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 |
|---|---|---|---|---|
| FDBD00094 | Reserpine |
|
Antihypertensive Agents; Adrenergic Uptake Inhibitors; Antipsychotic Agents; Adrenergic Antagonists; Cardiovascular System; Rauwolfia Alkaloids; Antiadrenergic Agents, Centrally Acting; BSEP/ABCB11 Inhibitors; | Foe the treatment of hypertension. |
| FDBD00097 | Trospium |
|
Muscarinic Antagonists; Parasympatholytics; Genito Urinary System and Sex Hormones; Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; Drugs for Urinary Frequency and Incontinence; Urological Agents; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the treatment of overactive bladder with symptoms of urge urinary incontinence, urgency, and urinary frequency, detrusor instability and frequency of micturition. |
| FDBD00098 | Adapalene |
|
Anti-Inflammatory Agents, Non-Steroidal; Dermatologic Agents; Anti-Acne Preparations; Dermatologicals; Retinoids for Topical Use in Acne; Anti-Acne Preparations for Topical Use; | For the topical treatment of comedo, papular and pustular acne (acne vulgaris) of the face, chest or back. |
| FDBD00099 | Midodrine |
|
Vasoconstrictor Agents; Sympathomimetics; Adrenergic alpha-1 Receptor Agonists; Cardiovascular System; Cardiac Therapy; Adrenergic and Dopaminergic Agents; Cardiac Stimulants Excl. Cardiac Glycosides; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the treatment of symptomatic orthostatic hypotension (OH). |
| FDBD00100 | Remikiren |
|
Cardiovascular System; Agents Acting on the Renin-Angiotensin System; Renin-Inhibitors; | For the treatment of hypertension and heart failure. |
| FDBD00104 | Eletriptan |
|
Analgesics; Serotonin Antagonists; Serotonin Receptor Agonists; Anti-migraine Agents; Nervous System; Selective Serotonin (5Ht1) Agonists; Antimigraine Preparations; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the acute treatment of migraine with or without aura in adults. |
| FDBD00105 | Bethanidine |
|
Antihypertensive Agents; Adrenergic Agents; Sympatholytics; Cardiovascular System; Guanidine Derivatives; Antiadrenergic Agents, Peripherally Acting; Alpha2 Agonists; | For the treatment of hypertension. |
| FDBD00107 | Oxyphenonium |
|
Muscarinic Antagonists; Parasympatholytics; Mydriatics; Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; Synthetic Anticholinergics, Quaternary Ammonium Compounds; | For the treatment of visceral spasms. |
| FDBD00108 | Nelfinavir |
|
Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 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; | Used in combination with other antiviral drugs in the treatment of HIV in both adults and children. |
| FDBD00110 | Glimepiride |
|
Hypoglycemic Agents; Immunosuppressive Agents; Anti-Arrhythmia Agents; Drugs Used in Diabetes; Alimentary Tract and Metabolism; Blood Glucose Lowering Drugs, Excl. Insulins; Sulfonylureas; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; | For concomitant use with insulin for the treatment of noninsulin-dependent (type 2) diabetes mellitus. |
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
