IKKβ inhibitors identification part II: Ligand and structure-based virtual screening

Bioorganic and Medicinal Chemistry

Volumn 18, Issue 11, 2010, Pages 3951-3960

  Nagarajan, Shanthi ^a,b   Choo, Hyunah ^a   Cho, Yong Seo ^a   Oh, Kwang Seok ^c   Lee, Byung Ho ^c   Shin, Kye Jung ^a   Pae, Ae Nim ^a  

^a Korea Institute of Science and Technology   (South Korea)

^b University of Science and Technology (UST)   (South Korea)

^c Korea Research Institute of Chemical Technology   (South Korea)

Author keywords

Docking; Homology modeling; IkappaB kinase (IKK); IKK ; Pharmacophore; Virtual screening

Indexed keywords

4 [4 [[5 (1,3 DIOXOISOINDOLIN 5 YL)FURAN 2 YL]METHYLENE] 3 METHYL 5 OXO 4,5 DIHYDRO 1H PYRAZOL 1 YL]BENZENESULFONAMIDE; ANTIINFLAMMATORY AGENT; AROMATIC COMPOUND; BAYER 5A; I KAPPA B KINASE BETA; LIGAND; N [5 [2 [2 (4 HYDROXY 3 METHOXYBENZYLIDENE)HYDRAZINYL] 2 OXOETHYL) 1,3,4 THIADIAZOL 2 Y] 4 NITROBENZAMIDE; N [5 [2 [2 (4 HYDROXY 3 METHOXYBENZYLIDENE)HYDRAZINYL] 2 OXOETHYL] 1,3,4 THIADIAZOL 2 YL] 4 METHOXYBENZAMIDE; PROTEIN SERINE THREONINE KINASE INHIBITOR; RECEPTOR; UNCLASSIFIED DRUG; I KAPPA B KINASE; IMMUNOGLOBULIN ENHANCER BINDING PROTEIN; PROTEIN KINASE INHIBITOR;

ARTICLE; CONTROLLED STUDY; DATA BASE; DRUG IDENTIFICATION; DRUG SCREENING; DRUG STRUCTURE; ENZYME INHIBITION; HYDROGEN BOND; HYDROPHOBICITY; IC 50; MOLECULAR DOCKING; PHARMACOPHORE; PROTON TRANSPORT; VIRTUAL SCREENING; CHEMISTRY; COMPUTER SIMULATION; DRUG ANTAGONISM; FACTUAL DATABASE; HUMAN; METHODOLOGY; STRUCTURE ACTIVITY RELATION;

ANTI-INFLAMMATORY AGENTS; COMPUTER SIMULATION; DATABASES, FACTUAL; DRUG EVALUATION, PRECLINICAL; HUMANS; I-KAPPA B KINASE; LIGANDS; NF-KAPPA B; PROTEIN KINASE INHIBITORS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 77953133638     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2010.04.030     Document Type: Article

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