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 |
|---|---|---|---|---|
| FDBD00424 | Hydroxyzine |
|
Hypnotics and Sedatives; Antipruritics; Histamine H1 Antagonists; Nervous System; Anxiolytics; Psycholeptics; Diphenylmethane Derivatives; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For symptomatic relief of anxiety and tension associated with psychoneurosis and as an adjunct in organic disease states in which anxiety is manifested. Useful in the management of pruritus due to allergic conditions such as chronic urticaria. |
| FDBD00426 | Bosentan |
|
Antihypertensive Agents; Cardiovascular System; Antihypertensives for Pulmonary Arterial Hypertension; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; CYP3A4 Inhibitors; BSEP/ABCB11 Inhibitors; Endothelin Receptor Antagonists; | Used in the treatment of pulmonary arterial hypertension (PAH), to improve exercise ability and to decrease the rate of clinical worsening (in patients with WHO Class III or IV symptoms). |
| FDBD00428 | Doxapram |
|
Central Nervous System Stimulants; Respiratory System Agents; Respiratory System; Respiratory Stimulants; | For use as a temporary measure in hospitalized patients with acute respiratory insufficiency superimposed on chronic obstructive pulmonary disease. |
| FDBD00429 | Benzthiazide |
|
Stimulants; | For the treatment of high blood pressure and management of edema. |
| FDBD00430 | Methotrexate |
|
Antineoplastic Agents; Antirheumatic Agents; Dermatologic Agents; Immunosuppressive Agents; Enzyme Inhibitors; Antimetabolites; Folic Acid Antagonists; Nucleic Acid Synthesis Inhibitors; Antimetabolites, Antineoplastic; Abortifacient Agents, Nonsteroidal; Abortifacient Agents; Antineoplastic and Immunomodulating Agents; Folic Acid Analogues; | Methotrexate is indicated in the treatment of gestational choriocarcinoma, chorioadenoma destruens and hydatidiform mole. In acute lymphocytic leukemia, methotrexate is indicated in the prophylaxis of meningeal leukemia and is used in maintenance therapy in combination with other chemotherapeutic agents. Methotrexate is also indicated in the treatment of meningeal leukemia. Methotrexate is used alone or in combination with other anticancer agents in the treatment of breast cancer, epidermoid cancers of the head and neck, advanced mycosis fungoides (cutaneous T cell lymphoma), and lung cancer, particularly squamous cell and small cell types. Methotrexate is also used in combination with other chemotherapeutic agents in the treatment of advanced stage non-Hodgkin's lymphomas. Methotrexate is indicated in the symptomatic control of severe, recalcitrant, disabling psoriasis. Methotrexate is indicated in the management of selected adults with severe, active rheumatoid arthritis (ACR criteria), or children with active polyarticular-course juvenile rheumatoid arthritis. |
| FDBD00432 | Cisatracurium besylate |
|
Neuromuscular Blocking Agents; | For inpatients and outpatients as an adjunct to general anesthesia, to facilitate tracheal intubation, and to provide skeletal muscle relaxation during surgery or mechanical ventilation in the ICU. |
| FDBD00434 | Cephalexin |
|
Anti-Bacterial Agents; Cephalosporins; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Antibacterials for Intramammary Use; First-Generation Cephalosporins; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of respiratory tract infections caused by . |
| FDBD00435 | Cinnarizine |
|
Calcium Channel Blockers; Histamine H1 Antagonists; Nervous System; Antivertigo Preparations; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 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); | For the treatment of vertigo/meniere's disease, nausea and vomiting, motion sickness and also useful for vestibular symptoms of other origins. |
| FDBD00439 | Atropine |
|
Anti-Arrhythmia Agents; Bronchodilator Agents; Muscarinic Antagonists; Parasympatholytics; Adjuvants, Anesthesia; Mydriatics; Ophthalmologicals; Sensory Organs; Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; Anticholinergics; Mydriatics and Cycloplegics; Belladonna Alkaloids, Tertiary Amines; Belladonna and Derivatives, Plain; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; | For the treatment of poisoning by susceptible organophosphorous nerve agents having anti-cholinesterase activity (cholinesterase inhibitors) as well as organophosphorous or carbamate insecticides. |
| FDBD00440 | Fenoprofen |
|
Anti-Inflammatory Agents, Non-Steroidal; Cyclooxygenase Inhibitors; Propionates; Musculo-Skeletal System; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Propionic Acid Derivatives; | For relief of the signs and symptoms of rheumatoid arthritis and osteoarthritis. Also for the relief of mild to moderate pain. |
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
