μM |
| AA3R_RAT | P28647 | Adenosine A3 Receptor, Rat | 584 | 0.24 | Binding ≤ 10μM |
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 8200 | 0.20 | Functional ≤ 10μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 115 | 0.27 | Functional ≤ 10μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 19 | 0.30 | Functional ≤ 10μM |
| Z102306 | Z102306 | Aorta | 263.026799 | 0.26 | Functional ≤ 10μM |
| Z100081 | Z100081 | PBMC (Peripheral Blood Mononuclear Cells) | 58 | 0.28 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| NGF-independant TRKA activation |
