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 |
|---|---|---|---|---|
| FDBD00067 | Ramipril |
|
Angiotensin-Converting Enzyme Inhibitors; Antihypertensive Agents; Lipid Modifying Agents; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors, Plain; ACE Inhibitors and Diuretics; ACE Inhibitors and Calcium Channel Blockers; | For the management of mild to severe hypertension. May be used to reduce cardiovascular mortality following myocardial infarction in hemodynamically stable individuals who develop clinical signs of congestive heart failure within a few days following myocardial infarction. To reduce the rate of death, myocardial infarction and stroke in individuals at high risk of cardiovascular events. May be used to slow the progression of renal disease in individuals with hypertension, diabetes mellitus and microalubinuria or overt nephropathy. |
| FDBD00071 | Amphetamine |
|
Adrenergic Agents; Adrenergic Uptake Inhibitors; Central Nervous System Stimulants; Dopamine Agents; Dopamine Uptake Inhibitors; Sympathomimetics; Amphetamines; Nervous System; Psychoanaleptics; Centrally Acting Sympathomimetics; Psychostimulants, Agents Used for Adhd and Nootropics; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); | For treatment of Attention Deficit Disorder with Hyperactivity (ADDH) and narcolepsy in children. |
| FDBD00072 | Pentagastrin |
|
Diagnostic Agents; Tests for Gastric Secretion; | Used as a diagnostic aid for evaluation of gastric acid secretory function. |
| FDBD00076 | Esmolol |
|
Adrenergic beta-1 Receptor Antagonists; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents; | For the rapid control of ventricular rate in patients with atrial fibrillation or atrial flutter in perioperative, postoperative, or other emergent circumstances where short term control of ventricular rate with a short-acting agent is desirable. Also used in noncompensatory sinus tachycardia where the rapid heart rate requires specific intervention. |
| FDBD00077 | Bortezomib |
|
Antineoplastic Agents; Antineoplastic and Immunomodulating Agents; 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); CYP3A4 Inhibitors; | For treatment of multiple myeloma in patients who have not been successfully treated with at least two previous therapies. |
| FDBD00080 | Phentermine |
|
Adrenergic Agents; Central Nervous System Stimulants; Sympathomimetics; Appetite Depressants; Stimulants; Alimentary Tract and Metabolism; Centrally Acting Antiobesity Products; Antiobesity Preparations, Excl. Diet Products; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the treatment and management of obesity. |
| FDBD00082 | Tramadol |
|
Analgesics; Analgesics, Opioid; Narcotics; Nervous System; Opioids; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | Indicated in the treatment of moderate to severe pain. Consider for those prone to constipation or respiratory depression. Tramadol is used to treat postoperative, dental, cancer, and acute musculosketetal pain and as an adjuvant to NSAID therapy in patients with osteoarthritis. |
| FDBD00084 | Betaxolol |
|
Antihypertensive Agents; Adrenergic beta-1 Receptor Antagonists; Sympatholytics; EENT Preparations; Ophthalmologicals; Sensory Organs; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents; Antiglaucoma Preparations and Miotics; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the management of hypertension. |
| FDBD00091 | Sildenafil |
|
Vasodilator Agents; Phosphodiesterase 5 Inhibitors; Genito Urinary System and Sex Hormones; Drugs Used in Erectile Dysfunction; Cytochrome P-450 CYP2C9 Inhibitors; Urological Agents; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of erectile dysfunction and to relieve symptoms of pulmonary arterial hypertension (PAH). |
| FDBD00092 | Dofetilide |
|
Anti-Arrhythmia Agents; Potassium Channel Blockers; Cardiovascular System; Antiarrhythmics, Class III; Antiarrhythmics, Class I and Iii; Cardiac Therapy; Antiarrythmics, Class I and Iii; CYP3A4 Inhibitors; | For the maintenance of normal sinus rhythm (delay in time to recurrence of atrial fibrillation/atrial flutter [AF/AFl]) in patients with atrial fibrillation/atrial flutter of greater than one week duration who have been converted to normal sinus rhythm. |
822 ,
83
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4yhf_ligand_frag_3.mol2 | 4yhf | 1 | -6.81 | c1ccccc1 | 6 |
| 1q4x_ligand_frag_0.mol2 | 1q4x | 1 | -6.80 | c1ccccc1 | 6 |
| 3fui_ligand_frag_6.mol2 | 3fui | 1 | -6.80 | c1ccccc1 | 6 |
| 4dzy_ligand_frag_2.mol2 | 4dzy | 1 | -6.80 | c1ccccc1 | 6 |
| 4jin_ligand_frag_2.mol2 | 4jin | 1 | -6.80 | c1ccccc1 | 6 |
| 4m3f_ligand_frag_4.mol2 | 4m3f | 1 | -6.80 | c1ccccc1 | 6 |
5255 ,
526
