Compile Data Set for Download or QSAR

Found 1747 hits with Last Name = 'von berg' and Initial = 's'   

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
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
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
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
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
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))	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
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)
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
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)
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
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
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
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))	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
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398262 (CHEMBL2177917) Show SMILES COc1c(C)cc(nc1C)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1 |t:12| Show InChI InChI=1S/C26H22FN5O/c1-15-10-22(31-16(2)24(15)33-3)26(20-8-5-9-21(27)23(20)25(28)32-26)19-7-4-6-17(11-19)18-12-29-14-30-13-18/h4-14H,1-3H3,(H2,28,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.70E+3	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
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50393099 (CHEMBL2152914 | US10231967, Example 122 | US991898...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wD:5.5,2.1,c:20,t:16,(7.86,-1.04,;7.1,.3,;5.56,.32,;4.8,1.65,;3.26,1.67,;2.49,.34,;1.59,-.92,;.12,-.45,;-1.22,-1.23,;-2.56,-.46,;-2.55,1.09,;-1.22,1.86,;.11,1.1,;1.57,1.58,;.66,2.82,;1.55,4.07,;1.05,5.53,;3.02,3.61,;4.26,4.53,;3.03,2.07,;-3.88,1.86,;-3.88,3.4,;-5.21,4.17,;-6.55,3.4,;-6.54,1.85,;-5.21,1.09,;-7.87,1.08,;-9.22,.32,;-10.56,-.44,;3.25,-1,;4.78,-1,)| Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25-,26?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM41537 (US10231967, Example 114 | US8865911, 114 | US99189...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(7.78,-3.08,;7.01,-1.75,;5.47,-1.75,;4.7,-.41,;3.16,-.41,;2.39,-1.75,;1.48,-2.99,;.02,-2.52,;-1.32,-3.29,;-2.65,-2.52,;-2.65,-.98,;-1.32,-.21,;.02,-.98,;1.48,-.5,;.24,.4,;.71,1.87,;-.06,3.2,;2.25,1.87,;3.02,3.2,;2.73,.4,;-3.98,-.21,;-3.98,1.33,;-5.32,2.1,;-6.65,1.33,;-6.65,-.21,;-5.32,-.98,;-7.98,-.98,;-9.32,-1.75,;-10.65,-2.52,;3.16,-3.08,;4.7,-3.08,)| Show InChI InChI=1S/C18H18N4O2/c1-12-4-2-3-5-14(12)10-22-11-15(9-19-22)20-18(23)16-8-17(24-21-16)13-6-7-13/h2-5,8-9,11,13H,6-7,10H2,1H3,(H,20,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398266 (CHEMBL2177305) Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |r,t:12| Show InChI InChI=1S/C28H23ClFN5O2/c1-3-35-15-18(12-16(2)27(35)37)28(21-8-5-9-22(30)24(21)25(31)34-28)17-6-4-7-20(13-17)33-26(36)23-11-10-19(29)14-32-23/h4-15H,3H2,1-2H3,(H2,31,34)(H,33,36)/t28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay				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 1 (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 MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.160	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay				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				3D Structure (crystal)
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM369585 (US10231967, Example 94-Isomer-1) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(C)C(N)=N2)-c2cc(Br)cc(c2)C#N)CC1 |r,wU:13.21,wD:5.5,2.1,c:20,t:16,(7.88,-1.36,;7.11,-2.7,;5.57,-2.7,;4.8,-1.36,;3.26,-1.36,;2.49,-2.7,;1.59,-3.94,;.12,-3.47,;-1.21,-4.24,;-2.55,-3.47,;-2.55,-1.93,;-1.21,-1.16,;.12,-1.93,;1.59,-1.45,;.44,-.42,;1.07,.99,;.3,2.32,;2.6,.83,;3.63,1.97,;2.92,-.68,;-3.88,-1.16,;-5.21,-1.93,;-6.55,-1.16,;-7.88,-1.93,;-6.55,.38,;-5.21,1.16,;-3.88,.38,;-5.21,2.7,;-5.21,4.24,;3.26,-4.03,;4.8,-4.03,)| Show InChI InChI=1S/C25H25BrN4O/c1-15-23(28)30-25(29-15)22-12-17(19-9-16(14-27)10-20(26)11-19)3-4-18(22)13-24(25)7-5-21(31-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,28,30)/t21-,24-,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50393100 (CHEMBL2152915 | US10231967, Example 125 | US991898...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(26.92,-.87,;26.16,.47,;24.62,.49,;23.85,1.82,;22.31,1.84,;21.54,.51,;20.64,-.74,;19.17,-.28,;17.83,-1.06,;16.5,-.28,;16.5,1.26,;17.83,2.03,;19.17,1.27,;20.63,1.75,;19.72,2.99,;20.6,4.25,;20.11,5.7,;22.08,3.78,;23.31,4.7,;22.09,2.24,;15.17,2.03,;15.17,3.57,;13.84,4.34,;13.84,5.88,;12.51,3.57,;12.51,2.02,;13.85,1.26,;11.18,1.25,;9.84,.49,;22.31,-.83,;23.84,-.83,)| Show InChI InChI=1S/C25H25ClN4O/c1-15-23(28)30-25(29-15)22-12-17(19-9-16(14-27)10-20(26)11-19)3-4-18(22)13-24(25)7-5-21(31-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,28,30)/t21-,24-,25?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.260	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM136856 (US10231967, Example 92-Isomer-1 | US8865911, 92 Is...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(C)C(N)=N2)-c2cc(OC)cc(c2)C#N)CC1 |r,wD:5.5,13.15,2.1,c:20,t:16,(8.55,-1.36,;7.78,-2.7,;6.24,-2.7,;5.47,-1.36,;3.93,-1.36,;3.16,-2.7,;2.25,-3.94,;.79,-3.47,;-.55,-4.23,;-1.88,-3.47,;-1.88,-1.93,;-.55,-1.16,;.79,-1.93,;2.25,-1.45,;1.01,-.54,;1.48,.92,;.71,2.25,;3.02,.92,;3.79,2.25,;3.5,-.54,;-3.21,-1.16,;-4.55,-1.93,;-5.88,-1.16,;-7.21,-1.92,;-8.55,-1.15,;-5.88,.38,;-4.55,1.15,;-3.21,.38,;-4.55,2.69,;-4.55,4.23,;3.93,-4.03,;5.47,-4.03,)| Show InChI InChI=1S/C26H28N4O2/c1-16-24(28)30-26(29-16)23-13-18(20-10-17(15-27)11-22(12-20)32-3)4-5-19(23)14-25(26)8-6-21(31-2)7-9-25/h4-5,10-13,21H,6-9,14H2,1-3H3,(H2,28,30)/t21-,25-,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.270	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50393099 (CHEMBL2152914 | US10231967, Example 122 | US991898...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wD:5.5,2.1,c:20,t:16,(7.86,-1.04,;7.1,.3,;5.56,.32,;4.8,1.65,;3.26,1.67,;2.49,.34,;1.59,-.92,;.12,-.45,;-1.22,-1.23,;-2.56,-.46,;-2.55,1.09,;-1.22,1.86,;.11,1.1,;1.57,1.58,;.66,2.82,;1.55,4.07,;1.05,5.53,;3.02,3.61,;4.26,4.53,;3.03,2.07,;-3.88,1.86,;-3.88,3.4,;-5.21,4.17,;-6.55,3.4,;-6.54,1.85,;-5.21,1.09,;-7.87,1.08,;-9.22,.32,;-10.56,-.44,;3.25,-1,;4.78,-1,)| Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25-,26?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.280	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50393099 (CHEMBL2152914 | US10231967, Example 122 | US991898...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wD:5.5,2.1,c:20,t:16,(7.86,-1.04,;7.1,.3,;5.56,.32,;4.8,1.65,;3.26,1.67,;2.49,.34,;1.59,-.92,;.12,-.45,;-1.22,-1.23,;-2.56,-.46,;-2.55,1.09,;-1.22,1.86,;.11,1.1,;1.57,1.58,;.66,2.82,;1.55,4.07,;1.05,5.53,;3.02,3.61,;4.26,4.53,;3.03,2.07,;-3.88,1.86,;-3.88,3.4,;-5.21,4.17,;-6.55,3.4,;-6.54,1.85,;-5.21,1.09,;-7.87,1.08,;-9.22,.32,;-10.56,-.44,;3.25,-1,;4.78,-1,)| Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25-,26?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50393102 (CHEMBL2152917 | US10231967, Example 20t | US886591...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)C)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:25,t:21,(5.46,-10.89,;4.7,-9.55,;3.16,-9.54,;2.4,-8.2,;.86,-8.18,;.08,-9.52,;-.81,-10.77,;-2.28,-10.3,;-3.62,-11.08,;-4.96,-10.31,;-4.96,-8.77,;-6.29,-8,;-7.62,-8.76,;-8.95,-7.99,;-10.29,-8.76,;-8.95,-6.45,;-3.63,-7.99,;-2.29,-8.76,;-.83,-8.27,;-1.74,-7.04,;-.86,-5.78,;-1.35,-4.32,;.62,-6.24,;1.85,-5.32,;.63,-7.78,;.85,-10.85,;2.38,-10.86,)| Show InChI InChI=1S/C22H31N3O2/c1-14(2)13-27-18-6-5-16-12-21(9-7-17(26-4)8-10-21)22(19(16)11-18)24-15(3)20(23)25-22/h5-6,11,14,17H,7-10,12-13H2,1-4H3,(H2,23,25)/t17-,21-,22?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.360	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398268 (CHEMBL2177303) Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cc(F)cc2F)c1cccc(c1)-c1cncc(c1)C#CC |r,t:12| Show InChI InChI=1S/C30H24F2N4O/c1-4-7-19-11-21(16-34-15-19)20-8-6-9-22(12-20)30(23-10-18(3)29(37)36(5-2)17-23)25-13-24(31)14-26(32)27(25)28(33)35-30/h6,8-17H,5H2,1-3H3,(H2,33,35)/t30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.380	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay				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
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM369555 (US10231967, Example 68-Isomer-1) Show SMILES CCC1=N[C@@]2(N=C1N)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC)-c1cncc(c1)C#CC |r,wD:15.16,18.24,4.3,c:5,t:2,(-1.8,1.81,;-.26,1.61,;.38,.21,;-.23,-1.2,;.92,-2.22,;2.25,-1.44,;1.91,.07,;2.81,1.32,;-.55,-2.69,;-1.88,-1.92,;-3.21,-2.69,;-3.21,-4.23,;-1.88,-5,;-.55,-4.23,;.92,-4.71,;1.82,-3.47,;2.59,-2.13,;4.13,-2.13,;4.9,-3.47,;4.13,-4.8,;2.59,-4.8,;6.44,-3.47,;7.21,-4.8,;-4.55,-1.93,;-5.88,-2.69,;-7.21,-1.93,;-7.21,-.38,;-5.88,.38,;-4.55,-.38,;-5.88,1.93,;-5.88,3.47,;-5.88,5,)| Show InChI InChI=1S/C27H30N4O/c1-4-6-18-13-21(17-29-16-18)19-7-8-20-15-26(11-9-22(32-3)10-12-26)27(23(20)14-19)30-24(5-2)25(28)31-27/h7-8,13-14,16-17,22H,5,9-12,15H2,1-3H3,(H2,28,31)/t22-,26-,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.380	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50393100 (CHEMBL2152915 | US10231967, Example 125 | US991898...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(26.92,-.87,;26.16,.47,;24.62,.49,;23.85,1.82,;22.31,1.84,;21.54,.51,;20.64,-.74,;19.17,-.28,;17.83,-1.06,;16.5,-.28,;16.5,1.26,;17.83,2.03,;19.17,1.27,;20.63,1.75,;19.72,2.99,;20.6,4.25,;20.11,5.7,;22.08,3.78,;23.31,4.7,;22.09,2.24,;15.17,2.03,;15.17,3.57,;13.84,4.34,;13.84,5.88,;12.51,3.57,;12.51,2.02,;13.85,1.26,;11.18,1.25,;9.84,.49,;22.31,-.83,;23.84,-.83,)| Show InChI InChI=1S/C25H25ClN4O/c1-15-23(28)30-25(29-15)22-12-17(19-9-16(14-27)10-20(26)11-19)3-4-18(22)13-24(25)7-5-21(31-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,28,30)/t21-,24-,25?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 1747 total )  |  Next  |  Last  >>

Jump to: