Common name
methylsulfanylethane
IUPAC name
methylsulfanylethane
SMILES
S(C)CC
Common name
methylsulfanylethane
IUPAC name
methylsulfanylethane
SMILES
S(C)CC
INCHI
InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3
FORMULA
C3H8S
Common name
methylsulfanylethane
IUPAC name
methylsulfanylethane
Molecular weight
76.161
clogP
0.746
clogS
-1.041
Frequency
0.0089
HBond Acceptor
0
HBond Donor
0
Total PolarSurface Area
25.3
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00011 | S-Adenosylmethionine |
|
Dietary Supplements; Micronutrients; Supplements; CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); | For the treatment of depression, liver disorders, fibromyalgia, and osteoarthritis.Also as a dietary supplement for the support of bone and joint health, as well as mood and emotional well being. |
| FDBD00026 | L-Methionine |
|
Antidotes; Dietary Supplements; Micronutrients; Amino Acids, Essential; Supplements; Genito Urinary System and Sex Hormones; Alimentary Tract and Metabolism; Liver Therapy; Liver Therapy, Lipotropics; Bile and Liver Therapy; Acidifiers; Urological Agents; | Used for protein synthesis including the formation of SAMe, L-homocysteine, L-cysteine, taurine, and sulfate. |
| FDBD00344 | Montelukast |
|
Anti-Asthmatic Agents; Anti-Arrhythmia Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Leukotriene Receptor Antagonists; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of asthma. |
| FDBD00374 | Cimetidine |
|
Anti-Ulcer Agents; Adjuvants; Alimentary Tract and Metabolism; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; H2 Antagonists; BSEP/ABCB11 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment and the management of acid-reflux disorders (GERD), peptic ulcer disease, heartburn, and acid indigestion. |
| FDBD00450 | Nizatidine |
|
Anti-Ulcer Agents; Alimentary Tract and Metabolism; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; H2 Antagonists; | For the treatment of acid-reflux disorders (GERD), peptic ulcer disease, active benign gastric ulcer, and active duodenal ulcer. |
| FDBD00723 | Ranitidine |
|
Anti-Ulcer Agents; Alimentary Tract and Metabolism; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; H2 Antagonists; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Used in the treatment of peptic ulcer disease (PUD), dyspepsia, stress ulcer prophylaxis, and gastroesophageal reflux disease (GERD). |
| FDBD00783 | Famotidine |
|
Anti-Ulcer Agents; Alimentary Tract and Metabolism; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; Cytochrome P-450 CYP2C19 Inducers; H2 Antagonists; | For the treatment of peptic ulcer disease (PUD) and gastroesophageal reflux disease (GERD). |
| FDBD01247 | Cilastatin |
|
Protease Inhibitors; | Combined intravenously with imipenem in order to protect it from dehydropeptidase and prolong its antibacterial effect. |
| FDBD01417 | Cangrelor |
|
Platelet Aggregation Inhibitors; Antithrombotic Agents; Blood and Blood Forming Organs; Platelet Aggregation Inhibitors Excl. Heparin; Purinergic P2Y Receptor Antagonists; | For use as an adjunct to percutaneous coronary intervention (PCI) for reducing the risk of periprocedural myocardial infarction (MI), repeat coronary revascularization, and stent thrombosis (ST) in patients in who have not been treated with a P2Y12 platelet inhibitor and are not being given a glycoprotein IIb/IIIa inhibitor. |
| FDBD01504 | Sulconazole |
|
Dermatologicals; Imidazole and Triazole Derivatives; Antifungals for Topical Use; Antifungals for Dermatological Use; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; | Sulconazole solution 1.0% is indicated for the treatment of tinea cruris and tinea corporis caused by Trichophyton rubrum, Trichophyton mentagrophytes, Epidermophyton floccosum, and Microsporum canis; and for the treatment of tinea versicolor. Effectiveness has not been proven in tinea pedis (athlete's foot). |
26 ,
3
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4eg4_ligand_2_2.mol2 | 4eg4 | 1 | -5.99 | CCSC | 4 |
| 4ega_ligand_2_2.mol2 | 4ega | 1 | -5.99 | CCSC | 4 |
| 4eg5_ligand_2_2.mol2 | 4eg5 | 1 | -5.98 | CCSC | 4 |
| 4eg6_ligand_2_2.mol2 | 4eg6 | 1 | -5.98 | C(SC)C | 4 |
| 4eg7_ligand_2_2.mol2 | 4eg7 | 1 | -5.95 | S(C)CC | 4 |
| 3f3d_ligand_2_2.mol2 | 3f3d | 1 | -5.91 | C(SC)C | 4 |
| 1pfy_ligand_2_13.mol2 | 1pfy | 1 | -5.88 | CCSC | 4 |
| 1pg2_ligand_2_2.mol2 | 1pg2 | 1 | -5.86 | CCSC | 4 |
| 1pfu_ligand_2_5.mol2 | 1pfu | 1 | -5.79 | CCSC | 4 |
142 ,
15
