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 |
|---|---|---|---|---|
| FDBD00112 | Indinavir |
|
Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Indinavir is an antiretroviral drug for the treatment of HIV infection. |
| FDBD00119 | Temazepam |
|
Anti-Anxiety Agents; Hypnotics and Sedatives; GABA Modulators; Benzodiazepines; Nervous System; Benzodiazepine Derivatives; Psycholeptics; 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); CYP3A4 Inhibitors; | For the short-term treatment of insomnia (generally 7-10 days). |
| FDBD00122 | Reboxetine |
|
Nervous System; Antidepressants; Psychoanaleptics; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of clinical depression. |
| FDBD00131 | Ranolazine |
|
Cardiovascular Agents; Sodium Channel Blockers; Cardiovascular System; Cardiac Therapy; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of chronic angina. It should be used in combination with amlodipine, beta-blockers or nitrates. |
| FDBD00133 | Benzatropine |
|
Dopamine Uptake Inhibitors; Antiparkinson Agents; Muscarinic Antagonists; Parasympatholytics; Antidyskinetics; Nervous System; Ethers of Tropine or Tropine Derivatives; Anti-Parkinson Drugs; Anticholinergics; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For use as an adjunct in the therapy of all forms of parkinsonism and also for use in the control of extrapyramidal disorders due to neuroleptic drugs. |
| FDBD00139 | Terconazole |
|
Antifungal Agents; Genito Urinary System and Sex Hormones; Gynecological Antiinfectives and Antiseptics; Triazole Derivatives; | For the treatment of candidiasis (a yeast-like fungal infection) of the vulva and vagina. |
| FDBD00140 | Phenytoin |
|
Anticonvulsants; Voltage-Gated Sodium Channel Blockers; Nervous System; Antiepileptics; Hydantoin Derivatives; 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); CYP3A4 Inhibitors; | For the control of generalized tonic-clonic (grand mal) and complex partial (psychomotor, temporal lobe) seizures and prevention and treatment of seizures occurring during or following neurosurgery. |
| FDBD00145 | Clotrimazole |
|
Antifungal Agents; 14-alpha Demethylase Inhibitors; Anti-Infective Agents, Local; Genito Urinary System and Sex Hormones; Alimentary Tract and Metabolism; Antiinfectives for Systemic Use; Stomatological Preparations; Dermatologicals; Gynecological Antiinfectives and Antiseptics; Imidazole and Triazole Derivatives; Antifungals for Topical Use; Antifungals for Dermatological Use; Antimycotics for Systemic Use; Imidazole Derivatives; Antiinfectives and Antiseptics for Local Oral Treatment; 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; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; Combined Inducers of CYP3A4 and P-glycoprotein; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the local treatment of oropharyngeal candidiasis and vaginal yeast infections, also used in fungal infections of the skin such as ringworm, athlete's foot, and jock itch. |
| FDBD00152 | Metoprolol |
|
Antihypertensive Agents; Adrenergic beta-1 Receptor Antagonists; Sympatholytics; Anti-Arrhythmia Agents; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents; Beta Blocking Agents, Selective, and Thiazides; Beta Blocking Agents and Thiazides; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the management of acute myocardial infarction, angina pectoris, heart failure and mild to moderate hypertension. May be used to treat supraventricular and tachyarrhythmias and as prophylaxis for migraine headaches. |
| FDBD00162 | Olmesartan |
|
Antihypertensive Agents; Angiotensin II Type 1 Receptor Blockers; 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; Angiotensin II Receptor Antagonists; | For the treatment of hypertension. |
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
