Compile Data Set for Download or QSAR

Found 422 hits with Last Name = 'bergh' and Initial = 'm'   

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))	BDBM50397757 (CHEMBL2177173) Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cnccc1CN1CCCC1 Show InChI InChI=1S/C26H32N8O3S/c1-32-12-14-34(15-13-32)38(36,37)21-6-4-19(5-7-21)23-17-29-25(27)24(30-23)26(35)31-22-16-28-9-8-20(22)18-33-10-2-3-11-33/h4-9,16-17H,2-3,10-15,18H2,1H3,(H2,27,29)(H,31,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397744 (CHEMBL2177163) Show SMILES Nc1ncc(nc1C(=O)Nc1cccnc1)-c1ccc(cc1)S(=O)(=O)N1CCCCC1 Show InChI InChI=1S/C21H22N6O3S/c22-20-19(21(28)25-16-5-4-10-23-13-16)26-18(14-24-20)15-6-8-17(9-7-15)31(29,30)27-11-2-1-3-12-27/h4-10,13-14H,1-3,11-12H2,(H2,22,24)(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397749 (CHEMBL2182002) Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(c(C)c1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C22H25N7O3S/c1-15-12-17(33(31,32)29-10-8-28(2)9-11-29)5-6-18(15)19-14-25-21(23)20(27-19)22(30)26-16-4-3-7-24-13-16/h3-7,12-14H,8-11H2,1-2H3,(H2,23,25)(H,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397756 (CHEMBL2177174) Show SMILES CN(C)Cc1ccncc1NC(=O)c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)N1CCCC1 Show InChI InChI=1S/C23H27N7O3S/c1-29(2)15-17-9-10-25-13-19(17)28-23(31)21-22(24)26-14-20(27-21)16-5-7-18(8-6-16)34(32,33)30-11-3-4-12-30/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H2,24,26)(H,28,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397743 (CHEMBL2177165) Show SMILES Nc1ncc(nc1C(=O)Nc1cccnc1)-c1ccc(cc1)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C20H20N6O4S/c21-19-18(20(27)24-15-2-1-7-22-12-15)25-17(13-23-19)14-3-5-16(6-4-14)31(28,29)26-8-10-30-11-9-26/h1-7,12-13H,8-11H2,(H2,21,23)(H,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397753 (CHEMBL2177177) Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ncns1 Show InChI InChI=1S/C18H20N8O3S2/c1-25-6-8-26(9-7-25)31(28,29)13-4-2-12(3-5-13)14-10-20-16(19)15(23-14)17(27)24-18-21-11-22-30-18/h2-5,10-11H,6-9H2,1H3,(H2,19,20)(H,21,22,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.990	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397748 (CHEMBL2177155) Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(n2)C(=O)Nc2cccnc2)c(c1)C(F)(F)F Show InChI InChI=1S/C22H22F3N7O3S/c1-31-7-9-32(10-8-31)36(34,35)15-4-5-16(17(11-15)22(23,24)25)18-13-28-20(26)19(30-18)21(33)29-14-3-2-6-27-12-14/h2-6,11-13H,7-10H2,1H3,(H2,26,28)(H,29,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
GNAT family acetyltransferase (Enterococcus durans)	BDBM50193475 ((3R)-3-{[2-({2-[({[(1S)-1-carbamoyl-4-[(diaminomet...) Show SMILES [#6]C([#6])([#6]-[#8]P([#8-])(=O)[#8]P([#8-])(=O)[#8]-[#6]-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8]P([#8-])([#8-])=O)-n1cnc2c(-[#7])ncnc12)[#6@@H](-[#8])-[#6](=O)-[#7]-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#16]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O Show InChI InChI=1S/C29H51N12O18P3S/c1-29(2,22(45)26(47)35-7-5-17(42)34-8-9-63-11-18(43)40-15(24(31)46)4-3-6-36-28(32)33)12-56-62(53,54)59-61(51,52)55-10-16-21(58-60(48,49)50)20(44)27(57-16)41-14-39-19-23(30)37-13-38-25(19)41/h13-16,20-22,27,44-45H,3-12H2,1-2H3,(H2,31,46)(H,34,42)(H,35,47)(H,40,43)(H,51,52)(H,53,54)(H2,30,37,38)(H4,32,33,36)(H2,48,49,50)/p-4/t15-,16+,20+,21+,22-,27+/m0/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of Enterococcus faecium AAC(6')Ii				J Med Chem 49: 5273-81 (2006) Article DOI: 10.1021/jm060732n BindingDB Entry DOI: 10.7270/Q2183789
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397768 (CHEMBL2182001) Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(c(F)c1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C21H22FN7O3S/c1-28-7-9-29(10-8-28)33(31,32)15-4-5-16(17(22)11-15)18-13-25-20(23)19(27-18)21(30)26-14-3-2-6-24-12-14/h2-6,11-13H,7-10H2,1H3,(H2,23,25)(H,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397767 (CHEMBL2177156) Show SMILES CN1CCN(CC1)S(=O)(=O)c1cc(C)c(cc1C)-c1cnc(N)c(n1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C23H27N7O3S/c1-15-12-20(34(32,33)30-9-7-29(3)8-10-30)16(2)11-18(15)19-14-26-22(24)21(28-19)23(31)27-17-5-4-6-25-13-17/h4-6,11-14H,7-10H2,1-3H3,(H2,24,26)(H,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397746 (CHEMBL2177159) Show SMILES COCCNS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C19H20N6O4S/c1-29-10-9-23-30(27,28)15-6-4-13(5-7-15)16-12-22-18(20)17(25-16)19(26)24-14-3-2-8-21-11-14/h2-8,11-12,23H,9-10H2,1H3,(H2,20,22)(H,24,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
GNAT family acetyltransferase (Enterococcus durans)	BDBM50193477 (3-((R)-4-(3-(2-(2-(((2R,3S,4R,5R,6R)-5-amino-6-((1...) Show SMILES CC(C)(COC(=O)CC(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O Show InChI InChI=1S/C28H50N6O14S/c1-28(2,11-46-18(39)8-17(37)38)25(44)26(45)33-4-3-15(35)32-5-6-49-10-16(36)34-9-14-21(41)22(42)19(31)27(47-14)48-24-13(30)7-12(29)20(40)23(24)43/h12-14,19-25,27,40-44H,3-11,29-31H2,1-2H3,(H,32,35)(H,33,45)(H,34,36)(H,37,38)/t12-,13+,14-,19-,20+,21-,22-,23-,24-,25+,27-/m1/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of Enterococcus faecium AAC(6')Ii				J Med Chem 49: 5273-81 (2006) Article DOI: 10.1021/jm060732n BindingDB Entry DOI: 10.7270/Q2183789
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397762 (CHEMBL2177168) Show SMILES CN1CCN(CC1)C(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C22H23N7O2/c1-28-9-11-29(12-10-28)22(31)16-6-4-15(5-7-16)18-14-25-20(23)19(27-18)21(30)26-17-3-2-8-24-13-17/h2-8,13-14H,9-12H2,1H3,(H2,23,25)(H,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
GNAT family acetyltransferase (Enterococcus durans)	BDBM50193484 (CID44414951 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...) Show SMILES CO[C@H]1O[C@H](CNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H](O)[C@H]1N Show InChI InChI=1S/C30H52N9O21P3S/c1-30(2,24(45)27(46)34-5-4-16(40)33-6-7-64-10-17(41)35-8-14-20(42)21(43)18(31)29(54-3)58-14)11-56-63(52,53)60-62(50,51)55-9-15-23(59-61(47,48)49)22(44)28(57-15)39-13-38-19-25(32)36-12-37-26(19)39/h12-15,18,20-24,28-29,42-45H,4-11,31H2,1-3H3,(H,33,40)(H,34,46)(H,35,41)(H,50,51)(H,52,53)(H2,32,36,37)(H2,47,48,49)/p-4/t14-,15-,18-,20-,21-,22-,23-,24+,28-,29+/m1/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of Enterococcus faecium AAC(6')Ii				J Med Chem 49: 5273-81 (2006) Article DOI: 10.1021/jm060732n BindingDB Entry DOI: 10.7270/Q2183789
					More data for this Ligand-Target Pair
GNAT family acetyltransferase (Enterococcus durans)	BDBM50193487 ((3R)-3-[(2-{[2-({[(3-{[3-(dimethylamino)propyl]ami...) Show SMILES CN(C)CCCNCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C31H57N10O17P3S/c1-31(2,26(45)29(46)36-11-7-21(42)35-12-14-62-16-22(43)34-10-5-8-33-9-6-13-40(3)4)17-55-61(52,53)58-60(50,51)54-15-20-25(57-59(47,48)49)24(44)30(56-20)41-19-39-23-27(32)37-18-38-28(23)41/h18-20,24-26,30,33,44-45H,5-17H2,1-4H3,(H,34,43)(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,32,37,38)(H2,47,48,49)/p-4/t20-,24-,25-,26+,30-/m1/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of Enterococcus faecium AAC(6')Ii				J Med Chem 49: 5273-81 (2006) Article DOI: 10.1021/jm060732n BindingDB Entry DOI: 10.7270/Q2183789
					More data for this Ligand-Target Pair
GNAT family acetyltransferase (Enterococcus durans)	BDBM50193478 (CID44415032 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...) Show SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCN1CCNCC1 Show InChI InChI=1S/C29H51N10O17P3S/c1-29(2,24(43)27(44)34-4-3-19(40)33-8-12-60-14-20(41)32-7-11-38-9-5-31-6-10-38)15-53-59(50,51)56-58(48,49)52-13-18-23(55-57(45,46)47)22(42)28(54-18)39-17-37-21-25(30)35-16-36-26(21)39/h16-18,22-24,28,31,42-43H,3-15H2,1-2H3,(H,32,41)(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,30,35,36)(H2,45,46,47)/p-4/t18-,22-,23-,24+,28-/m1/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of Enterococcus faecium AAC(6')Ii				J Med Chem 49: 5273-81 (2006) Article DOI: 10.1021/jm060732n BindingDB Entry DOI: 10.7270/Q2183789
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397764 (CHEMBL2177162) Show SMILES Nc1ncc(nc1C(=O)Nc1cccnc1)-c1ccc(cc1)S(=O)(=O)N1CCCC1 Show InChI InChI=1S/C20H20N6O3S/c21-19-18(20(27)24-15-4-3-9-22-12-15)25-17(13-23-19)14-5-7-16(8-6-14)30(28,29)26-10-1-2-11-26/h3-9,12-13H,1-2,10-11H2,(H2,21,23)(H,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397745 (CHEMBL2177161) Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C21H23N7O3S/c1-27-9-11-28(12-10-27)32(30,31)17-6-4-15(5-7-17)18-14-24-20(22)19(26-18)21(29)25-16-3-2-8-23-13-16/h2-8,13-14H,9-12H2,1H3,(H2,22,24)(H,25,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397766 (CHEMBL2177158) Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1C)-c1cnc(N)c(n1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C22H25N7O3S/c1-15-12-16(5-6-19(15)33(31,32)29-10-8-28(2)9-11-29)18-14-25-21(23)20(27-18)22(30)26-17-4-3-7-24-13-17/h3-7,12-14H,8-11H2,1-2H3,(H2,23,25)(H,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
GNAT family acetyltransferase (Enterococcus durans)	BDBM50193488 (CID44415033 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...) Show SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCN1CCNCC1 Show InChI InChI=1S/C30H53N10O17P3S/c1-30(2,25(44)28(45)35-6-4-20(41)34-9-13-61-15-21(42)33-5-3-10-39-11-7-32-8-12-39)16-54-60(51,52)57-59(49,50)53-14-19-24(56-58(46,47)48)23(43)29(55-19)40-18-38-22-26(31)36-17-37-27(22)40/h17-19,23-25,29,32,43-44H,3-16H2,1-2H3,(H,33,42)(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,31,36,37)(H2,46,47,48)/p-4/t19-,23-,24-,25+,29-/m1/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	7.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of Enterococcus faecium AAC(6')Ii				J Med Chem 49: 5273-81 (2006) Article DOI: 10.1021/jm060732n BindingDB Entry DOI: 10.7270/Q2183789
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50393088 (CHEMBL2152903) Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC |r,t:12| Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	7.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397741 (CHEMBL2177167) Show SMILES CCN(CCN(C)C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C22H27N7O3S/c1-4-29(13-12-28(2)3)33(31,32)18-9-7-16(8-10-18)19-15-25-21(23)20(27-19)22(30)26-17-6-5-11-24-14-17/h5-11,14-15H,4,12-13H2,1-3H3,(H2,23,25)(H,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397747 (CHEMBL2177157) Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1F)-c1cnc(N)c(n1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C21H22FN7O3S/c1-28-7-9-29(10-8-28)33(31,32)18-5-4-14(11-16(18)22)17-13-25-20(23)19(27-17)21(30)26-15-3-2-6-24-12-15/h2-6,11-13H,7-10H2,1H3,(H2,23,25)(H,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
GNAT family acetyltransferase (Enterococcus durans)	BDBM50193474 ((R)-4-(3-(2-(2-(((2R,3S,4R,5R,6R)-5-amino-6-((1R,2...) Show SMILES CC(=O)CC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O Show InChI InChI=1S/C29H52N6O13S/c1-13(36)8-19(39)46-12-29(2,3)26(44)27(45)34-5-4-17(37)33-6-7-49-11-18(38)35-10-16-22(41)23(42)20(32)28(47-16)48-25-15(31)9-14(30)21(40)24(25)43/h14-16,20-26,28,40-44H,4-12,30-32H2,1-3H3,(H,33,37)(H,34,45)(H,35,38)/t14-,15+,16-,20-,21+,22-,23-,24-,25-,26+,28-/m1/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of Enterococcus faecium AAC(6')Ii				J Med Chem 49: 5273-81 (2006) Article DOI: 10.1021/jm060732n BindingDB Entry DOI: 10.7270/Q2183789
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397763 (CHEMBL2177164) Show SMILES Nc1ncc(nc1C(=O)Nc1cccnc1)-c1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C16H14N6O3S/c17-15-14(16(23)21-11-2-1-7-19-8-11)22-13(9-20-15)10-3-5-12(6-4-10)26(18,24)25/h1-9H,(H2,17,20)(H,21,23)(H2,18,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
GNAT family acetyltransferase (Enterococcus durans)	BDBM50193480 ((R)-4-(3-(2-(2-(((2R,3S,4R,5R,6R)-5-amino-6-((1R,2...) Show SMILES CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O Show InChI InChI=1S/C25H49N6O14PS/c1-25(2,10-43-46(40,41)42)22(38)23(39)30-4-3-14(32)29-5-6-47-9-15(33)31-8-13-18(35)19(36)16(28)24(44-13)45-21-12(27)7-11(26)17(34)20(21)37/h11-13,16-22,24,34-38H,3-10,26-28H2,1-2H3,(H,29,32)(H,30,39)(H,31,33)(H2,40,41,42)/t11-,12+,13-,16-,17+,18-,19-,20-,21-,22+,24-/m1/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of Enterococcus faecium AAC(6')Ii				J Med Chem 49: 5273-81 (2006) Article DOI: 10.1021/jm060732n BindingDB Entry DOI: 10.7270/Q2183789
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397755 (CHEMBL2177175) Show SMILES COc1ccccc1NC(=O)c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)N1CCN(C)CC1 Show InChI InChI=1S/C23H26N6O4S/c1-28-11-13-29(14-12-28)34(31,32)17-9-7-16(8-10-17)19-15-25-22(24)21(26-19)23(30)27-18-5-3-4-6-20(18)33-2/h3-10,15H,11-14H2,1-2H3,(H2,24,25)(H,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397761 (CHEMBL2177169) Show SMILES CN(C)CCN(C)C(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C22H25N7O2/c1-28(2)11-12-29(3)22(31)16-8-6-15(7-9-16)18-14-25-20(23)19(27-18)21(30)26-17-5-4-10-24-13-17/h4-10,13-14H,11-12H2,1-3H3,(H2,23,25)(H,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397765 (CHEMBL2177160) Show SMILES Nc1ncc(nc1C(=O)Nc1cccnc1)-c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C23H26N6O2/c24-22-21(23(30)27-18-5-4-10-25-15-18)28-20(16-26-22)17-6-8-19(9-7-17)31-14-13-29-11-2-1-3-12-29/h4-10,15-16H,1-3,11-14H2,(H2,24,26)(H,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397742 (CHEMBL2177166) Show SMILES CN(C)CCNS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C20H23N7O3S/c1-27(2)11-10-24-31(29,30)16-7-5-14(6-8-16)17-13-23-19(21)18(26-17)20(28)25-15-4-3-9-22-12-15/h3-9,12-13,24H,10-11H2,1-2H3,(H2,21,23)(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397750 (CHEMBL2177180) Show SMILES COCCCNC(=O)c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)N1CCN(C)CC1 Show InChI InChI=1S/C20H28N6O4S/c1-25-9-11-26(12-10-25)31(28,29)16-6-4-15(5-7-16)17-14-23-19(21)18(24-17)20(27)22-8-3-13-30-2/h4-7,14H,3,8-13H2,1-2H3,(H2,21,23)(H,22,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair				3D Structure (crystal)
GNAT family acetyltransferase (Enterococcus durans)	BDBM50193476 (CID44415023 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...) Show SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O Show InChI InChI=1S/C36H64N11O23P3S/c1-36(2,12-65-73(62,63)70-72(60,61)64-11-18-29(69-71(57,58)59)27(54)34(66-18)47-14-46-22-31(40)44-13-45-32(22)47)30(55)33(56)42-5-3-19(48)41-6-8-74-7-4-20(49)43-10-17-24(51)25(52)21(39)35(67-17)68-28-16(38)9-15(37)23(50)26(28)53/h13-18,21,23-30,34-35,50-55H,3-12,37-39H2,1-2H3,(H,41,48)(H,42,56)(H,43,49)(H,60,61)(H,62,63)(H2,40,44,45)(H2,57,58,59)/p-4/t15-,16+,17-,18-,21-,23+,24-,25-,26-,27-,28-,29-,30+,34-,35-/m1/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of Enterococcus faecium AAC(6')Ii				J Med Chem 49: 5273-81 (2006) Article DOI: 10.1021/jm060732n BindingDB Entry DOI: 10.7270/Q2183789
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397759 (CHEMBL2177171) Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(c1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C22H24N6O3S/c1-27-9-11-28(12-10-27)32(30,31)19-6-4-16(5-7-19)17-13-20(21(23)25-14-17)22(29)26-18-3-2-8-24-15-18/h2-8,13-15H,9-12H2,1H3,(H2,23,25)(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397770 (CHEMBL2181999) Show SMILES CN1CCN(CC1)S(=O)(=O)c1cccc(c1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C21H23N7O3S/c1-27-8-10-28(11-9-27)32(30,31)17-6-2-4-15(12-17)18-14-24-20(22)19(26-18)21(29)25-16-5-3-7-23-13-16/h2-7,12-14H,8-11H2,1H3,(H2,22,24)(H,25,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	74	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397752 (CHEMBL2177178) Show SMILES COc1cccc(NC(=O)c2nc(cnc2N)-c2ccc(cc2)S(=O)(=O)N2CCN(C)CC2)c1 Show InChI InChI=1S/C23H26N6O4S/c1-28-10-12-29(13-11-28)34(31,32)19-8-6-16(7-9-19)20-15-25-22(24)21(27-20)23(30)26-17-4-3-5-18(14-17)33-2/h3-9,14-15H,10-13H2,1-2H3,(H2,24,25)(H,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	74	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
GNAT family acetyltransferase (Enterococcus durans)	BDBM50193486 (CID44415022 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...) Show SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O Show InChI InChI=1S/C35H62N11O23P3S/c1-35(2,11-64-72(61,62)69-71(59,60)63-9-17-28(68-70(56,57)58)26(53)33(65-17)46-13-45-21-30(39)43-12-44-31(21)46)29(54)32(55)41-4-3-18(47)40-5-6-73-10-19(48)42-8-16-23(50)24(51)20(38)34(66-16)67-27-15(37)7-14(36)22(49)25(27)52/h12-17,20,22-29,33-34,49-54H,3-11,36-38H2,1-2H3,(H,40,47)(H,41,55)(H,42,48)(H,59,60)(H,61,62)(H2,39,43,44)(H2,56,57,58)/p-4/t14-,15+,16-,17-,20-,22+,23-,24-,25-,26-,27-,28-,29+,33-,34-/m1/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of Enterococcus faecium AAC(6')Ii				J Med Chem 49: 5273-81 (2006) Article DOI: 10.1021/jm060732n BindingDB Entry DOI: 10.7270/Q2183789
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398267 (CHEMBL2177304) Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)C#CC1CC1 |r,t:12| Show InChI InChI=1S/C27H24FN3O/c1-3-31-16-21(14-17(2)26(31)32)27(22-8-5-9-23(28)24(22)25(29)30-27)20-7-4-6-19(15-20)13-12-18-10-11-18/h4-9,14-16,18H,3,10-11H2,1-2H3,(H2,29,30)/t27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397751 (CHEMBL2177179) Show SMILES COCCNC(=O)c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)N1CCN(C)CC1 Show InChI InChI=1S/C19H26N6O4S/c1-24-8-10-25(11-9-24)30(27,28)15-5-3-14(4-6-15)16-13-22-18(20)17(23-16)19(26)21-7-12-29-2/h3-6,13H,7-12H2,1-2H3,(H2,20,22)(H,21,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair				3D Structure (crystal)
GNAT family acetyltransferase (Enterococcus durans)	BDBM50193482 (CID44414946 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...) Show SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O Show InChI InChI=1S/C41H72N11O28P3S/c1-41(2,12-73-83(70,71)80-82(68,69)72-10-19-33(79-81(65,66)67)30(62)38(74-19)52-14-51-23-35(45)49-13-50-36(23)52)34(63)37(64)47-4-3-20(54)46-5-6-84-11-21(55)48-8-17-25(57)27(59)28(60)40(75-17)78-32-16(43)7-15(42)31(29(32)61)77-39-26(58)22(44)24(56)18(9-53)76-39/h13-19,22,24-34,38-40,53,56-63H,3-12,42-44H2,1-2H3,(H,46,54)(H,47,64)(H,48,55)(H,68,69)(H,70,71)(H2,45,49,50)(H2,65,66,67)/p-4/t15-,16+,17-,18-,19-,22+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34+,38-,39-,40-/m1/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of Enterococcus faecium AAC(6')Ii				J Med Chem 49: 5273-81 (2006) Article DOI: 10.1021/jm060732n BindingDB Entry DOI: 10.7270/Q2183789
					More data for this Ligand-Target Pair
GNAT family acetyltransferase (Enterococcus durans)	BDBM50193479 (CID44414949 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...) Show SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O Show InChI InChI=1S/C46H80N11O32P3S/c1-46(2,13-80-92(77,78)89-91(75,76)79-11-21-36(88-90(72,73)74)33(69)42(81-21)57-15-56-25-39(50)54-14-55-40(25)57)38(70)41(71)52-4-3-22(60)51-5-6-93-12-23(61)53-8-18-26(62)29(65)24(49)43(82-18)85-34-16(47)7-17(48)35(32(34)68)86-45-37(30(66)27(63)19(9-58)84-45)87-44-31(67)28(64)20(10-59)83-44/h14-21,24,26-38,42-45,58-59,62-70H,3-13,47-49H2,1-2H3,(H,51,60)(H,52,71)(H,53,61)(H,75,76)(H,77,78)(H2,50,54,55)(H2,72,73,74)/p-4/t16-,17+,18+,19+,20+,21+,24+,26+,27+,28+,29+,30-,31+,32-,33+,34+,35-,36+,37+,38-,42+,43+,44-,45+/m0/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	119	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of Enterococcus faecium AAC(6')Ii				J Med Chem 49: 5273-81 (2006) Article DOI: 10.1021/jm060732n BindingDB Entry DOI: 10.7270/Q2183789
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397760 (CHEMBL2177170) Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1ccc(N)c(c1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C23H25N5O3S/c1-27-11-13-28(14-12-27)32(30,31)20-7-4-17(5-8-20)18-6-9-22(24)21(15-18)23(29)26-19-3-2-10-25-16-19/h2-10,15-16H,11-14,24H2,1H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
GNAT family acetyltransferase (Enterococcus durans)	BDBM50193485 ((3R)-3-{[2-({2-[({[(5S)-5-acetamido-6-methoxy-6-ox...) Show SMILES COC(=O)[C@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)NC(C)=O Show InChI InChI=1S/C32H54N9O20P3S/c1-18(42)40-19(31(48)56-4)7-5-6-9-34-22(44)14-65-12-11-35-21(43)8-10-36-29(47)26(46)32(2,3)15-58-64(54,55)61-63(52,53)57-13-20-25(60-62(49,50)51)24(45)30(59-20)41-17-39-23-27(33)37-16-38-28(23)41/h16-17,19-20,24-26,30,45-46H,5-15H2,1-4H3,(H,34,44)(H,35,43)(H,36,47)(H,40,42)(H,52,53)(H,54,55)(H2,33,37,38)(H2,49,50,51)/p-4/t19-,20+,24+,25+,26-,30+/m0/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of Enterococcus faecium AAC(6')Ii				J Med Chem 49: 5273-81 (2006) Article DOI: 10.1021/jm060732n BindingDB Entry DOI: 10.7270/Q2183789
					More data for this Ligand-Target Pair
GNAT family acetyltransferase (Enterococcus durans)	BDBM50193483 (CID44415024 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...) Show SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O Show InChI InChI=1S/C37H66N11O23P3S/c1-37(2,13-66-74(63,64)71-73(61,62)65-12-19-30(70-72(58,59)60)28(55)35(67-19)48-15-47-23-32(41)45-14-46-33(23)48)31(56)34(57)43-6-5-21(50)42-7-9-75-8-3-4-20(49)44-11-18-25(52)26(53)22(40)36(68-18)69-29-17(39)10-16(38)24(51)27(29)54/h14-19,22,24-31,35-36,51-56H,3-13,38-40H2,1-2H3,(H,42,50)(H,43,57)(H,44,49)(H,61,62)(H,63,64)(H2,41,45,46)(H2,58,59,60)/p-4/t16-,17+,18-,19-,22-,24+,25-,26-,27-,28-,29-,30-,31+,35-,36-/m1/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	161	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of Enterococcus faecium AAC(6')Ii				J Med Chem 49: 5273-81 (2006) Article DOI: 10.1021/jm060732n BindingDB Entry DOI: 10.7270/Q2183789
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397769 (CHEMBL2182000) Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccccc1-c1cnc(N)c(n1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C21H23N7O3S/c1-27-9-11-28(12-10-27)32(30,31)18-7-3-2-6-16(18)17-14-24-20(22)19(26-17)21(29)25-15-5-4-8-23-13-15/h2-8,13-14H,9-12H2,1H3,(H2,22,24)(H,25,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398264 (CHEMBL2177913) Show SMILES NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F |r,t:1| Show InChI InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397758 (CHEMBL2177172) Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1cncc(n1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C21H22N6O3S/c1-26-9-11-27(12-10-26)31(29,30)18-6-4-16(5-7-18)19-14-23-15-20(25-19)21(28)24-17-3-2-8-22-13-17/h2-8,13-15H,9-12H2,1H3,(H,24,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50397754 (CHEMBL2177176) Show SMILES COc1ccc(NC(=O)c2nc(cnc2N)-c2ccc(cc2)S(=O)(=O)N2CCN(C)CC2)cc1 Show InChI InChI=1S/C23H26N6O4S/c1-28-11-13-29(14-12-28)34(31,32)19-9-3-16(4-10-19)20-15-25-22(24)21(27-20)23(30)26-17-5-7-18(33-2)8-6-17/h3-10,15H,11-14H2,1-2H3,(H2,24,25)(H,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...				J Med Chem 55: 9107-19 (2012) Article DOI: 10.1021/jm201724m BindingDB Entry DOI: 10.7270/Q2X0685T
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398261 (CHEMBL2177919) Show SMILES Cc1cc(cn(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1 |t:11| Show InChI InChI=1S/C25H20FN5O/c1-15-9-19(13-31(2)24(15)32)25(20-7-4-8-21(26)22(20)23(27)30-25)18-6-3-5-16(10-18)17-11-28-14-29-12-17/h3-14H,1-2H3,(H2,27,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	740	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398263 (CHEMBL2177914) Show SMILES NC1=N[C@@](c2cc(F)cc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F |r,t:1| Show InChI InChI=1S/C24H15F4N5/c25-17-8-18-21(19(26)9-17)23(29)33-24(18,16-4-5-32-20(7-16)22(27)28)15-3-1-2-13(6-15)14-10-30-12-31-11-14/h1-12,22H,(H2,29,33)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	770	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398265 (CHEMBL2177904) Show SMILES NC1=N[C@](c2cccc(F)c12)(c1ccncc1)c1cccc(c1)-c1cncnc1 |r,t:1| Show InChI InChI=1S/C23H16FN5/c24-20-6-2-5-19-21(20)22(25)29-23(19,17-7-9-26-10-8-17)18-4-1-3-15(11-18)16-12-27-14-28-13-16/h1-14H,(H2,25,29)/t23-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
					More data for this Ligand-Target Pair

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