Compile Data Set for Download or QSAR

Found 415 hits with Last Name = 'rooney' and Initial = 't'   

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
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM176622 (US9115121, 13) Show SMILES COc1nc(NCCc2ccc(F)cc2)nc(n1)-c1ccc(Cl)c(c1)C(C)(C)O Show InChI InChI=1S/C21H22ClFN4O2/c1-21(2,28)16-12-14(6-9-17(16)22)18-25-19(27-20(26-18)29-3)24-11-10-13-4-7-15(23)8-5-13/h4-9,12,28H,10-11H2,1-3H3,(H,24,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.580	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi R&D Curated by ChEMBL					Assay Description Binding affinity to human CB2 receptor				Bioorg Med Chem Lett 24: 283-7 (2014) Article DOI: 10.1016/j.bmcl.2013.11.023 BindingDB Entry DOI: 10.7270/Q2ZC85VD
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50494951 (CHEMBL3099054) Show SMILES CC(C)(O)c1cc(ccc1Cl)-c1nc(NCCc2ccc(F)cc2)nc(OCF)n1 Show InChI InChI=1S/C21H21ClF2N4O2/c1-21(2,29)16-11-14(5-8-17(16)22)18-26-19(28-20(27-18)30-12-23)25-10-9-13-3-6-15(24)7-4-13/h3-8,11,29H,9-10,12H2,1-2H3,(H,25,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi R&D Curated by ChEMBL					Assay Description Binding affinity to human CB2 receptor expressed in CHO cells				Bioorg Med Chem Lett 24: 283-7 (2014) Article DOI: 10.1016/j.bmcl.2013.11.023 BindingDB Entry DOI: 10.7270/Q2ZC85VD
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313678 (CHEMBL1093747 | N-(5-bromo-6-(4-hydroxyphenyl)-1H-...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(c(Br)cc12)-c1ccc(O)cc1 Show InChI InChI=1S/C17H16BrN3O2/c1-2-3-16(23)19-17-13-8-14(18)12(9-15(13)20-21-17)10-4-6-11(22)7-5-10/h4-9,22H,2-3H2,1H3,(H2,19,20,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313696 (CHEMBL1086427 | N-(6-chloro-7-fluoro-5-phenyl-1H-i...) Show SMILES CCCC(=O)Nc1n[nH]c2c(F)c(Cl)c(cc12)-c1ccccc1 Show InChI InChI=1S/C17H15ClFN3O/c1-2-6-13(23)20-17-12-9-11(10-7-4-3-5-8-10)14(18)15(19)16(12)21-22-17/h3-5,7-9H,2,6H2,1H3,(H2,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313661 (CHEMBL1095040 | N-(6-chloro-5-phenyl-1H-indazol-3-...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)-c1ccccc1 Show InChI InChI=1S/C17H16ClN3O/c1-2-6-16(22)19-17-13-9-12(11-7-4-3-5-8-11)14(18)10-15(13)20-21-17/h3-5,7-10H,2,6H2,1H3,(H2,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313662 (CHEMBL1095041 | N-(5-(4-aminophenyl)-6-chloro-1H-i...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)-c1ccc(N)cc1 Show InChI InChI=1S/C17H17ClN4O/c1-2-3-16(23)20-17-13-8-12(10-4-6-11(19)7-5-10)14(18)9-15(13)21-22-17/h4-9H,2-3,19H2,1H3,(H2,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313663 (CHEMBL1095366 | N-(6-chloro-5-(4-hydroxyphenyl)-1H...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)-c1ccc(O)cc1 Show InChI InChI=1S/C17H16ClN3O2/c1-2-3-16(23)19-17-13-8-12(10-4-6-11(22)7-5-10)14(18)9-15(13)20-21-17/h4-9,22H,2-3H2,1H3,(H2,19,20,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50495454 (CHEMBL3108923) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](CCc2ccccc12)OCC#C)C(C)(C)C |r| Show InChI InChI=1S/C28H40N4O4/c1-7-17-36-22-15-14-19-11-8-9-12-20(19)23(22)30-26(34)21-13-10-16-32(21)27(35)24(28(3,4)5)31-25(33)18(2)29-6/h1,8-9,11-12,18,21-24,29H,10,13-17H2,2-6H3,(H,30,34)(H,31,33)/t18-,21-,22+,23-,24+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged cIAP1 BIR3 domain (L250 to G350) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313664 (CHEMBL1077218 | N-(6-chloro-5-(furan-3-yl)-1H-inda...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)-c1ccoc1 Show InChI InChI=1S/C15H14ClN3O2/c1-2-3-14(20)17-15-11-6-10(9-4-5-21-8-9)12(16)7-13(11)18-19-15/h4-8H,2-3H2,1H3,(H2,17,18,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313697 (CHEMBL1097003 | N-(6,7-dichloro-5-phenyl-1H-indazo...) Show SMILES CCCC(=O)Nc1n[nH]c2c(Cl)c(Cl)c(cc12)-c1ccccc1 Show InChI InChI=1S/C17H15Cl2N3O/c1-2-6-13(23)20-17-12-9-11(10-7-4-3-5-8-10)14(18)15(19)16(12)21-22-17/h3-5,7-9H,2,6H2,1H3,(H2,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313665 (CHEMBL1077213 | N-(6-chloro-5-(4-ethylphenyl)-1H-i...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)-c1ccc(CC)cc1 Show InChI InChI=1S/C19H20ClN3O/c1-3-5-18(24)21-19-15-10-14(16(20)11-17(15)22-23-19)13-8-6-12(4-2)7-9-13/h6-11H,3-5H2,1-2H3,(H2,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313666 (CHEMBL1097694 | N-(6-chloro-5-p-tolyl-1H-indazol-3...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)-c1ccc(C)cc1 Show InChI InChI=1S/C18H18ClN3O/c1-3-4-17(23)20-18-14-9-13(12-7-5-11(2)6-8-12)15(19)10-16(14)21-22-18/h5-10H,3-4H2,1-2H3,(H2,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313670 (CHEMBL1089723 | N-(5-(furan-2-yl)-6-(4-hydroxyphen...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(cc12)-c1ccco1 Show InChI InChI=1S/C21H19N3O3/c1-2-4-20(26)22-21-17-11-16(19-5-3-10-27-19)15(12-18(17)23-24-21)13-6-8-14(25)9-7-13/h3,5-12,25H,2,4H2,1H3,(H2,22,23,24,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50495447 (CHEMBL3108925) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@H](CCc2ccccc12)OCC#C)C(C)(C)C |r| Show InChI InChI=1S/C28H40N4O4/c1-7-17-36-22-15-14-19-11-8-9-12-20(19)23(22)30-26(34)21-13-10-16-32(21)27(35)24(28(3,4)5)31-25(33)18(2)29-6/h1,8-9,11-12,18,21-24,29H,10,13-17H2,2-6H3,(H,30,34)(H,31,33)/t18-,21-,22-,23-,24+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged cIAP1 BIR3 domain (L250 to G350) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50495451 (CHEMBL3108827) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1 |r| Show InChI InChI=1S/C58H78N8O8/c1-37(59-3)53(67)61-49(39-21-9-7-10-22-39)57(71)65-31-19-29-45(65)55(69)63-51-43-27-15-13-25-41(43)35-47(51)73-33-17-5-6-18-34-74-48-36-42-26-14-16-28-44(42)52(48)64-56(70)46-30-20-32-66(46)58(72)50(40-23-11-8-12-24-40)62-54(68)38(2)60-4/h13-16,25-28,37-40,45-52,59-60H,7-12,19-24,29-36H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t37-,38-,45-,46-,47+,48+,49-,50-,51-,52-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged cIAP1 BIR3 domain (L250 to G350) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50495451 (CHEMBL3108827) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1 |r| Show InChI InChI=1S/C58H78N8O8/c1-37(59-3)53(67)61-49(39-21-9-7-10-22-39)57(71)65-31-19-29-45(65)55(69)63-51-43-27-15-13-25-41(43)35-47(51)73-33-17-5-6-18-34-74-48-36-42-26-14-16-28-44(42)52(48)64-56(70)46-30-20-32-66(46)58(72)50(40-23-11-8-12-24-40)62-54(68)38(2)60-4/h13-16,25-28,37-40,45-52,59-60H,7-12,19-24,29-36H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t37-,38-,45-,46-,47+,48+,49-,50-,51-,52-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged XIAP BIR3 domain (N252 to E350) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313667 (CHEMBL1091081 | N-(6-chloro-5-(4-nitrophenyl)-1H-i...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C17H15ClN4O3/c1-2-3-16(23)19-17-13-8-12(14(18)9-15(13)20-21-17)10-4-6-11(7-5-10)22(24)25/h4-9H,2-3H2,1H3,(H2,19,20,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50495454 (CHEMBL3108923) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](CCc2ccccc12)OCC#C)C(C)(C)C |r| Show InChI InChI=1S/C28H40N4O4/c1-7-17-36-22-15-14-19-11-8-9-12-20(19)23(22)30-26(34)21-13-10-16-32(21)27(35)24(28(3,4)5)31-25(33)18(2)29-6/h1,8-9,11-12,18,21-24,29H,10,13-17H2,2-6H3,(H,30,34)(H,31,33)/t18-,21-,22+,23-,24+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged XIAP BIR3 domain (N252 to E350) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (Homo sapiens (Human))	BDBM50495451 (CHEMBL3108827) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1 |r| Show InChI InChI=1S/C58H78N8O8/c1-37(59-3)53(67)61-49(39-21-9-7-10-22-39)57(71)65-31-19-29-45(65)55(69)63-51-43-27-15-13-25-41(43)35-47(51)73-33-17-5-6-18-34-74-48-36-42-26-14-16-28-44(42)52(48)64-56(70)46-30-20-32-66(46)58(72)50(40-23-11-8-12-24-40)62-54(68)38(2)60-4/h13-16,25-28,37-40,45-52,59-60H,7-12,19-24,29-36H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t37-,38-,45-,46-,47+,48+,49-,50-,51-,52-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged cIAP2 BIR3 domain (I235 to A336) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50495451 (CHEMBL3108827) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1 |r| Show InChI InChI=1S/C58H78N8O8/c1-37(59-3)53(67)61-49(39-21-9-7-10-22-39)57(71)65-31-19-29-45(65)55(69)63-51-43-27-15-13-25-41(43)35-47(51)73-33-17-5-6-18-34-74-48-36-42-26-14-16-28-44(42)52(48)64-56(70)46-30-20-32-66(46)58(72)50(40-23-11-8-12-24-40)62-54(68)38(2)60-4/h13-16,25-28,37-40,45-52,59-60H,7-12,19-24,29-36H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t37-,38-,45-,46-,47+,48+,49-,50-,51-,52-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged XIAP BIR2 domain (R214 to P260) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313668 (CHEMBL1091082 | N-(6-chloro-5-(4-fluorophenyl)-1H-...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)-c1ccc(F)cc1 Show InChI InChI=1S/C17H15ClFN3O/c1-2-3-16(23)20-17-13-8-12(10-4-6-11(19)7-5-10)14(18)9-15(13)21-22-17/h4-9H,2-3H2,1H3,(H2,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313669 (CHEMBL1091083 | N-(5-(4-(benzyloxy)phenyl)-6-chlor...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)-c1ccc(OCc2ccccc2)cc1 Show InChI InChI=1S/C24H22ClN3O2/c1-2-6-23(29)26-24-20-13-19(21(25)14-22(20)27-28-24)17-9-11-18(12-10-17)30-15-16-7-4-3-5-8-16/h3-5,7-14H,2,6,15H2,1H3,(H2,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313703 (CHEMBL1082236 | N-(6-(3,4-dihydroxyphenyl)-1H-inda...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(ccc12)-c1ccc(O)c(O)c1 Show InChI InChI=1S/C17H17N3O3/c1-2-3-16(23)18-17-12-6-4-10(8-13(12)19-20-17)11-5-7-14(21)15(22)9-11/h4-9,21-22H,2-3H2,1H3,(H2,18,19,20,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313664 (CHEMBL1077218 | N-(6-chloro-5-(furan-3-yl)-1H-inda...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)-c1ccoc1 Show InChI InChI=1S/C15H14ClN3O2/c1-2-3-14(20)17-15-11-6-10(9-4-5-21-8-9)12(16)7-13(11)18-19-15/h4-8H,2-3H2,1H3,(H2,17,18,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta by kinetic assay				Bioorg Med Chem Lett 20: 2344-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.132 BindingDB Entry DOI: 10.7270/Q2SB45WF
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50495446 (CHEMBL3108924) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1[C@H](CCc2ccccc12)OCC#C)C(C)(C)C |r| Show InChI InChI=1S/C28H40N4O4/c1-7-17-36-22-15-14-19-11-8-9-12-20(19)23(22)30-26(34)21-13-10-16-32(21)27(35)24(28(3,4)5)31-25(33)18(2)29-6/h1,8-9,11-12,18,21-24,29H,10,13-17H2,2-6H3,(H,30,34)(H,31,33)/t18-,21-,22-,23+,24+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged cIAP1 BIR3 domain (L250 to G350) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50113978 (CHEMBL3605543) Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccncc1 |r| Show InChI InChI=1S/C17H17F3N4O2S/c1-3-24-15-10-12(17(18,19)20)4-5-14(15)22-16(24)11(2)23-27(25,26)13-6-8-21-9-7-13/h4-11,23H,3H2,1-2H3/t11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313698 (CHEMBL1082237 | N-(6-(4-hydroxyphenyl)-1H-indazol-...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(ccc12)-c1ccc(O)cc1 Show InChI InChI=1S/C17H17N3O2/c1-2-3-16(22)18-17-14-9-6-12(10-15(14)19-20-17)11-4-7-13(21)8-5-11/h4-10,21H,2-3H2,1H3,(H2,18,19,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313672 (CHEMBL1093079 | N-(5-(4-ethylphenyl)-6-(4-hydroxyp...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(cc12)-c1ccc(CC)cc1 Show InChI InChI=1S/C25H25N3O2/c1-3-5-24(30)26-25-22-14-20(17-8-6-16(4-2)7-9-17)21(15-23(22)27-28-25)18-10-12-19(29)13-11-18/h6-15,29H,3-5H2,1-2H3,(H2,26,27,28,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313699 (CHEMBL1077233 | N-(6-chloro-5-(pyridin-4-yl)-1H-in...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)-c1ccncc1 Show InChI InChI=1S/C16H15ClN4O/c1-2-3-15(22)19-16-12-8-11(10-4-6-18-7-5-10)13(17)9-14(12)20-21-16/h4-9H,2-3H2,1H3,(H2,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313704 (CHEMBL1088618 | N-(6-(2-chloro-4-hydroxyphenyl)-1H...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(ccc12)-c1ccc(O)cc1Cl Show InChI InChI=1S/C17H16ClN3O2/c1-2-3-16(23)19-17-13-6-4-10(8-15(13)20-21-17)12-7-5-11(22)9-14(12)18/h4-9,22H,2-3H2,1H3,(H2,19,20,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313700 (CHEMBL1089722 | N-(5-bromo-6-chloro-1H-indazol-3-y...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(Cl)c(Br)cc12 Show InChI InChI=1S/C11H11BrClN3O/c1-2-3-10(17)14-11-6-4-7(12)8(13)5-9(6)15-16-11/h4-5H,2-3H2,1H3,(H2,14,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313676 (CHEMBL1093745 | N-(6-(4-hydroxyphenyl)-5-phenyl-1H...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(cc12)-c1ccccc1 Show InChI InChI=1S/C23H21N3O2/c1-2-6-22(28)24-23-20-13-18(15-7-4-3-5-8-15)19(14-21(20)25-26-23)16-9-11-17(27)12-10-16/h3-5,7-14,27H,2,6H2,1H3,(H2,24,25,26,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313674 (CHEMBL1093390 | N-(5,6-bis(4-hydroxyphenyl)-1H-ind...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(cc12)-c1ccc(O)cc1 Show InChI InChI=1S/C23H21N3O3/c1-2-3-22(29)24-23-20-12-18(14-4-8-16(27)9-5-14)19(13-21(20)25-26-23)15-6-10-17(28)11-7-15/h4-13,27-28H,2-3H2,1H3,(H2,24,25,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313678 (CHEMBL1093747 | N-(5-bromo-6-(4-hydroxyphenyl)-1H-...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(c(Br)cc12)-c1ccc(O)cc1 Show InChI InChI=1S/C17H16BrN3O2/c1-2-3-16(23)19-17-13-8-14(18)12(9-15(13)20-21-17)10-4-6-11(22)7-5-10/h4-9,22H,2-3H2,1H3,(H2,19,20,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta by kinetic assay				Bioorg Med Chem Lett 20: 2344-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.132 BindingDB Entry DOI: 10.7270/Q2SB45WF
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313705 (CHEMBL1086638 | N-(6-(4-aminophenyl)-1H-indazol-3-...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(ccc12)-c1ccc(N)cc1 Show InChI InChI=1S/C17H18N4O/c1-2-3-16(22)19-17-14-9-6-12(10-15(14)20-21-17)11-4-7-13(18)8-5-11/h4-10H,2-3,18H2,1H3,(H2,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	76	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50365262 ((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...) Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14| Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	77	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Displacement of H4(1-21)KAc5,8,12,16 peptide from BRD4 isoform 1 bead based amplified luminescent proximity homogeneous assay				J Med Chem 55: 9393-413 (2012) Article DOI: 10.1021/jm300915b BindingDB Entry DOI: 10.7270/Q25B03NC
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313661 (CHEMBL1095040 | N-(6-chloro-5-phenyl-1H-indazol-3-...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)-c1ccccc1 Show InChI InChI=1S/C17H16ClN3O/c1-2-6-16(22)19-17-13-9-12(11-7-4-3-5-8-11)14(18)10-15(13)20-21-17/h3-5,7-10H,2,6H2,1H3,(H2,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta by kinetic assay				Bioorg Med Chem Lett 20: 2344-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.132 BindingDB Entry DOI: 10.7270/Q2SB45WF
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313663 (CHEMBL1095366 | N-(6-chloro-5-(4-hydroxyphenyl)-1H...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)-c1ccc(O)cc1 Show InChI InChI=1S/C17H16ClN3O2/c1-2-3-16(23)19-17-13-8-12(10-4-6-11(22)7-5-10)14(18)9-15(13)20-21-17/h4-9,22H,2-3H2,1H3,(H2,19,20,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta by kinetic assay				Bioorg Med Chem Lett 20: 2344-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.132 BindingDB Entry DOI: 10.7270/Q2SB45WF
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313706 (CHEMBL1086639 | N-(6-(3-hydroxyphenyl)-1H-indazol-...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(ccc12)-c1cccc(O)c1 Show InChI InChI=1S/C17H17N3O2/c1-2-4-16(22)18-17-14-8-7-12(10-15(14)19-20-17)11-5-3-6-13(21)9-11/h3,5-10,21H,2,4H2,1H3,(H2,18,19,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50495447 (CHEMBL3108925) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@H](CCc2ccccc12)OCC#C)C(C)(C)C |r| Show InChI InChI=1S/C28H40N4O4/c1-7-17-36-22-15-14-19-11-8-9-12-20(19)23(22)30-26(34)21-13-10-16-32(21)27(35)24(28(3,4)5)31-25(33)18(2)29-6/h1,8-9,11-12,18,21-24,29H,10,13-17H2,2-6H3,(H,30,34)(H,31,33)/t18-,21-,22-,23-,24+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	95	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged XIAP BIR3 domain (N252 to E350) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313673 (CHEMBL1077243 | N-(5-(furan-3-yl)-6-(4-hydroxyphen...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(cc12)-c1ccoc1 Show InChI InChI=1S/C21H19N3O3/c1-2-3-20(26)22-21-18-10-16(14-8-9-27-12-14)17(11-19(18)23-24-21)13-4-6-15(25)7-5-13/h4-12,25H,2-3H2,1H3,(H2,22,23,24,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	98	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50313661 (CHEMBL1095040 | N-(6-chloro-5-phenyl-1H-indazol-3-...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)-c1ccccc1 Show InChI InChI=1S/C17H16ClN3O/c1-2-6-16(22)19-17-13-9-12(11-7-4-3-5-8-11)14(18)10-15(13)20-21-17/h3-5,7-10H,2,6H2,1H3,(H2,19,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of Cdk1				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313668 (CHEMBL1091082 | N-(6-chloro-5-(4-fluorophenyl)-1H-...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)-c1ccc(F)cc1 Show InChI InChI=1S/C17H15ClFN3O/c1-2-3-16(23)20-17-13-8-12(10-4-6-11(19)7-5-10)14(18)9-15(13)21-22-17/h4-9H,2-3H2,1H3,(H2,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta by kinetic assay				Bioorg Med Chem Lett 20: 2344-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.132 BindingDB Entry DOI: 10.7270/Q2SB45WF
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313671 (CHEMBL1092802 | N-(6-(4-hydroxyphenyl)-5-(pyridin-...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(cc12)-c1cccnc1 Show InChI InChI=1S/C22H20N4O2/c1-2-4-21(28)24-22-19-11-17(15-5-3-10-23-13-15)18(12-20(19)25-26-22)14-6-8-16(27)9-7-14/h3,5-13,27H,2,4H2,1H3,(H2,24,25,26,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	149	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50494951 (CHEMBL3099054) Show SMILES CC(C)(O)c1cc(ccc1Cl)-c1nc(NCCc2ccc(F)cc2)nc(OCF)n1 Show InChI InChI=1S/C21H21ClF2N4O2/c1-21(2,29)16-11-14(5-8-17(16)22)18-26-19(28-20(27-18)30-12-23)25-10-9-13-3-6-15(24)7-4-13/h3-8,11,29H,9-10,12H2,1-2H3,(H,25,26,27,28)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi R&D Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor				Bioorg Med Chem Lett 24: 283-7 (2014) Article DOI: 10.1016/j.bmcl.2013.11.023 BindingDB Entry DOI: 10.7270/Q2ZC85VD
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313707 (CHEMBL1086640 | N-(6-(trifluoromethyl)-1H-indazol-...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(ccc12)C(F)(F)F Show InChI InChI=1S/C12H12F3N3O/c1-2-3-10(19)16-11-8-5-4-7(12(13,14)15)6-9(8)17-18-11/h4-6H,2-3H2,1H3,(H2,16,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	195	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313708 (CHEMBL1086780 | N-(6-bromo-1H-indazol-3-yl)butyram...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(Br)ccc12 Show InChI InChI=1S/C11H12BrN3O/c1-2-3-10(16)13-11-8-5-4-7(12)6-9(8)14-15-11/h4-6H,2-3H2,1H3,(H2,13,14,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	198	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50114058 (CHEMBL3605528) Show SMILES CCn1c(nc2cnccc12)C(C)NS(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C16H17ClN4O2S/c1-3-21-15-8-9-18-10-14(15)19-16(21)11(2)20-24(22,23)13-6-4-12(17)5-7-13/h4-11,20H,3H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Microtubule-associated protein tau (Rattus norvegicus)	BDBM50313696 (CHEMBL1086427 | N-(6-chloro-7-fluoro-5-phenyl-1H-i...) Show SMILES CCCC(=O)Nc1n[nH]c2c(F)c(Cl)c(cc12)-c1ccccc1 Show InChI InChI=1S/C17H15ClFN3O/c1-2-6-13(23)20-17-12-9-11(10-7-4-3-5-8-10)14(18)15(19)16(12)21-22-17/h3-5,7-9H,2,6H2,1H3,(H2,20,21,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of Tau phosphorylation in rat cerebral cortex after 120 mins by chemiluminescence assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313709 (CHEMBL1086781 | N-(6-(furan-3-yl)-1H-indazol-3-yl)...) Show SMILES CCCC(=O)Nc1n[nH]c2cc(ccc12)-c1ccoc1 Show InChI InChI=1S/C15H15N3O2/c1-2-3-14(19)16-15-12-5-4-10(8-13(12)17-18-15)11-6-7-20-9-11/h4-9H,2-3H2,1H3,(H2,16,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-aventis Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay				Bioorg Med Chem Lett 20: 1985-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.114 BindingDB Entry DOI: 10.7270/Q2QN66XJ
					More data for this Ligand-Target Pair

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