Menu
D3Docking
| Mol Name | Chemical Formula | Drugbank ID | CAS | Description |
|---|---|---|---|---|
| Enasidenib | C19H17F6N7O | DB13874 | 1446502-11-9 | Enasidenib is an orally available treatment for the treatment of adult patients with relapsed or refractory acute myeloid leukemia (AML) with specific mutations in the isocitrate dehydrogenase 2 (IDH2) gene, which is a recurrent mutation detected in 12-20% of adult patients with AML |
| Butenafine | C23H27N | DB01091 | 101828-21-1 | Butenafine hydrochloride is a synthetic benzylamine antifungal agent. |
| Didecyldimethylammonium | C22H48N | DB04221 | 20256-56-8 | |
| Levonorgestrel | C21H28O2 | DB00367 | 797-63-7 | Levonorgestrel (LNG) is a synthetic progestogen similar toProgesteroneused in contraception and hormone therapy. |
| Hydroxychloroquine | C18H26ClN3O | DB01611 | 118-42-3 | Hydroxychloroquine is indicated for the prophylaxis of malaria where chloroquine resistance is not reported, treatment of uncomplicated malaria (caused by P. falciparum, P. malariae, P. ovale, or P. vivax), chronic discoid lupus erythematosus, systemic lupus erythematosus, acute rheumatoid arthritis, and chronic rheumatoid arthritis. |
| Ezogabine | C16H18FN3O2 | DB04953 | 150812-12-7 | Ezogabine (D23129) is a close structural analog of the centrally acting analgesic flupitrine. |
| Anastrozole | C17H19N5 | DB01217 | 120511-73-1 | Anastrozole is a non-steroidal aromatase inhibitor used to decrease circulating estrogen levels in the treatment of postmenopausal women with estrogen-responsive breast cancer. |
| Fluoxetine | C17H18F3NO | DB00472 | 54910-89-3 | Fluoxetine is a 2nd generation antidepressant categorized as a selective serotonin reuptake inhibitor (SSRI). |
| Fenofibric acid | C17H15ClO4 | DB13873 | 42017-89-0 | Fenofibrate is a third generation fibric acid derivative that is predominantly administered as monotherapy to decrease elevated low-density lipoprotein cholesterol, total cholesterol, triglycerides, apolipoprotein B and alternatively to increase high-density lipoprotein cholesterol in patients diagnosed with primary hyperlipidemia or mixed dyslipidemia and to reduce triglycerides in patients with severe hypertriglyceridemia. |
| Loxapine | C18H18ClN3O | DB00408 | 1977-10-2 | An antipsychotic agent used in schizophrenia. |
| Fingolimod | C19H33NO2 | DB08868 | 162359-55-9 | Fingolimod is a sphingosine 1-phosphate receptor modulator for the treatment of relapsing-remitting multiple sclerosis. |
| Fluvastatin | C24H26FNO4 | DB01095 | 93957-54-1 | Fluvastatin belongs to a class of medications called statins and is used to reduce plasma cholesterol levels and prevent cardiovascular disease. |
| Cetylpyridinium | C21H38N | DB11073 | 7773-52-6 | Cetylpyridinium is a quaternary ammonium with broad-spectrum antiseptic properties. |
| Fluvoxamine | C15H21F3N2O2 | DB00176 | 54739-18-3 | Fluvoxamine is an antidepressant which functions pharmacologically as a selective serotonin reuptake inhibitor. |
| Doxepin | C19H21NO | DB01142 | 1668-19-5 | Doxepin is a psychotropic agent with antidepressant and anxiolytic properties. |
| Lorazepam | C15H10Cl2N2O2 | DB00186 | 846-49-1 | Cetylpyridinium is a quaternary ammonium with broad-spectrum antiseptic properties. |
| Octinoxate | C18H26O3 | DB09496 | 5466-77-3 | Octinoxate is a cinnamate ester and common ingredient in sunscreen and other skin care products to minimize DNA photodamage. |
| Cyclopentolate | C17H25NO3 | DB00979 | 512-15-2 | A parasympatholytic anticholinergic used solely to obtain mydriasis or cycloplegia. |
| Carteolol | C16H24N2O3 | DB00521 | 51781-06-7 | A beta-adrenergic antagonist used as an anti-arrhythmia agent, an anti-angina agent, an antihypertensive agent, and an antiglaucoma agent. |
| Maprotiline | C20H23N | DB00934 | 10262-69-8 | Maprotiline is a tetracyclic antidepressant. |
| Mirtazapine | C17H19N3 | DB00370 | 85650-52-8 | Mirtazapine is a tetracyclicpiperazino-azepineantidepressant agent. |
| Asenapine | C21H20ClNO5 | DB06216 | 65576-45-6 | Asenapine is a sublingually administered, atypical antipsychotic for treatment of schizophrenia and acute mania associated with bipolar disorder. |
| Bicalutamide | C18H14F4N2O4S | DB01128 | 90357-06-5 | Bicalutamide is an oral non-steroidal anti-androgen for prostate cancer. |
| Edetic acid | C10H16N2O8 | DB00974 | 60-00-4 | Edetic acid is used in pharmaceutical manufacturing and as a food additive. |
| Carbinoxamine | C16H19ClN2O | DB00748 | 486-16-8 | Carbinoxamine is a first generation antihistamine that competes with free histamine for binding at HA-receptor sites. |
| Chlorambucil | C14H19Cl2NO2 | DB00291 | 305-03-3 | A nitrogen mustard alkylating agent used as antineoplastic agent for the treatment of various malignant and nonmalignant diseases. |
| Probenecid | C13H19NO4S | DB01032 | 57-66-9 | The prototypical uricosuric agent. It inhibits the renal excretion of organic anions and reduces tubular reabsorption of urate. |
| Vorinostat | C14H20N2O3 | DB02546 | 149647-78-9 | Vorinostat is a drug currently under investigation for the treatment of cutaneous T cell lymphoma (CTCL), a type of skin cancer, to be used when the disease persists, gets worse, or comes back during or after treatment with other medicines. |
| Diclofenac | C14H11Cl2NO2 | DB00586 | 15307-86-5 | Diclofenac is a phenylacetic acid derivative and non-steroidal anti-inflammatory drug (NSAID). |
| Meclofenamic acid | C14H11Cl2NO2 | DB00939 | 644-62-2 | A non-steroidal anti-inflammatory agent with antipyretic and antigranulation activities. It also inhibits prostaglandin biosynthesis. |
| Tramadol | C16H25NO2 | DB00193 | 27203-92-5 | Tramadol is a centrally acting synthetic opioid analgesic and SNRI (serotonin/norepinephrine reuptake-inhibitor). |
| Dexbrompheniramine | C16H19BrN2 | DB00405 | 132-21-8 | Dexbrompheniramine maleate is an antihistamine agent that is used for the treatment of allergic conditions, such as hay fever or urticaria. |
| Thiamine | C12H17N4OS | DB00152 | 70-16-6 | Thiamine plays a key role in intracellular glucose metabolism and it is thought that thiamine inhibits the effect of glucose and insulin on arterial smooth muscle cell proliferation. Thiamine plays an important role in helping the body convert carbohydrates and fat into energy. It is essential for normal growth and development and helps to maintain proper functioning of the heart and the nervous and digestive systems. |
| Bisacodyl | C22H19NO4 | DB09020 | 603-50-9 | Bisacodyl is an organic stimulant laxative that acts directly on the colon to promote bowel movement. |
| Flurbiprofen | C15H13FO2 | DB00712 | 5104-49-4 | Flurbiprofen, a propionic acid derivative, is a nonsteroidal anti-inflammatory agent (NSAIA) with antipyretic and analgesic activity. |
| Gemfibrozil | C15H22O3 | DB01241 | 25812-30-0 | Gemfibrozil is a fibric acid agent, used to treat Type IIb, IV, and V hyperlipidemias. |
| Metyrapone | C14H14N2O | DB01011 | 54-36-4 | An inhibitor of the enzyme steroid 11-beta-monooxygenase. It is used as a test of the feedback hypothalamic-pituitary mechanism in the diagnosis of cushing syndrome. |
| Nabumetone | C15H16O2 | DB00461 | 42924-53-8 | Nabumetone was originally developed as a non-acidic non-steroidal anti-inflammatory drug (NSAID). |
| Dodecyl sulfate | C12H26O4S | DB03967 | 151-41-7 | |
| Metaxalone | C12H15NO3 | DB00660 | 1665-48-1 | Metaxalone is a moderate to strong muscle relaxant used in the symptomatic treatment of musculoskeletal pain caused by strains, sprains, and other musculoskeletal conditions. |
| Zoledronic acid | C5H10N2O7P2 | DB00399 | 118072-93-8 | Zometa is used to prevent skeletal fractures in patients with cancers such as multiple myeloma and prostate cancer. It can also be used to treat hypercalcemia of malignancy and can be helpful for treating pain from bone metastases. |
| Neostigmine | C12H19N2O2 | DB01400 | 59-99-4 | A cholinesterase inhibitor used in the treatment of myasthenia gravis and to reverse the effects of muscle relaxants such as gallamine and tubocurarine. |
| Diclofenamide | C6H6Cl2N2O4S2 | DB01144 | 120-97-8 | A carbonic anhydrase inhibitor that is used in the treatment of glaucoma. |
| Minoxidil | C9H15N5O | DB00350 | 38304-91-5 | A potent direct-acting peripheral vasodilator (vasodilator agents) that reduces peripheral resistance and produces a fall in blood pressure. |
| Roflumilast | C17H14Cl2F2N2O3 | DB01656 | 162401-32-3 | Roflumilast is a phosphodiesterase-4 (PDE-4) inhibitor. |
| Riluzole | C8H5F3N2OS | DB00740 | 1744-22-5 | A glutamate antagonist (receptors, glutamate) used as an anticonvulsant (anticonvulsants) and to prolong the survival of patients with amyotrophic lateral sclerosis. |
| Apraclonidine | C9H10Cl2N4 | DB00964 | 66711-21-5 | Apraclonidine, also known as iopidine, is a sympathomimetic used in glaucoma therapy. It is an alpha2-adrenergic agonist. |
| Guanfacine | C9H9Cl2N3O | DB01018 | 29110-47-2 | Guanfacineis a selective alpha-A2 adrenergic receptor agonist initially indicated for the treatment of hypertensionbut is now indicated as an extended release tablet for the treatment of ADHD. |
| Diethylpropion | C13H19NO | DB00937 | 90-84-6 | Used in the management of exogenous obesity as a short-term adjunct (a few weeks) in a regimen of weight reduction based on caloric restriction. |
| Altretamine | C9H18N6 | DB00488 | 645-05-6 | An alkylating agent proposed as an antineoplastic. It also acts as a chemosterilant for male houseflies and other insects. |
| Vanillyl butyl ether | C12H18O3 | DB11299 | 82654-98-6 | Vanillyl butyl ether is an ether of monohydroxybenzoic acid. It is added to food products as a flavoring agent. It is also present in cosmetics and personal care products as a fragrance ingredient, oral care agent, hair conditioning agent, and warming or cooling agent. |
| Pirfenidone | C12H11NO | DB04951 | 53179-13-8 | Pirfenidone is an orally active small molecule drug that may inhibit collagen synthesis, down regulate production of multiple cytokines and block fibroblast proliferation and stimulation in response to cytokines. |
| Benzophenone | C13H10O | DB01878 | 119-61-9 | Benzophenone is the organic compound. Substituted benzophenones such as oxybenzone and dioxybenzone are used in sunscreen. |
| Busulfan | C6H14O6S2 | DB01008 | 55-98-1 | Busulfan is a bifunctional alkylating agent, having a selective immunosuppressive effect on bone marrow. |
| Baclofen | C10H12ClNO2 | DB00181 | 1134-47-0 | Baclofen is a gamma-aminobutyric acid (GABA) agonist used as a skeletal muscle relaxant used for the relief of painful and uncomfortable muscle spasms caused by a variety of conditions. |
| Acrivastine | C22H24N2O2 | DB09488 | 87848-99-5 | Acrivastine is a triprolidine analog antihistamine indicated for the treatment of allergies and hay fever. |
| Aminohippuric acid | C9H10N2O3 | DB00345 | 61-78-9 | The glycine amide of 4-aminobenzoic acid. Its sodium salt is used as a diagnostic aid to measure effective renal plasma flow (ERPF) and excretory capacity. |
| Guaifenesin | C10H14O4 | DB00874 | 93-14-1 | Guaifenesin is an expectorant that is indicated for providing temporary symptomatic relief from congested chests and coughs which may be due to a cold, bronchitis, and/or other breathing illnesses. |
| Metronidazole | C6H9N3O3 | DB00916 | 443-48-1 | Metronidazole is a commonly used antibiotic, belonging to the nitroimidazole class of antibiotics. |
| Acetylsalicylic acid | C9H8O4 | DB00945 | 50-78-2 | Acetylsalicylic acid is a commonly used drug for the treatment of pain and fever due to various causes. Acetylsalicylic acid has both anti-inflammatory and antipyretic effects. This drug also inhibits platelet aggregation and is used in the prevention of blood clots stroke, and myocardial infarction. |
| Pyridoxine | C8H11NO3 | DB00165 | 65-23-6 | Pyridoxine is indicated for the treatment of vitamin B6 deficiency and for the prophylaxis of Isoniazid-induced peripheral neuropathy. It is also approved by Health Canada for the treatment of nausea and vomiting in pregnancy in a combination product withDoxylamine. |
| Pseudoephedrine | C10H15NO | DB00852 | 90-82-4 | Pseudoephedrine is a sympathomimetic amine used for its decongestant activity. |
| Edrophonium | C10H16NO | DB01010 | 312-48-1 | A rapid-onset, short-acting cholinesterase inhibitor used in cardiac arrhythmias and in the diagnosis of myasthenia gravis. It has also been used as an antidote to curare principles. |
| Mafenide | C7H10N2O2S | DB06795 | 138-39-6 | Mafenide is a sulfonamide-type antimicrobial agent used to treat severe burns. It acts by reducing the bacterial population present in the burn tissue and promotes healing of deep burns. |
| Phenylbutyric acid | C10H12O2 | DB06819 | 1821-12-1 | It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the -globin gene and affects hPPAR activation. |
| Hydroxyamphetamine | C9H13NO | DB09352 | 103-86-6 | Hydroxyamphetamine is intended mainly as local eye drops for diagnostic purposes. It is indirect sympathomimetic agent which cause dilation of the eye pupil before diagnostic test. Among the minor side effects from its use are: change in color vision, difficulty seeing at night, dry mouth, headache, increased sensitivity of eyes to sunlight, muscle stiffness or tightness and temporary stinging in the eyes. The main use of hydroxyamphetamines as eye drops is the diagnosis of Horner's syndrome which is characterized by nerve lesions. |
| Bexarotene | C24H28O2 | DB00307 | 153559-49-0 | Bexarotene (Targretin) is an antineoplastic agent indicated by the FDA for Cutaneous T cell lymphoma. |
| Dopamine | C8H11NO2 | DB00988 | 51-61-6 | One of the catecholamine neurotransmitters in the brain. It is derived from tyrosine and is the precursor to norepinephrine and epinephrine. Dopamine is a major transmitter in the extrapyramidal system of the brain, and important in regulating movement. A family of receptors (receptors, dopamine) mediate its action. |
| Methyl salicylate | C8H8O3 | DB09543 | 119-36-8 | Ointments or liniments containing methyl salicylate are applied topically as counter irritant for relief of acute pain associated with lumbago,sciatica and rheumatic conditions. Local analgesics for human and veterinary medicine. |
| Amantadine | C10H17N | DB00915 | 768-94-5 | An antiviral that is used in the prophylactic or symptomatic treatment of influenza A. It is also used as an antiparkinsonian agent, to treat extrapyramidal reactions, and for postherpetic neuralgia. |
| Bethanechol | C7H17N2O2 | DB01019 | 674-38-4 | For the treatment of acute postoperative and postpartum nonobstructive (functional) urinary retention and for neurogenic atony of the urinary bladder with retention. |
| Perflutren | C3F8 | DB00556 | 76-19-7 | Perflutren, a diagnostic drug that is intended to be used for contrast enhancement during the indicated echocardiographic procedures. |
| Camphor | C10H16O | DB01744 | 464-49-3 | A bicyclic monoterpene ketone found widely in plants, especially cinnamomum camphora. It is used topically as a skin antipruritic and as an anti-infective agent. |
| Adenine | C5H5N5 | DB00173 | 73-24-5 | For nutritional supplementation, also for treating dietary shortage or imbalance |
| Tiopronin | C5H9NO3S | DB06823 | 1953-02-1 | Tiopronin is a prescription thiol drug used primarily in the treatment of severe homozygous cystinuria. |
| Trolamine | C6H15NO3 | DB13747 | 102-71-6 | Trolamine is used as an alkalizing agent, surfactant, and counter-ion in cosmetic and pharmaceutical formulations. |
| Methyl nicotinate | C7H7NO2 | DB13882 | 93-60-7 | Methyl nicotinate is the methyl ester ofNiacinthat is used as an active ingredient as a rubefacient in over-the-counter topical preparations indicated for muscle and joint pain. |
| Sulindac | C20H17FO3S | DB00605 | 38194-50-2 | Sulindac is a nonsteroidal anti-inflammatory drug (NSAID) of the arylalkanoic acid class. |
| Deferiprone | C7H9NO2 | DB08826 | 30652-11-0 | Deferiprone is an oral iron chelator used as a second line agent in thalassemia syndromes when iron overload from blood transfusions occurs. |
| Pralidoxime | C7H9N2O | DB00733 | 6735-59-7 | Pralidoxime is an antidote to organophosphate pesticides and chemicals. Organophosphates bind to the esteratic site of acetylcholinesterase, which results initially in reversible inactivation of the enzyme. |
| Chloroxylenol | C8H9ClO | DB11121 | 88-04-0 | Chloroxylenol, or para-chloro-meta-xylenol (PCMX), is an antiseptic and disinfectant agent used for skin disinfection and surgical instruments. |
| Pyrazinamide | C5H5N3O | DB00339 | 98-96-4 | A pyrazine that is used therapeutically as an antitubercular agent. |
| Benzoic acid | C7H6O2 | DB03793 | 65-85-0 | A fungistatic compound that is widely used as a food preservative. |
| Metformin | C4H11N5 | DB00331 | 657-24-9 | Metformin is an antihyperglycemic agent of thebiguanideclass, used for the management of type II diabetes. |
| Histamine | C5H9N3 | DB05381 | 51-45-6 | A depressor amine derived by enzymatic decarboxylation of histidine. It is a powerful stimulant of gastric secretion, a constrictor of bronchial smooth muscle, a vasodilator, and also a centrally acting neurotransmitter. |
| Resorcinol | C6H6O2 | DB11085 | 108-46-3 | It is used as an antiseptic and disinfectant in topical pharmaceutical products in the treatment of skin disorders and infections such as acne, seborrheic dermatitis, eczema, psoriasis, corns, calluses, and warts. |
| Fosfomycin | C3H7O4P | DB00828 | 23155-02-4 | An antibiotic produced by Streptomyces fradiae. |
| Cycloserine | C3H6N2O2 | DB00260 | 68-41-7 | Antibiotic substance produced by Streptomyces garyphalus. |
| Labetalol | C19H24N2O3 | DB00598 | 36894-69-6 | Labetalol is formulated as an injection or tablets to treat hypertension. |
| Dalfampridine | C5H6N2 | DB06637 | 504-24-5 | Dalfampridine is a potassium channel blocker used to help multiple sclerosis patients walk. |
| Pyruvic acid | C3H4O3 | DB00119 | 127-17-3 | An intermediate compound in the metabolism of carbohydrates, proteins, and fats. In thiamine deficiency, its oxidation is retarded and it accumulates in the tissues, especially in nervous structures. |
| Glycerin | C3H8O3 | DB09462 | 56-81-5 | A trihydroxy sugar alcohol that is an intermediate in carbohydrate and lipid metabolism. |
| Fomepizole | C4H6N2 | DB01213 | 7554-65-6 | Fomepizole is used as an antidote in confirmed or suspected methanol or ethylene glycol poisoning. Fomepizole is a competitive inhibitor of alcohol dehydrogenase, the enzyme that catalyzes the initial steps in the metabolism of ethylene glycol and methanol to their toxic metabolites. |
| Acetohydroxamic acid | C2H5NO2 | DB00551 | 546-88-3 | Acetohydroxamic Acid, a synthetic drug derived from hydroxylamine and ethyl acetate, is similar in structure to urea. In the urine, it acts as an antagonist of the bacterial enzyme urease. |
| Guanidine | CH5N3 | DB00536 | 113-00-8 | For the reduction of the symptoms of muscle weakness and easy fatigability associated with the myasthenic syndrome of Eaton-Lambert. |
| Cysteamine | C2H7NS | DB00847 | 60-23-1 | Cysteamine is a radiation-protective agent that oxidizes in air to form cystamine. |
| Carbonate ion | CO3 | DB14531 | 3812-32-6 | |
| Dimethyl sulfoxide | C2H6OS | DB01093 | 67-68-5 | Because of its ability to penetrate biological membranes, it is used as a vehicle for topical application of pharmaceuticals. It is also used to protect tissue during cryopreservation. Dimethyl sulfoxide shows a range of pharmacological activity including analgesia and anti-inflammation. |
| Isopropyl alcohol | C3H8O | DB02325 | 67-63-0 | It is a colorless liquid having disinfectant properties. It is used in the manufacture of acetone and its derivatives and as a solvent. Topically, it is used as an antiseptic. |
This site has been visited 3770568 times since Feb 2020.