Common name
benzene
IUPAC name
benzene
SMILES
c1ccccc1
Common name
benzene
IUPAC name
benzene
SMILES
c1ccccc1
INCHI
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
FORMULA
C6H6
Common name
benzene
IUPAC name
benzene
Molecular weight
78.112
clogP
2.116
clogS
-1.364
Frequency
0.2824
HBond Acceptor
0
HBond Donor
0
Total PolarSurface Area
0
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00638 | Tirofiban |
|
Fibrinolytic Agents; Platelet Aggregation Inhibitors; Antithrombotic Agents; Blood and Blood Forming Organs; Platelet Aggregation Inhibitors Excl. Heparin; | For treatment, in combination with heparin, of acute coronary syndrome, including patients who are to be managed medically and those undergoing PTCA or atherectomy. |
| FDBD00643 | Phenelzine |
|
Antidepressive Agents; Monoamine Oxidase Inhibitors; Nervous System; Antidepressants; Psychoanaleptics; Monoamine Oxidase Inhibitors, Non-Selective; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of major depressive disorder. Has also been used with some success in the management of bulimia nervosa. |
| FDBD00644 | Polymyxin B Sulfate |
|
Anti-Bacterial Agents; Antibiotics; Ophthalmologicals; Sensory Organs; Alimentary Tract and Metabolism; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Antiinfectives; Antibacterials for Intramammary Use; Antidiarrheals, Intestinal Anti-Inflammatory/antiinfective Agents; Otologicals; Ophthalmological and Otological Preparations; Intestinal Antiinfectives; Polymyxins; | For treatment of infections of the urinary tract, meninges, and blood stream, caused by susceptible strains of . |
| FDBD00654 | Tripelennamine |
|
Anti-Allergic Agents; Histamine H1 Antagonists; Histamine Antagonists; Respiratory System; Dermatologicals; Antipruritics, Incl. Antihistamines, Anesthetics, Etc.; Antihistamines for Topical Use; Antihistamines for Systemic Use; Substituted Ethylene Diamines; CYP2D6 Inducers; CYP2D6 Inducers (strong); | Used for the symptomatic relief of hypersensitivity reactions, coughs, and the common cold. |
| FDBD00656 | Primidone |
|
Anticonvulsants; Barbiturates; Nervous System; Antiepileptics; Barbiturates and Derivatives; 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); CYP3A4 Inhibitors; | For the treatment of epilepsy. |
| FDBD00657 | Sulfasalazine |
|
Antirheumatic Agents; Anti-Inflammatory Agents, Non-Steroidal; Gastrointestinal Agents; Anti-Infective Agents; Sulfonamides; Alimentary Tract and Metabolism; Aminosalicylic Acid and Similar Agents; Intestinal Antiinflammatory Agents; Antidiarrheals, Intestinal Anti-Inflammatory/antiinfective Agents; | For the treatment of Crohn's disease and rheumatoid arthritis as a second-line agent. |
| FDBD00658 | Candesartan |
|
Antihypertensive Agents; Angiotensin II Type 1 Receptor Blockers; Angiotensin Receptor Antagonists; Cardiovascular System; Angiotensin II Antagonists, Plain; Agents Acting on the Renin-Angiotensin System; Angiotensin II Antagonists and Diuretics; Angiotensin II Antagonists and Calcium Channel Blockers; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; Angiotensin II Receptor Antagonists; | May be used as a first line agent to treat uncomplicated hypertension, isolated systolic hypertension and left ventricular hypertrophy. May be used as a first line agent to delay progression of diabetic nephropathy. Candesartan may be also used as a second line agent in the treatment of congestive heart failure, systolic dysfunction, myocardial infarction and coronary artery disease in those intolerant of ACE inhibitors. |
| FDBD00659 | Tolazoline |
|
Antihypertensive Agents; Vasodilator Agents; Adrenergic alpha-1 Receptor Antagonists; Adrenergic alpha-Antagonists; Antidotes; Musculo-Skeletal System; Cardiovascular System; Topical Products for Joint and Muscular Pain; Peripheral Vasodilators; Imidazoline Derivatives; | For the treatment of pulmonary artery anomalies. |
| FDBD00663 | Halazepam |
|
Anti-Anxiety Agents; Hypnotics and Sedatives; Benzodiazepines; Neuromuscular Agents; Nervous System; Benzodiazepine Derivatives; Anxiolytics; Psycholeptics; | Used to relieve anxiety, nervousness, and tension associated with anxiety disorders. |
| FDBD00664 | Alfentanil |
|
Anesthetics, Intravenous; Analgesics, Opioid; Narcotics; Anesthetics; Nervous System; Anesthetics, General; Opioid Anesthetics; CYP3A4 Inhibitors; | For the management of postoperative pain and the maintenance of general anesthesia. |
822 ,
83
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4i7j_ligand_frag_0.mol2 | 4i7j | 1 | -6.96 | c1ccccc1 | 6 |
| 4i7j_ligand.mol2 | 4i7j | 1 | -6.96 | c1ccccc1 | 7 |
| 4w52_ligand_frag_0.mol2 | 4w52 | 1 | -6.95 | c1ccccc1 | 6 |
| 4w52_ligand.mol2 | 4w52 | 1 | -6.95 | c1ccccc1 | 7 |
| 1fl3_ligand_frag_0.mol2 | 1fl3 | 1 | -6.92 | c1ccccc1 | 6 |
| 220l_ligand_frag_0.mol2 | 220l | 1 | -6.92 | c1ccccc1 | 6 |
| 220l_ligand.mol2 | 220l | 1 | -6.92 | c1ccccc1 | 7 |
| 223l_ligand_frag_0.mol2 | 223l | 1 | -6.92 | c1ccccc1 | 6 |
| 223l_ligand.mol2 | 223l | 1 | -6.92 | c1ccccc1 | 7 |
| 4w55_ligand_frag_2.mol2 | 4w55 | 1 | -6.92 | c1ccccc1 | 6 |
5255 ,
526
