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 |
|---|---|---|---|---|
| FDBD00491 | Bacitracin |
|
For the treatment of infants with pneumonia and empyema caused by staphylococci shown to be susceptible to the drug. Also used in ointment form for topical treatment of a variety of localized skin and eye infections, as well as for the prevention of wound infections. Used against gram positive bacteria. Bacitracin is also used as an inhibitor of proteases and other enzymes. | |
| FDBD00493 | Clorazepate |
|
Anti-Anxiety Agents; Anticonvulsants; GABA Modulators; CYP3A4 Inhibitors; | For the management of anxiety disorders or for the short-term relief of the symptoms of anxiety. Also used as adjunctive therapy in the management of partial seizures and for the symptomatic relief of acute alcohol withdrawal. |
| FDBD00502 | Astemizole |
|
Anti-Allergic Agents; Histamine H1 Antagonists, Non-Sedating; Histamine Antagonists; Respiratory System; Antihistamines for Systemic Use; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Astemizole was indicated for use in the relieving allergy symptoms, particularly rhinitis and conjunctivitis. It has been withdrawn from the market however due to concerns of arrhythmias. |
| FDBD00507 | Pemetrexed |
|
Antineoplastic Agents; Immunosuppressive Agents; Enzyme Inhibitors; Antimetabolites; Folic Acid Antagonists; Nucleic Acid Synthesis Inhibitors; Antineoplastic and Immunomodulating Agents; Folic Acid Analogues; | Used in combination with cisplatin for the treatment of malignant pleural mesothelioma in adults whose disease is unresectable or who otherwise are not candidates for potentially curative surgery. Also used as a monotherapy for the treatment of locally advanced or metastatic non-small cell lung cancer (NSCLC) after prior chemotherapy. |
| FDBD00508 | Mebendazole |
|
Tubulin Modulators; Antinematodal Agents; Anthelmintics; Antiparasitic Products, Insecticides and Repellents; Benzimidazole Derivatives; Benzimidazoles and Related Substances; CYP3A4 Inhibitors; | For the treatment of . |
| FDBD00510 | Dyclonine |
|
Anesthetics, Local; Anesthetics; Respiratory System; Throat Preparations; Nervous System; | Used to provide topical anesthesia of accessible mucous membranes prior to examination, endoscopy or instrumentation, or other procedures involving the esophagus, larynx, mouth, pharynx or throat, respiratory tract or trachea, urinary tract, or vagina. Also used to suppress the gag reflex and/or other laryngeal and esophageal reflexes to facilitate dental examination or procedures (including oral surgery), endoscopy, or intubation. Also used for relief of canker sores, cold sores or fever blister. |
| FDBD00512 | Dextropropoxyphene |
|
Analgesics; Analgesics, Opioid; Narcotics; Antitussive Agents; Nervous System; Opioids; Diphenylpropylamine Derivatives; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the relief of mild to moderate pain. |
| FDBD00515 | Leucovorin |
|
Vitamin B Complex; Vitamins; Antidotes; Anti-anemic Agents; Antineoplastics, Adjuncts; | For the treatment of osteosarcoma (after high dose methotrexate therapy). Used to diminish the toxicity and counteract the effects of impaired methotrexate elimination and of inadvertent overdosages of folic acid antagonists, and to treat megaloblastic anemias due to folic acid deficiency. Also used in combination with 5-fluorouracil to prolong survival in the palliative treatment of patients with advanced colorectal cancer. |
| FDBD00519 | Latanoprost |
|
Ophthalmologicals; Sensory Organs; Antiglaucoma Preparations and Miotics; Prostaglandin Analogues; | For the reduction of elevated intraocular pressure in patients with open-angle glaucoma or ocular hypertension. |
| FDBD00526 | Verapamil |
|
Anti-Arrhythmia Agents; Vasodilator Agents; Calcium Channel Blockers; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors and Calcium Channel Blockers; Selective Calcium Channel Blockers With Direct Cardiac Effects; Phenylalkylamine Derivatives; 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; BSEP/ABCB11 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of hypertension, angina, and cluster headache prophylaxis. |
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
