Common name
3-hydroxypropanoic acid
IUPAC name
3-hydroxypropanoic acid
SMILES
C(O)CC(=O)O
Common name
3-hydroxypropanoic acid
IUPAC name
3-hydroxypropanoic acid
SMILES
C(O)CC(=O)O
INCHI
InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
FORMULA
C3H6O3
Common name
3-hydroxypropanoic acid
IUPAC name
3-hydroxypropanoic acid
Molecular weight
90.078
clogP
-0.632
clogS
0.609
Frequency
0.0038
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
57.53
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00064 | Pravastatin |
|
Anticholesteremic Agents; Hydroxymethylglutaryl-CoA Reductase Inhibitors; HMG CoA Reductase Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of hypercholesterolemia and to reduce the risk of cardiovascular disease. |
| FDBD00217 | Ipratropium bromide |
|
Bronchodilator Agents; Muscarinic Antagonists; Cholinergic Antagonists; Antispasmodics; Respiratory System; Drugs for Obstructive Airway Diseases; Nasal Preparations; Adrenergics, Inhalants; Anticholinergics; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease, including chronic bronchitis and emphysema. |
| FDBD00301 | Hyoscyamine |
|
Anti-Arrhythmia Agents; Bronchodilator Agents; Muscarinic Antagonists; Parasympatholytics; Adjuvants, Anesthesia; Mydriatics; Antispasmodics; Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; Belladonna Alkaloids, Tertiary Amines; Belladonna and Derivatives, Plain; | For treatment of bladder spasms, peptic ulcer disease, diverticulitis, colic, irritable bowel syndrome, cystitis, and pancreatitis. Also used to treat certain heart conditions, to control the symptoms of Parkinson's disease and rhinitis. |
| FDBD00439 | Atropine |
|
Anti-Arrhythmia Agents; Bronchodilator Agents; Muscarinic Antagonists; Parasympatholytics; Adjuvants, Anesthesia; Mydriatics; Ophthalmologicals; Sensory Organs; Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; Anticholinergics; Mydriatics and Cycloplegics; Belladonna Alkaloids, Tertiary Amines; Belladonna and Derivatives, Plain; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; | For the treatment of poisoning by susceptible organophosphorous nerve agents having anti-cholinesterase activity (cholinesterase inhibitors) as well as organophosphorous or carbamate insecticides. |
| FDBD00448 | L-Carnitine |
|
Vitamin B Complex; Dietary Supplements; Alimentary Tract and Metabolism; Amino Acids and Derivatives; | For treatment of primary systemic carnitine deficiency, a genetic impairment of normal biosynthesis or utilization of levocarnitine from dietary sources, or for the treatment of secondary carnitine deficiency resulting from an inborn error of metabolism such as glutaric aciduria II, methyl malonic aciduria, propionic acidemia, and medium chain fatty acylCoA dehydrogenase deficiency. Used therapeutically to stimulate gastric and pancreatic secretions and in the treatment of hyperlipoproteinemias. Parenteral levocarnitine is indicated for the prevention and treatment of carnitine deficiency in patients with end-stage renal disease. |
| FDBD00481 | Candoxatril |
|
Prodrugs; | For treatment of hypertension, improve exercise capacity in patients with CHF receiving angiotensin converting enzyme inhibition. |
| FDBD00927 | Atorvastatin |
|
Anticholesteremic Agents; Hydroxymethylglutaryl-CoA Reductase Inhibitors; Dipeptidyl-Peptidase IV Inhibitors; HMG CoA Reductase Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | |
| FDBD00945 | Fluvastatin |
|
Anticholesteremic Agents; Hydroxymethylglutaryl-CoA Reductase Inhibitors; HMG CoA Reductase Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; 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; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | To be used as an adjunct to dietary therapy to prevent cardiovascular events. May be used as secondary prevention in patients with coronary heart disease (CHD) to reduce the risk of requiring coronary revascularization procedures, for reducing progression of coronary atherosclerosis in hypercholesterolemic patients with CHD, and for the treatment of primary hypercholesterolemia and mixed dyslidipidemia. |
| FDBD00948 | Rosuvastatin |
|
Hydroxymethylglutaryl-CoA Reductase Inhibitors; HMG CoA Reductase Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; | Used as an adjunct to dietary therapy to treat primary hyperlipidemia (heterozygous familial and nonfamilial), mixed dyslipidemia and hypertriglyceridemia. Also indicated for homozygous familial hypercholesterolemia as an adjunct to other lipid-lowering therapies or when other such therapies are not available. Furthermore, it is used to slow the progression of atherosclerosis and for primary prevention of cardiovascular disease. |
| FDBD01543 | Pitavastatin |
|
Hydroxymethylglutaryl-CoA Reductase Inhibitors; Hypolipidemic Agents; HMG CoA Reductase Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; | Pitavastatin is used to lower serum levels of total cholesterol, LDL-C, apolipoprotein B, and triglycerides, and raise levels of HDL-C for the treatment of dyslipidemia. |
11 ,
2
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cda_ligand_1_8.mol2 | 3cda | 1 | -5.89 | C(O)CC(=O)O | 6 |
| 2q6b_ligand_1_7.mol2 | 2q6b | 1 | -5.88 | C(C(=O)O)CO | 6 |
| 3cd5_ligand_1_8.mol2 | 3cd5 | 1 | -5.88 | C(C(=O)O)CO | 6 |
| 3cct_ligand_1_7.mol2 | 3cct | 1 | -5.87 | C(O)CC(=O)O | 6 |
| 3ccw_ligand_1_9.mol2 | 3ccw | 1 | -5.87 | C(O)CC(=O)O | 6 |
| 3cd0_ligand_1_9.mol2 | 3cd0 | 1 | -5.87 | C(C(=O)O)CO | 6 |
| 3cdb_ligand_1_11.mol2 | 3cdb | 1 | -5.87 | C(C(=O)O)CO | 6 |
| 2q1l_ligand_1_7.mol2 | 2q1l | 1 | -5.86 | C(C(=O)O)CO | 6 |
| 2q6c_ligand_1_8.mol2 | 2q6c | 1 | -5.86 | C(O)CC(=O)O | 6 |
| 2r4f_ligand_1_9.mol2 | 2r4f | 1 | -5.86 | C(C(=O)O)CO | 6 |
1253 ,
126
