| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 26th, 2007 | 33 | No |
Popular Name: Betulonic acid Betulonic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 4481-62-3 , [4481-62-3]
| 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) | 6.86 | 14.43 | -48.14 | 0 | 3 | -1 | 57 | 453.687 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 6.86 | 12.66 | -7.5 | 1 | 3 | 0 | 54 | 454.695 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GPBAR-2-E | G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 4710 | 0.23 | Functional ≤ 10μM |
| NR1H4-2-E | Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic | Eukaryotes | 0 | 0.00 | Functional ≤ 10μM |
| Z100499-2-O | SARS Coronavirus (cluster #2 Of 2), Other | Other | 630 | 0.26 | Functional ≤ 10μM |
| Z103205-2-O | A431 (cluster #2 Of 4), Other | Other | 3260 | 0.23 | Functional ≤ 10μM |
| Z50602-3-O | Human Herpesvirus 1 (cluster #3 Of 5), Other | Other | 2500 | 0.24 | Functional ≤ 10μM |
| Z50652-2-O | Influenza A Virus (cluster #2 Of 4), Other | Other | 5700 | 0.22 | Functional ≤ 10μM |
| Z80186-4-O | K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other | Other | 6000 | 0.22 | Functional ≤ 10μM |
| Z80928-4-O | HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other | Other | 2610 | 0.24 | Functional ≤ 10μM |
| Z81034-2-O | A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other | Other | 2980 | 0.23 | Functional ≤ 10μM |
| Z81252-4-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other | Other | 9770 | 0.21 | Functional ≤ 10μM |
| Z80186-2-O | K562 (Erythroleukemia Cells) (cluster #2 Of 3), Other | Other | 6000 | 0.22 | ADME/T ≤ 10μM |
| Z81115-3-O | KB (Squamous Cell Carcinoma) (cluster #3 Of 3), Other | Other | 3800 | 0.23 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 2980 | 0.23 | Functional ≤ 10μM |
| Z103205 | Z103205 | A431 | 3260 | 0.23 | Functional ≤ 10μM |
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 0.1 | 0.42 | Functional ≤ 10μM |
| GPBAR_HUMAN | Q8TDU6 | G-protein Coupled Bile Acid Receptor 1, Human | 4710 | 0.23 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 2610 | 0.24 | Functional ≤ 10μM |
| Z50602 | Z50602 | Human Herpesvirus 1 | 2500 | 0.24 | Functional ≤ 10μM |
| Z50652 | Z50652 | Influenza A Virus | 5700 | 0.22 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 6000 | 0.22 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 9770 | 0.21 | Functional ≤ 10μM |
| Z100499 | Z100499 | SARS Coronavirus | 630 | 0.26 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 6000 | 0.22 | ADME/T ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 3800 | 0.23 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Class A/1 (Rhodopsin-like receptors) | |
| Endogenous sterols | |
| G alpha (s) signalling events | |
| PPARA activates gene expression | |
| Recycling of bile acids and salts | |
| Synthesis of bile acids and bile salts | |
| Synthesis of bile acids and bile salts via 27-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol |
