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 |
|---|---|---|---|---|
| FDBD00258 | Trihexyphenidyl |
|
Antiparkinson Agents; Muscarinic Antagonists; Antidyskinetics; Nervous System; Anti-Parkinson Drugs; Anticholinergics; Tertiary Amines; | Indicated for the treatment of parkinson's disease and extrapyramidal reactions caused by drugs. |
| FDBD00264 | Oxyphencyclimine |
|
Cholinergic Antagonists; Antispasmodics; Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; Synthetic Anticholinergics, Esters With Tertiary Amino Group; | For the treatment of peptic ulcer disease and the relief of smooth muscle spasms in gastrointestinal disorders. |
| FDBD00265 | Triamterene |
|
Diuretics; Epithelial Sodium Channel Blockers; Cardiovascular System; Potassium-Sparing Agents; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; | For the treatment of edema associated with congestive heart failure, cirrhosis of the liver, and the nephrotic syndrome; also in steroid-induced edema, idiopathic edema, and edema due to secondary hyperaldosteronism. |
| FDBD00267 | Procyclidine |
|
Antiparkinson Agents; Muscarinic Antagonists; Antidyskinetics; Nervous System; Anti-Parkinson Drugs; Anticholinergics; Tertiary Amines; | For the treatment of all forms of Parkinson's Disease, as well as control of extrapyramidal reactions induced by antipsychotic agents. |
| FDBD00271 | Sulpiride |
|
Antidepressive Agents, Second-Generation; Antipsychotic Agents; Dopamine Antagonists; Antidepressive Agents; Nervous System; Psycholeptics; Benzamides; | Sulpiride is indicated for the treatment of schizophrenia. |
| FDBD00277 | Phenylpropanolamine |
|
Sympathomimetics; Appetite Depressants; Adrenergic alpha-Agonists; Nasal Decongestants; Respiratory System; Genito Urinary System and Sex Hormones; Nasal Preparations; Nasal Decongestants for Systemic Use; Cytochrome P-450 CYP1A2 Inhibitors; Urological Agents; Cytochrome P-450 CYP1A2 Inducers; Beta2 Agonists; Alpha2 Agonists; | For the treatment of nasal congestion, control of urinary incontinence, priapism and obesity. |
| FDBD00278 | Sorafenib |
|
Antineoplastic Agents; Immunosuppressive Agents; Protein Kinase Inhibitors; 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; 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; | Sorafenib is indicated for the treatment of unresectable hepatocellular carcinoma and advanced renal cell carcinoma. |
| FDBD00283 | Ceruletide |
|
Diagnostic Agents; Tests for Bile Duct Patency; | Caerulein stimulates gastric, biliary, and pancreatic secretion; and certain smooth muscle. As such, it is used in paralytic ileus and as diagnostic aid in pancreatic malfunction. |
| FDBD00284 | Alprazolam |
|
Anti-Anxiety Agents; Hypnotics and Sedatives; GABA Modulators; Benzodiazepines; Nervous System; Benzodiazepine Derivatives; Anxiolytics; Psycholeptics; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; CYP3A4 Inhibitors; | For the management of anxiety disorder or the short-term relief of symptoms of anxiety and for the treatment of panic disorder, with or without agoraphobia. |
| FDBD00286 | Gentian Violet |
|
Anti-Infective Agents, Local; | For the treatment of bacterial and fungal infections inside the mouth (thrush) and skin, also for the prevention of transmission of Chagas' disease (as a blood additive). |
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
