分子ドッキング
薬物などのリガンド(例えば、酵素)と受容体(例えば酵素)との結合親和性および方向を予測するための計算方法。
化学原料を購入する必要がある場合は、 要求情報を送信してください最新の見積りを入手してください。
分子ドッキングの学術論文
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Synthesis of benzotriazoles derivatives and their dual potential as α-amylase and α-glucosidase inhibitors in vitro: Structure-activity relationship, molecular docking, and kinetic studies
関連化学物質
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2-(1H-1,2,3-benzotriazol-1-yl)-1-[1,1'-biphenyl]-4-ylethanone
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Synthesis, sciatic nerve block activity evaluation and molecular docking of fluoro-substituted lidocaine analogs as local anesthetic agents
関連化学物質
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Benzenamine, 2-(chloromethyl)-6-(trifluoromethyl)-, hydrochloride
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スクシンイミド
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HCl
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Discovery of biphenylacetamide-derived inhibitors of BACE1 using de novo structure-based molecular design
関連化学物質
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2-([1,1'-biphenyl]-4-yl)-N-(4-methoxybenzyl)acetamide
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Structure-based design of caspase-1 inhibitor containing a diphenyl ether sulfonamide
関連化学物質
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2-(4-isopropyl-3-methyl-phenoxy)-phenylamine
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Regioselective formation of N-alkyl-3,5-pyrazole derived ligands. A synthetic and computational study
関連化学物質
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1H-Pyrazole, 5-methyl-1-octyl-3-phenyl-
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Multiple binding modes of isothiocyanates that inhibit macrophage migration inhibitory factor
関連化学物質
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4-(isothiocyanatomethyl)benzenesulfonamide
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Potent, selective benzenesulfonamide agonists of the human β3 adrenergic receptor
関連化学物質
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Oxirane, [[4-(phenylmethoxy)phenoxy]methyl]-, (2S)-
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Structure-based de novo design of ligands using a three-dimensional model of the insulin receptor
関連化学物質
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Hexanoic acid, 4-oxo-6-[[(phenylmethoxy)carbonyl]amino]-
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Synthesis, molecular docking and preliminary in-Vitro cytotoxic evaluation of some substituted tetrahydronaphthalene (2',3',4',6'-tetra-O-acetyl-β-D- gluco-/galactopyranosyl) derivatives
関連化学物質
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4-(3-ethoxy-4-hydroxyphenyl)-6-(1,2,3,4-tetrahydronaphthalen-6-yl)-2-thioxo-1,2-dihydropyridine-3-carbonitrile
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Synthesis, molecular docking and preliminary in-Vitro cytotoxic evaluation of some substituted tetrahydronaphthalene (2',3',4',6'-tetra-O-acetyl-β-D- gluco-/galactopyranosyl) derivatives
関連化学物質
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4-(3-ethoxy-4-hydroxyphenyl)-6-(1,2,3,4-tetrahydronaphthalen-6-yl)-2-thioxo-1,2-dihydropyridine-3-carbonitrile
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Synthesis, pharmacological evaluation and docking studies of coumarin derivatives
関連化学物質
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4-methyl-2-oxo-2H-chromen-7-yl N-phenylglycinate
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Synthesis, anti-inflammatory evaluation and docking studies of some new fluorinated fused quinazolines
関連化学物質
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5-(furan-2-yl)-8-phenyl-10-(trifluoromethyl)-2,3-dihydroimidazo[1,2-c]quinazoline-7-carboxamide
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Synthesis of the Vitamin E amino acid esters with an enhanced anticancer activity and in silico screening for new antineoplastic drugs
関連化学物質
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2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl 2,6-di{[(benzyloxy)carbonyl]amino}hexanoate
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α-tocopherol
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Pyrazole schiff base hybrids as anti-malarial agents: Synthesis, in vitro screening and computational study
関連化学物質
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1-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde
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Synthesis, characterization, monoamine oxidase inhibition, molecular docking and dynamic simulations of novel 2,1-benzothiazine-2,2-dioxide derivatives
関連化学物質
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1-benzyl-3,4-dihydro-1H-2,1-benzothiazin-4-one 2,2-dioxide
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Modulation of breast cancer resistance protein (BCRP/ABCG2) by non-basic chalcone analogues
関連化学物質
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(E)-1-(2-hydroxy-phenyl)-3-(2-chloro-phenyl)-prop-2-en-1-one
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Integration of optimized substituent patterns to produce highly potent 4-aryl-pyridine glucagon receptor antagonists
関連化学物質
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[4-(2-benzyloxy-4-fluoro-phenyl)-2,6-diisopropyl-5-vinyl-pyridin-3-yl]-methanol
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Design and synthesis of new benzopyrimidinone derivatives: α-amylase inhibitory activity, molecular docking and DFT studies
関連化学物質
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2-(1-CHLOROETHYL)QUINAZOLIN-4(3H)-ONE
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Novel triazole derivatives containing different ester skeleton: Design, synthesis, biological evaluation and molecular docking
関連化学物質
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1-(4-chloro-benzoyloxy)-1-(2,4-dichloro-phenyl)-2-[1,2,4]triazol-1-yl-ethane
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Structure based development of phenylimidazole-derived inhibitors of indoleamine 2,3-dioxygenase
関連化学物質
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4-(2,6-dimethoxyphenyl)-1H-imidazole
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Selective inhibition of type II dehydroquinases
関連化学物質
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3-deoxyquinic acid
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Discovery of novel urea-based hepatitis C protease inhibitors with high potency against protease-inhibitor-resistant mutants
関連化学物質
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N-(6-acetyl-3-methoxy-2-methylphenyl)-4-cyclopropylthiazole-2-carboxamide
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Metronidazole aryloxy, carboxy and azole derivatives: Synthesis, anti-tumor activity, QSAR, molecular docking and dynamics studies
関連化学物質
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1-(2-(4-fluorophenoxy)ethyl)-2-methyl-5-nitro-1H-imidazole
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In vitro anti-TB properties, in silico target validation, molecular docking and dynamics studies of substituted 1,2,4-oxadiazole analogues against Mycobacterium tuberculosis
関連化学物質
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{5-chloro-2-[(3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl)-methoxy]-phenyl}-(phenyl)-methanone
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Novel HIV-1 integrase inhibitors derived from quinolone antibiotics
関連化学物質
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2-Fluoro-5-iodobenzoic acid
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Lipopeptides from the tropical marine cyanobacterium symploca sp.
関連化学物質
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Boc-L-isoleucine methyl ester
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Synthesis, biological evaluation and molecular docking studies of novel quinazolinones as antitubercular and antimicrobial agents
関連化学物質
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2-methylsulfanyl-3-(4-chlorophenyl)-3H-quinazolin-4-one
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Phenoxypropanolamine derivatives as selective inhibitors of the 20S proteasome β1 and β5 subunits
関連化学物質
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(4-thien-2-yltetrahydropyran-4-yl)methylamine
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Inhibitors interacting with the magnesium binding site of reverse transcriptase: Synthesis and biological activity studies of 3′-(Ω- amino-acyl) amino-3′-deoxy-thymidine
関連化学物質
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3'-[(N-benzyloxycarbonyl-amino-ε-hexanoyl)-amino]-3'-deoxy-thymidine
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Structure-based discovery of pyrazolobenzothiazine derivatives as inhibitors of hepatitis C virus replication
関連化学物質
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methyl 1-(4-fluorophenyl)-4-methyl-1,4-dihydropyrazolo[4,3-c][1,2]benzothiazine-3-carboxylate 5,5-dioxide
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Novel lipoic acid analogues that inhibit nitric oxide synthase.
関連化学物質
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N-{4-[(1,1-dimethylethoxy)carbonylamino]phenyl}-1,2-dithiolane-3-pentanamide
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Structure-activity relationship studies on N′-aryl carbohydrazide P2X7 antagonists
関連化学物質
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5-hydrazino-isoquinoline dihydrochloride
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Mercaptoamide-based non-hydroxamic acid type histone deacetylase inhibitors
関連化学物質
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methyl 4-oxo-4-(phenylamino)butanoate
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Combining carbohydrate substitutions at bioinspired positions with multivalent presentation towards optimising lectin inhibitors: Case study with calixarenes
関連化学物質
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3,6-di-O-acetyl-1-azido-4-O-[2,4,6-tri-O-acetyl-3-O-(3-methoxybenzyl)-β-D-galactopyranosyl]-1,2-dideoxy-2-[2-(trimethylsilyl)ethanesulfonamido]-β-D-glucopyranose
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Phenethylthiazolylthiourea (PETT) compounds as a new class of HIV-1 reverse transcriptase inhibitors. 2. Synthesis and further structure-activity relationship studies of PETT analogs
関連化学物質
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3-Ethoxy-2-fluoro-6-methoxyphenethylamine
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Electrophilic derivatives of purines as irreversible inhibitors of A1 adenosine receptors
関連化学物質
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N6-<4-<<<4-<<<<2-<(Bromoacetyl)amino>ethyl>amino>carbonyl>methyl>anilino>carbonyl>methyl>phenyl>adenosine
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Novel cAMP PDE III Inhibitors: 1,6-Naphthyridin-2(1H)-ones
関連化学物質
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5-(4-aminophenyl)-1,6-naphthyridin-2(1H)-one
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Non-thiol farnesyltransferase inhibitors: structure-activity relationships of benzophenone-based bisubstrate analogue farnesyltransferase inhibitors.
関連化学物質
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N-[2-[3-benzoyl-4-[(4-methylphenyl)acetylamino]phenyl]]-Nγ-tert-butyloxycarbonyl-γ-aminobutyric acid amide
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Novel 2,5-dideoxystreptamine derivatives targeting the ribosomal decoding site RNA
関連化学物質
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Cyclohexanol, 4,6-diazido-2,3-bis(phenylmethoxy)-, (1R,2S,3S,4R,6S)-
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