Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50021050   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50220373 (2-(2,4-DICHLORO-PHENYL)-7-HYDROXY-1H-BENZOIMIDAZOL...) Show SMILES CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc([nH]c23)-c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C23H20Cl2N4O4S/c1-34(32,33)29-15-5-2-13(3-6-15)10-11-26-23(31)17-8-9-19(30)21-20(17)27-22(28-21)16-7-4-14(24)12-18(16)25/h2-9,12,29-30H,10-11H2,1H3,(H,26,31)(H,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
CrystalGenomics, Inc. Curated by ChEMBL					Assay Description Inhibition of GSK3beta at 5 uM				Bioorg Med Chem Lett 17: 5686-9 (2007) Article DOI: 10.1016/j.bmcl.2007.07.056 BindingDB Entry DOI: 10.7270/Q2HH6JT3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50220369 (CHEMBL399140 | N-(4-(methylsulfonamido)phenethyl)-...) Show SMILES CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc([nH]c23)-c2ccccc2)cc1 Show InChI InChI=1S/C23H22N4O4S/c1-32(30,31)27-17-9-7-15(8-10-17)13-14-24-23(29)18-11-12-19(28)21-20(18)25-22(26-21)16-5-3-2-4-6-16/h2-12,27-28H,13-14H2,1H3,(H,24,29)(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
CrystalGenomics, Inc. Curated by ChEMBL					Assay Description Inhibition of GSK3beta at 5 uM				Bioorg Med Chem Lett 17: 5686-9 (2007) Article DOI: 10.1016/j.bmcl.2007.07.056 BindingDB Entry DOI: 10.7270/Q2HH6JT3
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50220370 (3-(1-methylindol-3-yl)-4-[3-(2-aminoethoxy)phenyl]...) Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cccc(OCCN)c2)c2ccccc12 |t:4| Show InChI InChI=1S/C21H19N3O3/c1-24-12-16(15-7-2-3-8-17(15)24)19-18(20(25)23-21(19)26)13-5-4-6-14(11-13)27-10-9-22/h2-8,11-12H,9-10,22H2,1H3,(H,23,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
CrystalGenomics, Inc. Curated by ChEMBL					Assay Description Inhibition of GSK3beta at 5 uM				Bioorg Med Chem Lett 17: 5686-9 (2007) Article DOI: 10.1016/j.bmcl.2007.07.056 BindingDB Entry DOI: 10.7270/Q2HH6JT3
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50220372 (7-hydroxy-N-phenethyl-2-phenyl-1H-benzo[d]imidazol...) Show SMILES Oc1ccc(C(=O)NCCc2ccccc2)c2[nH]c(nc12)-c1ccccc1 Show InChI InChI=1S/C22H19N3O2/c26-18-12-11-17(22(27)23-14-13-15-7-3-1-4-8-15)19-20(18)25-21(24-19)16-9-5-2-6-10-16/h1-12,26H,13-14H2,(H,23,27)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	580	n/a	n/a	n/a	n/a	n/a	n/a
CrystalGenomics, Inc. Curated by ChEMBL					Assay Description Inhibition of GSK3beta at 5 uM				Bioorg Med Chem Lett 17: 5686-9 (2007) Article DOI: 10.1016/j.bmcl.2007.07.056 BindingDB Entry DOI: 10.7270/Q2HH6JT3
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50220374 (CHEMBL250714 | N-benzyl-7-hydroxy-2-phenyl-1H-benz...) Show SMILES Oc1ccc(C(=O)NCc2ccccc2)c2[nH]c(nc12)-c1ccccc1 Show InChI InChI=1S/C21H17N3O2/c25-17-12-11-16(21(26)22-13-14-7-3-1-4-8-14)18-19(17)24-20(23-18)15-9-5-2-6-10-15/h1-12,25H,13H2,(H,22,26)(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	870	n/a	n/a	n/a	n/a	n/a	n/a
CrystalGenomics, Inc. Curated by ChEMBL					Assay Description Inhibition of GSK3beta at 5 uM				Bioorg Med Chem Lett 17: 5686-9 (2007) Article DOI: 10.1016/j.bmcl.2007.07.056 BindingDB Entry DOI: 10.7270/Q2HH6JT3
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50220371 (2-(2,4-dichlorophenyl)-7-hydroxy-N-phenethyl-1H-be...) Show SMILES Oc1ccc(C(=O)NCCc2ccccc2)c2[nH]c(nc12)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C22H17Cl2N3O2/c23-14-6-7-15(17(24)12-14)21-26-19-16(8-9-18(28)20(19)27-21)22(29)25-11-10-13-4-2-1-3-5-13/h1-9,12,28H,10-11H2,(H,25,29)(H,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
CrystalGenomics, Inc. Curated by ChEMBL					Assay Description Inhibition of GSK3beta at 5 uM				Bioorg Med Chem Lett 17: 5686-9 (2007) Article DOI: 10.1016/j.bmcl.2007.07.056 BindingDB Entry DOI: 10.7270/Q2HH6JT3
					More data for this Ligand-Target Pair