Compile Data Set for Download or QSAR

Found 517 hits with Last Name = 'bonafoux' and Initial = 'd'   

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
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50255960 (4-(6-methylpyridin-2-yl)-5-(quinoxalin-6-yl)thiazo...) Show SMILES Cc1cccc(n1)-c1nc(N)sc1-c1ccc2nccnc2c1 Show InChI InChI=1S/C17H13N5S/c1-10-3-2-4-13(21-10)15-16(23-17(18)22-15)11-5-6-12-14(9-11)20-8-7-19-12/h2-9H,1H3,(H2,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbot Laboratories Curated by ChEMBL					Assay Description Binding affinity to human TGFBR1				Bioorg Med Chem Lett 19: 912-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.119 BindingDB Entry DOI: 10.7270/Q2FX799C
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50255959 (4-(5-fluoro-6-methylpyridin-2-yl)-5-(quinoxalin-6-...) Show SMILES Cc1nc(ccc1F)-c1nc(N)[nH]c1-c1ccc2nccnc2c1 Show InChI InChI=1S/C17H13FN6/c1-9-11(18)3-5-13(22-9)16-15(23-17(19)24-16)10-2-4-12-14(8-10)21-7-6-20-12/h2-8H,1H3,(H3,19,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbot Laboratories Curated by ChEMBL					Assay Description Binding affinity to human TGFBR1				Bioorg Med Chem Lett 19: 912-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.119 BindingDB Entry DOI: 10.7270/Q2FX799C
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50255228 (CHEMBL517068 | N-(5-([1,2,4]triazolo[1,5-a]pyridin...) Show SMILES CC(=O)Nc1nc(c([nH]1)-c1ccc2ncnn2c1)-c1ccc(F)c(C)n1 Show InChI InChI=1S/C17H14FN7O/c1-9-12(18)4-5-13(21-9)16-15(23-17(24-16)22-10(2)26)11-3-6-14-19-8-20-25(14)7-11/h3-8H,1-2H3,(H2,22,23,24,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.07	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbot Laboratories Curated by ChEMBL					Assay Description Binding affinity to human TGFBR1				Bioorg Med Chem Lett 19: 912-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.119 BindingDB Entry DOI: 10.7270/Q2FX799C
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50255227 (CHEMBL450161 | N-(5-([1,2,4]triazolo[1,5-a]pyridin...) Show SMILES CC(=O)Nc1nc(c([nH]1)-c1ccc2ncnn2c1)-c1cccc(C)n1 Show InChI InChI=1S/C17H15N7O/c1-10-4-3-5-13(20-10)16-15(22-17(23-16)21-11(2)25)12-6-7-14-18-9-19-24(14)8-12/h3-9H,1-2H3,(H2,21,22,23,25)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.95	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbot Laboratories Curated by ChEMBL					Assay Description Binding affinity to human TGFBR1				Bioorg Med Chem Lett 19: 912-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.119 BindingDB Entry DOI: 10.7270/Q2FX799C
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50255958 (6-(4-(5-fluoro-6-methylpyridin-2-yl)-2-(4-(methyls...) Show SMILES Cc1nc(ccc1F)-c1nc([nH]c1-c1ccc2ncnn2c1)N1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C20H21FN8O2S/c1-13-15(21)4-5-16(24-13)19-18(14-3-6-17-22-12-23-29(17)11-14)25-20(26-19)27-7-9-28(10-8-27)32(2,30)31/h3-6,11-12H,7-10H2,1-2H3,(H,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbot Laboratories Curated by ChEMBL					Assay Description Binding affinity to human TGFBR1				Bioorg Med Chem Lett 19: 912-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.119 BindingDB Entry DOI: 10.7270/Q2FX799C
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50255179 (CHEMBL519939 | N-(4-(5-fluoro-6-methylpyridin-2-yl...) Show SMILES CC(=O)Nc1nc(c([nH]1)-c1ccc2nccnc2c1)-c1ccc(F)c(C)n1 Show InChI InChI=1S/C19H15FN6O/c1-10-13(20)4-6-15(23-10)18-17(25-19(26-18)24-11(2)27)12-3-5-14-16(9-12)22-8-7-21-14/h3-9H,1-2H3,(H2,24,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	7.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbot Laboratories Curated by ChEMBL					Assay Description Binding affinity to human TGFBR1				Bioorg Med Chem Lett 19: 912-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.119 BindingDB Entry DOI: 10.7270/Q2FX799C
					More data for this Ligand-Target Pair				3D Structure (crystal)
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50255231 (CHEMBL479262 | N-(4-(5-fluoro-6-methylpyridin-2-yl...) Show SMILES COCC(=O)Nc1nc(c([nH]1)-c1ccc2nccnc2c1)-c1ccc(F)c(C)n1 Show InChI InChI=1S/C20H17FN6O2/c1-11-13(21)4-6-15(24-11)19-18(26-20(27-19)25-17(28)10-29-2)12-3-5-14-16(9-12)23-8-7-22-14/h3-9H,10H2,1-2H3,(H2,25,26,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbot Laboratories Curated by ChEMBL					Assay Description Binding affinity to human TGFBR1				Bioorg Med Chem Lett 19: 912-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.119 BindingDB Entry DOI: 10.7270/Q2FX799C
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50255230 (CHEMBL521441 | N-(4-(5-fluoro-6-methylpyridin-2-yl...) Show SMILES CCC(=O)Nc1nc(c([nH]1)-c1ccc2nccnc2c1)-c1ccc(F)c(C)n1 Show InChI InChI=1S/C20H17FN6O/c1-3-17(28)25-20-26-18(12-4-6-14-16(10-12)23-9-8-22-14)19(27-20)15-7-5-13(21)11(2)24-15/h4-10H,3H2,1-2H3,(H2,25,26,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbot Laboratories Curated by ChEMBL					Assay Description Binding affinity to human TGFBR1				Bioorg Med Chem Lett 19: 912-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.119 BindingDB Entry DOI: 10.7270/Q2FX799C
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50255908 (4-(5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(5-flu...) Show SMILES Cc1nc(ccc1F)-c1nc([nH]c1-c1ccc2ncnn2c1)N1CCOCC1 Show InChI InChI=1S/C19H18FN7O/c1-12-14(20)3-4-15(23-12)18-17(13-2-5-16-21-11-22-27(16)10-13)24-19(25-18)26-6-8-28-9-7-26/h2-5,10-11H,6-9H2,1H3,(H,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbot Laboratories Curated by ChEMBL					Assay Description Binding affinity to human TGFBR1				Bioorg Med Chem Lett 19: 912-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.119 BindingDB Entry DOI: 10.7270/Q2FX799C
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50255957 (1-(4-(5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(5-...) Show SMILES CC(=O)N1CCN(CC1)c1nc(c([nH]1)-c1ccc2ncnn2c1)-c1ccc(F)c(C)n1 Show InChI InChI=1S/C21H21FN8O/c1-13-16(22)4-5-17(25-13)20-19(15-3-6-18-23-12-24-30(18)11-15)26-21(27-20)29-9-7-28(8-10-29)14(2)31/h3-6,11-12H,7-10H2,1-2H3,(H,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbot Laboratories Curated by ChEMBL					Assay Description Binding affinity to human TGFBR1				Bioorg Med Chem Lett 19: 912-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.119 BindingDB Entry DOI: 10.7270/Q2FX799C
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50255909 (6-(4-(5-fluoro-6-methylpyridin-2-yl)-2-(4-methylpi...) Show SMILES CN1CCN(CC1)c1nc(c([nH]1)-c1ccc2ncnn2c1)-c1ccc(F)c(C)n1 Show InChI InChI=1S/C20H21FN8/c1-13-15(21)4-5-16(24-13)19-18(14-3-6-17-22-12-23-29(17)11-14)25-20(26-19)28-9-7-27(2)8-10-28/h3-6,11-12H,7-10H2,1-2H3,(H,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	16.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbot Laboratories Curated by ChEMBL					Assay Description Binding affinity to human TGFBR1				Bioorg Med Chem Lett 19: 912-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.119 BindingDB Entry DOI: 10.7270/Q2FX799C
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50255906 (CHEMBL480731 | N-(4-(5-fluoro-6-methylpyridin-2-yl...) Show SMILES COCCC(=O)Nc1nc(c([nH]1)-c1ccc2nccnc2c1)-c1ccc(F)c(C)n1 Show InChI InChI=1S/C21H19FN6O2/c1-12-14(22)4-6-16(25-12)20-19(27-21(28-20)26-18(29)7-10-30-2)13-3-5-15-17(11-13)24-9-8-23-15/h3-6,8-9,11H,7,10H2,1-2H3,(H2,26,27,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbot Laboratories Curated by ChEMBL					Assay Description Binding affinity to human TGFBR1				Bioorg Med Chem Lett 19: 912-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.119 BindingDB Entry DOI: 10.7270/Q2FX799C
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50255907 (6-(4-(5-fluoro-6-methylpyridin-2-yl)-2-(piperidin-...) Show SMILES Cc1nc(ccc1F)-c1nc([nH]c1-c1ccc2ncnn2c1)N1CCCCC1 Show InChI InChI=1S/C20H20FN7/c1-13-15(21)6-7-16(24-13)19-18(14-5-8-17-22-12-23-28(17)11-14)25-20(26-19)27-9-3-2-4-10-27/h5-8,11-12H,2-4,9-10H2,1H3,(H,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	53.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbot Laboratories Curated by ChEMBL					Assay Description Binding affinity to human TGFBR1				Bioorg Med Chem Lett 19: 912-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.119 BindingDB Entry DOI: 10.7270/Q2FX799C
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50255229 (CHEMBL482207 | N-(4-(5-fluoro-6-methylpyridin-2-yl...) Show SMILES CC(C)C(=O)Nc1nc(c([nH]1)-c1ccc2nccnc2c1)-c1ccc(F)c(C)n1 Show InChI InChI=1S/C21H19FN6O/c1-11(2)20(29)28-21-26-18(13-4-6-15-17(10-13)24-9-8-23-15)19(27-21)16-7-5-14(22)12(3)25-16/h4-11H,1-3H3,(H2,26,27,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbot Laboratories Curated by ChEMBL					Assay Description Binding affinity to human TGFBR1				Bioorg Med Chem Lett 19: 912-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.119 BindingDB Entry DOI: 10.7270/Q2FX799C
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50338159 (2-(6-(2-chloro-4-(methylsulfonyl)benzyl)-5-methyl-...) Show SMILES Cc1c(CC(O)=O)c2ccsc2n1Cc1ccc(cc1Cl)S(C)(=O)=O Show InChI InChI=1S/C17H16ClNO4S2/c1-10-14(8-16(20)21)13-5-6-24-17(13)19(10)9-11-3-4-12(7-15(11)18)25(2,22)23/h3-7H,8-9H2,1-2H3,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt 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
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes				Bioorg Med Chem Lett 21: 1861-4 (2011) Article DOI: 10.1016/j.bmcl.2011.01.008 BindingDB Entry DOI: 10.7270/Q2BV7GXW
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308587 (8-[(5-Chloro-2-piperazin-1-ylisonicotinoyl)amino]-...) Show SMILES NC(=O)c1nn(c-2c1CCc1ccc(NC(=O)c3cc(ncc3Cl)N3CCNCC3)cc-21)-c1ccc(F)cc1 Show InChI InChI=1S/C28H25ClFN7O2/c29-23-15-33-24(36-11-9-32-10-12-36)14-22(23)28(39)34-18-5-1-16-2-8-20-25(27(31)38)35-37(26(20)21(16)13-18)19-6-3-17(30)4-7-19/h1,3-7,13-15,32H,2,8-12H2,(H2,31,38)(H,34,39)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308599 (8-({5-Chloro-2-[[2-(dimethylamino)ethyl]-(methyl)a...) Show SMILES CN(C)CCN(C)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C29H29ClFN7O2/c1-36(2)12-13-37(3)25-15-23(24(30)16-33-25)29(40)34-19-8-4-17-5-11-21-26(28(32)39)35-38(27(21)22(17)14-19)20-9-6-18(31)7-10-20/h4,6-10,14-16H,5,11-13H2,1-3H3,(H2,32,39)(H,34,40)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50338157 (2-(6-(4-(N-cyclohexyl-N-methylsulfamoyl)benzyl)-5-...) Show SMILES CN(C1CCCCC1)S(=O)(=O)c1ccc(Cn2c(C)c(CC(O)=O)c3ccsc23)cc1 Show InChI InChI=1S/C23H28N2O4S2/c1-16-21(14-22(26)27)20-12-13-30-23(20)25(16)15-17-8-10-19(11-9-17)31(28,29)24(2)18-6-4-3-5-7-18/h8-13,18H,3-7,14-15H2,1-2H3,(H,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes				Bioorg Med Chem Lett 21: 1861-4 (2011) Article DOI: 10.1016/j.bmcl.2011.01.008 BindingDB Entry DOI: 10.7270/Q2BV7GXW
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308585 (8-{[5-Chloro-2-(4-methylpiperazin-1-yl)isonicotino...) Show SMILES CN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C29H27ClFN7O2/c1-36-10-12-37(13-11-36)25-15-23(24(30)16-33-25)29(40)34-19-6-2-17-3-9-21-26(28(32)39)35-38(27(21)22(17)14-19)20-7-4-18(31)5-8-20/h2,4-8,14-16H,3,9-13H2,1H3,(H2,32,39)(H,34,40)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308598 (8-{[5-Chloro-2-(1,4-diazepan-1-yl)isonicotinoyl]am...) Show SMILES NC(=O)c1nn(c-2c1CCc1ccc(NC(=O)c3cc(ncc3Cl)N3CCCNCC3)cc-21)-c1ccc(F)cc1 Show InChI InChI=1S/C29H27ClFN7O2/c30-24-16-34-25(37-12-1-10-33-11-13-37)15-23(24)29(40)35-19-6-2-17-3-9-21-26(28(32)39)36-38(27(21)22(17)14-19)20-7-4-18(31)5-8-20/h2,4-8,14-16,33H,1,3,9-13H2,(H2,32,39)(H,35,40)	PDB 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
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308597 (8-{[5-Chloro-2-(4-methyl-1,4-diazepan-1-yl)isonico...) Show SMILES CN1CCCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C30H29ClFN7O2/c1-37-11-2-12-38(14-13-37)26-16-24(25(31)17-34-26)30(41)35-20-7-3-18-4-10-22-27(29(33)40)36-39(28(22)23(18)15-20)21-8-5-19(32)6-9-21/h3,5-9,15-17H,2,4,10-14H2,1H3,(H2,33,40)(H,35,41)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308584 (1-(1,3-Benzodioxol-5-yl)-8-{[5-chloro-2-(4-methylp...) Show SMILES CN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc3OCOc3c2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C30H28ClN7O4/c1-36-8-10-37(11-9-36)26-14-22(23(31)15-33-26)30(40)34-18-4-2-17-3-6-20-27(29(32)39)35-38(28(20)21(17)12-18)19-5-7-24-25(13-19)42-16-41-24/h2,4-5,7,12-15H,3,6,8-11,16H2,1H3,(H2,32,39)(H,34,40)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50255959 (4-(5-fluoro-6-methylpyridin-2-yl)-5-(quinoxalin-6-...) Show SMILES Cc1nc(ccc1F)-c1nc(N)[nH]c1-c1ccc2nccnc2c1 Show InChI InChI=1S/C17H13FN6/c1-9-11(18)3-5-13(22-9)16-15(23-17(19)24-16)10-2-4-12-14(8-10)21-7-6-20-12/h2-8H,1H3,(H3,19,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	33.5	n/a	n/a	n/a	n/a	n/a	n/a
Abbot Laboratories Curated by ChEMBL					Assay Description Inhibition of TGFBR1 (unknown origin) transfected in human HepG2 cells after 24 hrs by plasminogen activator inhibitor-luciferase reporter gene assay				Bioorg Med Chem Lett 19: 912-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.119 BindingDB Entry DOI: 10.7270/Q2FX799C
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308569 (1-(benzo[d][1,3]dioxol-5-yl)-8-(2-chloronicotinami...) Show SMILES NC(=O)c1nn(c-2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc-21)-c1ccc2OCOc2c1 Show InChI InChI=1S/C25H18ClN5O4/c26-23-17(2-1-9-28-23)25(33)29-14-5-3-13-4-7-16-21(24(27)32)30-31(22(16)18(13)10-14)15-6-8-19-20(11-15)35-12-34-19/h1-3,5-6,8-11H,4,7,12H2,(H2,27,32)(H,29,33)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308586 (1-(1,3-Benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-...) Show SMILES NC(=O)c1nn(c-2c1CCc1ccc(NC(=O)c3cc(ncc3Cl)N3CCNCC3)cc-21)-c1ccc2OCOc2c1 Show InChI InChI=1S/C29H26ClN7O4/c30-22-14-33-25(36-9-7-32-8-10-36)13-21(22)29(39)34-17-3-1-16-2-5-19-26(28(31)38)35-37(27(19)20(16)11-17)18-4-6-23-24(12-18)41-15-40-23/h1,3-4,6,11-14,32H,2,5,7-10,15H2,(H2,31,38)(H,34,39)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308595 (8-({5-Chloro-2-[(3S)-3,4-dimethylpiperazin-1-yl]is...) Show SMILES C[C@H]1CN(CCN1C)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 |r| Show InChI InChI=1S/C30H29ClFN7O2/c1-17-16-38(12-11-37(17)2)26-14-24(25(31)15-34-26)30(41)35-20-7-3-18-4-10-22-27(29(33)40)36-39(28(22)23(18)13-20)21-8-5-19(32)6-9-21/h3,5-9,13-15,17H,4,10-12,16H2,1-2H3,(H2,33,40)(H,35,41)/t17-/m0/s1	PDB 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	45	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308592 (8-({5-Chloro-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl...) Show SMILES CC1CN(CC(C)N1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C30H29ClFN7O2/c1-16-14-38(15-17(2)35-16)26-12-24(25(31)13-34-26)30(41)36-20-7-3-18-4-10-22-27(29(33)40)37-39(28(22)23(18)11-20)21-8-5-19(32)6-9-21/h3,5-9,11-13,16-17,35H,4,10,14-15H2,1-2H3,(H2,33,40)(H,36,41)	PDB 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	46	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308574 (8-(2-chloronicotinamido)-1-(4-fluorophenyl)-4,5-di...) Show SMILES NC(=O)c1nn(c-2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc-21)-c1ccc(F)cc1 Show InChI InChI=1S/C24H17ClFN5O2/c25-22-18(2-1-11-28-22)24(33)29-15-7-3-13-4-10-17-20(23(27)32)30-31(21(17)19(13)12-15)16-8-5-14(26)6-9-16/h1-3,5-9,11-12H,4,10H2,(H2,27,32)(H,29,33)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308593 (8-({5-Chloro-2-[(3R)-3,4-dimethylpiperazin-1-yl]is...) Show SMILES C[C@@H]1CN(CCN1C)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 |r| Show InChI InChI=1S/C30H29ClFN7O2/c1-17-16-38(12-11-37(17)2)26-14-24(25(31)15-34-26)30(41)35-20-7-3-18-4-10-22-27(29(33)40)36-39(28(22)23(18)13-20)21-8-5-19(32)6-9-21/h3,5-9,13-15,17H,4,10-12,16H2,1-2H3,(H2,33,40)(H,35,41)/t17-/m1/s1	PDB 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	48	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50338158 (2-(5-methyl-6-(4-(methylsulfonyl)benzyl)-6H-thieno...) Show SMILES Cc1c(CC(O)=O)c2ccsc2n1Cc1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C17H17NO4S2/c1-11-15(9-16(19)20)14-7-8-23-17(14)18(11)10-12-3-5-13(6-4-12)24(2,21)22/h3-8H,9-10H2,1-2H3,(H,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes				Bioorg Med Chem Lett 21: 1861-4 (2011) Article DOI: 10.1016/j.bmcl.2011.01.008 BindingDB Entry DOI: 10.7270/Q2BV7GXW
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308596 (8-({5-Chloro-2-[(3S)-3-methylpiperazin-1-yl]-isoni...) Show SMILES C[C@H]1CN(CCN1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 |r| Show InChI InChI=1S/C29H27ClFN7O2/c1-16-15-37(11-10-33-16)25-13-23(24(30)14-34-25)29(40)35-19-6-2-17-3-9-21-26(28(32)39)36-38(27(21)22(17)12-19)20-7-4-18(31)5-8-20/h2,4-8,12-14,16,33H,3,9-11,15H2,1H3,(H2,32,39)(H,35,40)/t16-/m0/s1	PDB 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	51	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308588 (8-{[5-Chloro-2-(4-ethylpiperazin-1-yl)isonicotinoy...) Show SMILES CCN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc3OCOc3c2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C31H30ClN7O4/c1-2-37-9-11-38(12-10-37)27-15-23(24(32)16-34-27)31(41)35-19-5-3-18-4-7-21-28(30(33)40)36-39(29(21)22(18)13-19)20-6-8-25-26(14-20)43-17-42-25/h3,5-6,8,13-16H,2,4,7,9-12,17H2,1H3,(H2,33,40)(H,35,41)	PDB 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	52	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308594 (8-({5-Chloro-2-[(3R)-3-methylpiperazin-1-yl]isonic...) Show SMILES C[C@@H]1CN(CCN1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 |r| Show InChI InChI=1S/C29H27ClFN7O2/c1-16-15-37(11-10-33-16)25-13-23(24(30)14-34-25)29(40)35-19-6-2-17-3-9-21-26(28(32)39)36-38(27(21)22(17)12-19)20-7-4-18(31)5-8-20/h2,4-8,12-14,16,33H,3,9-11,15H2,1H3,(H2,32,39)(H,35,40)/t16-/m1/s1	PDB 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	54	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308590 (8-({5-Chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]i...) Show SMILES COCCN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C31H31ClFN7O3/c1-43-15-14-38-10-12-39(13-11-38)27-17-25(26(32)18-35-27)31(42)36-21-6-2-19-3-9-23-28(30(34)41)37-40(29(23)24(19)16-21)22-7-4-20(33)5-8-22/h2,4-8,16-18H,3,9-15H2,1H3,(H2,34,41)(H,36,42)	PDB 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	59	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50338156 (2-(5-methyl-6-(4-(morpholinosulfonyl)benzyl)-6H-th...) Show SMILES Cc1c(CC(O)=O)c2ccsc2n1Cc1ccc(cc1)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C20H22N2O5S2/c1-14-18(12-19(23)24)17-6-11-28-20(17)22(14)13-15-2-4-16(5-3-15)29(25,26)21-7-9-27-10-8-21/h2-6,11H,7-10,12-13H2,1H3,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt 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
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes				Bioorg Med Chem Lett 21: 1861-4 (2011) Article DOI: 10.1016/j.bmcl.2011.01.008 BindingDB Entry DOI: 10.7270/Q2BV7GXW
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308600 (8-[(5-Chloro-2-{[2-(dimethylamino)ethyl]amino}-iso...) Show SMILES CN(C)CCNc1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C28H27ClFN7O2/c1-36(2)12-11-32-24-14-22(23(29)15-33-24)28(39)34-18-7-3-16-4-10-20-25(27(31)38)35-37(26(20)21(16)13-18)19-8-5-17(30)6-9-19/h3,5-9,13-15H,4,10-12H2,1-2H3,(H2,31,38)(H,32,33)(H,34,39)	PDB 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
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50338152 (2-(5-methyl-6-(4-(methylsulfonyl)phenylsulfonyl)-6...) Show SMILES Cc1c(CC(O)=O)c2ccsc2n1S(=O)(=O)c1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C16H15NO6S3/c1-10-14(9-15(18)19)13-7-8-24-16(13)17(10)26(22,23)12-5-3-11(4-6-12)25(2,20)21/h3-8H,9H2,1-2H3,(H,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes				Bioorg Med Chem Lett 21: 1861-4 (2011) Article DOI: 10.1016/j.bmcl.2011.01.008 BindingDB Entry DOI: 10.7270/Q2BV7GXW
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308601 (1-(1,3-Benzodioxol-5-yl)-8-[(5-chloro-2-morpholin-...) Show SMILES NC(=O)c1nn(c-2c1CCc1ccc(NC(=O)c3cc(ncc3Cl)N3CCOCC3)cc-21)-c1ccc2OCOc2c1 Show InChI InChI=1S/C29H25ClN6O5/c30-22-14-32-25(35-7-9-39-10-8-35)13-21(22)29(38)33-17-3-1-16-2-5-19-26(28(31)37)34-36(27(19)20(16)11-17)18-4-6-23-24(12-18)41-15-40-23/h1,3-4,6,11-14H,2,5,7-10,15H2,(H2,31,37)(H,33,38)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308591 (8-({5-Chloro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1...) Show SMILES CC1CN(CC(C)N1C)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C31H31ClFN7O2/c1-17-15-39(16-18(2)38(17)3)27-13-25(26(32)14-35-27)31(42)36-21-8-4-19-5-11-23-28(30(34)41)37-40(29(23)24(19)12-21)22-9-6-20(33)7-10-22/h4,6-10,12-14,17-18H,5,11,15-16H2,1-3H3,(H2,34,41)(H,36,42)	PDB 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
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK [393-659] (Homo sapiens (Human))	BDBM287470 (US9567339, Example K.1.1) Show SMILES Cc1c(cccc1-n1cnc2ccccc2c1=O)-c1ccc(C(N)=O)c2[nH]c(cc12)-c1cnn(C[C@H](O)CO)c1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	6.5	25
AbbVie Inc. US Patent					Assay Description The in-house BTK corresponds to recombinant human catalytic domain (aa 393-659), which was expressed in SF9 cells with an N-terminal his tag and puri...				US Patent US9567339 (2017) BindingDB Entry DOI: 10.7270/Q2P2715T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK [393-659] (Homo sapiens (Human))	BDBM287471 (US9567339, Example M.1.1) Show SMILES Cn1cc(cn1)-c1cc2c(ccc(C(N)=O)c2[nH]1)-c1cccc(c1CO)-n1cnc2ccc(F)cc2c1=O Show InChI InChI=1S/C28H21FN6O3/c1-34-12-15(11-32-34)24-10-20-18(6-7-19(27(30)37)26(20)33-24)17-3-2-4-25(22(17)13-36)35-14-31-23-8-5-16(29)9-21(23)28(35)38/h2-12,14,33,36H,13H2,1H3,(H2,30,37)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	6.5	25
AbbVie Inc. US Patent					Assay Description The in-house BTK corresponds to recombinant human catalytic domain (aa 393-659), which was expressed in SF9 cells with an N-terminal his tag and puri...				US Patent US9567339 (2017) BindingDB Entry DOI: 10.7270/Q2P2715T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK [393-659] (Homo sapiens (Human))	BDBM287472 (US9567339, Example M.1.2) Show SMILES Cc1c(cccc1-n1cnc2ccccc2c1=O)-c1ccc(C(N)=O)c2[nH]c(cc12)-c1cnn(CCO)c1 Show InChI InChI=1S/C29H24N6O3/c1-17-19(6-4-8-26(17)35-16-31-24-7-3-2-5-21(24)29(35)38)20-9-10-22(28(30)37)27-23(20)13-25(33-27)18-14-32-34(15-18)11-12-36/h2-10,13-16,33,36H,11-12H2,1H3,(H2,30,37)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	6.5	25
AbbVie Inc. US Patent					Assay Description The in-house BTK corresponds to recombinant human catalytic domain (aa 393-659), which was expressed in SF9 cells with an N-terminal his tag and puri...				US Patent US9567339 (2017) BindingDB Entry DOI: 10.7270/Q2P2715T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK [393-659] (Homo sapiens (Human))	BDBM287475 (US9567339, Example O.1.3*) Show SMILES CS(=O)(=O)N1CCC(=CC1)c1cc2c(ccc(C(N)=O)c2[nH]1)N1CCC[C@H](C1)N1CCn2ccnc2C1=O |r,c:7| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	6.5	25
AbbVie Inc. US Patent					Assay Description The in-house BTK corresponds to recombinant human catalytic domain (aa 393-659), which was expressed in SF9 cells with an N-terminal his tag and puri...				US Patent US9567339 (2017) BindingDB Entry DOI: 10.7270/Q2P2715T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK [393-659] (Homo sapiens (Human))	BDBM287476 (US9567339, Example O.1.4*) Show SMILES CS(=O)(=O)N1CCC(=CC1)c1cc2c(ccc(C(N)=O)c2[nH]1)N1CCC[C@H](C1)n1ccn2ccnc2c1=O |r,c:7| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	6.5	25
AbbVie Inc. US Patent					Assay Description The in-house BTK corresponds to recombinant human catalytic domain (aa 393-659), which was expressed in SF9 cells with an N-terminal his tag and puri...				US Patent US9567339 (2017) BindingDB Entry DOI: 10.7270/Q2P2715T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK [393-659] (Homo sapiens (Human))	BDBM287477 (US9567339, Example O.1.5*) Show SMILES Cc1nc(co1)C(=O)NC1CCCN(C1)c1ccc(C(N)=O)c2[nH]c(cc12)C1=CCN(CC1)S(C)(=O)=O |t:31| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	6.5	25
AbbVie Inc. US Patent					Assay Description The in-house BTK corresponds to recombinant human catalytic domain (aa 393-659), which was expressed in SF9 cells with an N-terminal his tag and puri...				US Patent US9567339 (2017) BindingDB Entry DOI: 10.7270/Q2P2715T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK [393-659] (Homo sapiens (Human))	BDBM287489 (US9567339, Example O.1.19*) Show SMILES Cn1cc(cn1)-c1cc2c(ccc(C(N)=O)c2[nH]1)N1CCC[C@H](C1)NC(=O)c1ccc(cc1)C(C)(C)C |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	6.5	25
AbbVie Inc. US Patent					Assay Description The in-house BTK corresponds to recombinant human catalytic domain (aa 393-659), which was expressed in SF9 cells with an N-terminal his tag and puri...				US Patent US9567339 (2017) BindingDB Entry DOI: 10.7270/Q2P2715T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK [393-659] (Homo sapiens (Human))	BDBM287495 (US9567339, Example O.1.25*) Show SMILES Cn1cc(cn1)-c1cc2c(ccc(C(N)=O)c2[nH]1)N1CCC[C@H](C1)NC(=O)c1ccc(cc1)C1CC1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	6.5	25
AbbVie Inc. US Patent					Assay Description The in-house BTK corresponds to recombinant human catalytic domain (aa 393-659), which was expressed in SF9 cells with an N-terminal his tag and puri...				US Patent US9567339 (2017) BindingDB Entry DOI: 10.7270/Q2P2715T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK [393-659] (Homo sapiens (Human))	BDBM287496 (US9567339, Example O.1.26) Show SMILES CC(C)(C)c1ccc(cc1)C(=O)N[C@@H]1CCCN(C1)c1ccc(C(N)=O)c2[nH]c(cc12)-c1cccnc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	6.5	25
AbbVie Inc. US Patent					Assay Description The in-house BTK corresponds to recombinant human catalytic domain (aa 393-659), which was expressed in SF9 cells with an N-terminal his tag and puri...				US Patent US9567339 (2017) BindingDB Entry DOI: 10.7270/Q2P2715T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK [393-659] (Homo sapiens (Human))	BDBM287500 (US9567339, Example U.1.2) Show SMILES Cc1ccc(cc1)-c1cc2c(ccc(C(N)=O)c2[nH]1)-c1nccs1 Show InChI InChI=1S/C19H15N3OS/c1-11-2-4-12(5-3-11)16-10-15-13(19-21-8-9-24-19)6-7-14(18(20)23)17(15)22-16/h2-10,22H,1H3,(H2,20,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	6.5	25
AbbVie Inc. US Patent					Assay Description The in-house BTK corresponds to recombinant human catalytic domain (aa 393-659), which was expressed in SF9 cells with an N-terminal his tag and puri...				US Patent US9567339 (2017) BindingDB Entry DOI: 10.7270/Q2P2715T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK [393-659] (Homo sapiens (Human))	BDBM287503 (US9567339, Example 5.2) Show SMILES CN(C1CN(C1)C(=O)C=C)c1ccc(C(N)=O)c2[nH]c(cc12)[C@H]1CCOC1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	6.5	25
AbbVie Inc. US Patent					Assay Description The in-house BTK corresponds to recombinant human catalytic domain (aa 393-659), which was expressed in SF9 cells with an N-terminal his tag and puri...				US Patent US9567339 (2017) BindingDB Entry DOI: 10.7270/Q2P2715T
					More data for this Ligand-Target Pair

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