분자 도킹
약과 같은 리간드와 효소와 같은 수용체의 결합 친화력과 방향을 예측하기 위한 계산법입니다.
화학 원료를 구입해야하는 경우 요청 정보를 제출하여최신견적을받으십시오.
분자 도킹의 학술 논문
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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
화학 물질
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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
화학 물질
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Benzenamine, 2-(chloromethyl)-6-(trifluoromethyl)-, hydrochloride
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숙신이 미드
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HCl
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Discovery of biphenylacetamide-derived inhibitors of BACE1 using de novo structure-based molecular design
화학 물질
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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
화학 물질
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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
화학 물질
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1H-Pyrazole, 5-methyl-1-octyl-3-phenyl-
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Structure-based de novo design of ligands using a three-dimensional model of the insulin receptor
화학 물질
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Hexanoic acid, 4-oxo-6-[[(phenylmethoxy)carbonyl]amino]-
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Multiple binding modes of isothiocyanates that inhibit macrophage migration inhibitory factor
화학 물질
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4-(isothiocyanatomethyl)benzenesulfonamide
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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
화학 물질
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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
화학 물질
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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
화학 물질
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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
화학 물질
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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
화학 물질
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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
화학 물질
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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
화학 물질
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1-benzyl-3,4-dihydro-1H-2,1-benzothiazin-4-one 2,2-dioxide
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Potent, selective benzenesulfonamide agonists of the human β3 adrenergic receptor
화학 물질
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Oxirane, [[4-(phenylmethoxy)phenoxy]methyl]-, (2S)-
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Design and synthesis of new benzopyrimidinone derivatives: α-amylase inhibitory activity, molecular docking and DFT studies
화학 물질
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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
화학 물질
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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
화학 물질
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4-(2,6-dimethoxyphenyl)-1H-imidazole
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Selective inhibition of type II dehydroquinases
화학 물질
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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
화학 물질
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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
화학 물질
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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
화학 물질
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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
화학 물질
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2-Fluoro-5-iodobenzoic acid
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Modulation of breast cancer resistance protein (BCRP/ABCG2) by non-basic chalcone analogues
화학 물질
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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
화학 물질
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[4-(2-benzyloxy-4-fluoro-phenyl)-2,6-diisopropyl-5-vinyl-pyridin-3-yl]-methanol
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Phenoxypropanolamine derivatives as selective inhibitors of the 20S proteasome β1 and β5 subunits
화학 물질
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(4-티엔-2-일테트라히드로피란-4-일)메틸아민
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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
화학 물질
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3'-[(N-benzyloxycarbonyl-amino-ε-hexanoyl)-amino]-3'-deoxy-thymidine
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Structure-activity relationship studies on N′-aryl carbohydrazide P2X7 antagonists
화학 물질
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5-hydrazino-isoquinoline dihydrochloride
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Combining carbohydrate substitutions at bioinspired positions with multivalent presentation towards optimising lectin inhibitors: Case study with calixarenes
화학 물질
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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
화학 물질
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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
화학 물질
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N6-<4-<<<4-<<<<2-<(Bromoacetyl)amino>ethyl>amino>carbonyl>methyl>anilino>carbonyl>methyl>phenyl>adenosine
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Ramberg-Backlund rearrangement vs. β-Elimination of haloform from trichloro and trifluoromethyl sulfones
화학 물질
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Diphenylmethyl-dichlormethyl-sulfon
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Cyclopropane-derived peptidomimetics. Design, synthesis, and evaluation of novel enkephalin analogues
화학 물질
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N-[(1S-(1α,2α,1'α))-2-(2'-azido)ethan-1'-ol-cyclopropan-1-oyl]-L-phenylalanine-L-leucine
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Synthesis and xanthine oxidase inhibitory activity of 4,6-disubstituted 1-p-chlorophenylpyrazolo[3,4-d]pyrimidines
화학 물질
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1-(4-chlorophenyl)-4,6-dimethoxy-1H-pyrazolo[3,4-d]pyrimidine
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Structure-activity relationships of arylbenzofuran H3 receptor antagonists
화학 물질
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4-(3-bromo-2-{2-[(2R)-2-methylpyrrolidin-1-yl]ethyl}-1-benzofuran-5-yl)benzonitrile
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2-Benzimidazolyl-9-(chroman-4-yl)-purinone derivatives as JAK3 inhibitors
화학 물질
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(S) -8- 플루오로 크로 만 -4- 아민
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The natural product CCR5 antagonist anibamine and its analogs as anti-prostate cancer agents
화학 물질
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2-(4-(4-methoxybenzyloxy)but-1-ynyl)-4,6-dimethylpyridine-3,5-dicarbonitrile
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Arylamidrazones as novel corticotropin releasing factor receptor antagonists
화학 물질
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C10H8BrF3N2O
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