Compile Data Set for Download or QSAR

Found 840 hits with Last Name = 'sang' and Initial = 'b'   

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
Protein kinase C theta type (Homo sapiens (Human))	BDBM50166588 (CHEMBL3798011) Show SMILES C[C@@H](N1c2cc(ccc2C(=O)NC1(C)C)-n1c2cccnc2[nH]c1=O)c1ccccc1 |r| Show InChI InChI=1S/C24H23N5O2/c1-15(16-8-5-4-6-9-16)29-20-14-17(11-12-18(20)22(30)27-24(29,2)3)28-19-10-7-13-25-21(19)26-23(28)31/h4-15H,1-3H3,(H,27,30)(H,25,26,31)/t15-/m1/s1	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	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measu...				Bioorg Med Chem 24: 2466-75 (2016) Article DOI: 10.1016/j.bmc.2016.04.008 BindingDB Entry DOI: 10.7270/Q27W6F29
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50166601 (CHEMBL3798679) Show SMILES CC1(C)NC(=O)c2ccc(cc2N1Cc1ccccc1)-n1c2cccnc2[nH]c1=O Show InChI InChI=1S/C23H21N5O2/c1-23(2)26-21(29)17-11-10-16(28-18-9-6-12-24-20(18)25-22(28)30)13-19(17)27(23)14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,26,29)(H,24,25,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.460	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measu...				Bioorg Med Chem 24: 2466-75 (2016) Article DOI: 10.1016/j.bmc.2016.04.008 BindingDB Entry DOI: 10.7270/Q27W6F29
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-adrenergic receptor kinase 2 (Homo sapiens (Human))	BDBM50257340 (CHEMBL4072828) Show SMILES FC(F)(F)c1ccccc1CNC(=O)c1cccc(NCc2nnc3-c4ccncc4OCCn23)c1 Show InChI InChI=1S/C25H21F3N6O2/c26-25(27,28)20-7-2-1-4-17(20)13-31-24(35)16-5-3-6-18(12-16)30-15-22-32-33-23-19-8-9-29-14-21(19)36-11-10-34(22)23/h1-9,12,14,30H,10-11,13,15H2,(H,31,35)	PDB NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.650	n/a	n/a	n/a	n/a	n/a	n/a
Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length GST-tagged GRK3 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins fo...				J Med Chem 60: 6942-6990 (2017) Article DOI: 10.1021/acs.jmedchem.7b00443 BindingDB Entry DOI: 10.7270/Q280552Z
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5446 (CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...) Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	7.5	n/a
Takeda					Assay Description The EGFR, HER2 and HER4 kinase assay were performed using radiolabeled [gamma-32P] ATP from GE Healthcare.				J Biol Chem 286: 18756-65 (2011) Article DOI: 10.1074/jbc.M110.206193 BindingDB Entry DOI: 10.7270/Q27W69TH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50401285 (CHEMBL2204532) Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1 Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)	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	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of VEGFR2 in HUVEC assessed as reduction of VGF-stimulated cell proliferation after 5 days				Bioorg Med Chem 20: 5600-15 (2012) Article DOI: 10.1016/j.bmc.2012.07.032 BindingDB Entry DOI: 10.7270/Q2765GH8
					More data for this Ligand-Target Pair
Beta-adrenergic receptor kinase 1 (Homo sapiens (Human))	BDBM50173313 (CHEMBL1738878) Show SMILES CCCn1c(CNc2cccc(c2)C(=O)NCc2c(F)cccc2F)nnc1-c1ccncn1 Show InChI InChI=1S/C24H23F2N7O/c1-2-11-33-22(31-32-23(33)21-9-10-27-15-30-21)14-28-17-6-3-5-16(12-17)24(34)29-13-18-19(25)7-4-8-20(18)26/h3-10,12,15,28H,2,11,13-14H2,1H3,(H,29,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan. Curated by ChEMBL					Assay Description Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isopr...				J Med Chem 60: 6942-6990 (2017) Article DOI: 10.1021/acs.jmedchem.7b00443 BindingDB Entry DOI: 10.7270/Q280552Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 11/12/13/14 (Homo sapiens (Human))	BDBM50460012 (CHEMBL4227523) Show SMILES Cc1ccc(cn1)C(=O)Nc1cc(ccn1)-c1c(nc2cccnn12)-c1ccc(F)c(C)c1 Show InChI InChI=1S/C25H19FN6O/c1-15-12-17(7-8-20(15)26)23-24(32-22(31-23)4-3-10-29-32)18-9-11-27-21(13-18)30-25(33)19-6-5-16(2)28-14-19/h3-14H,1-2H3,(H,27,30,33)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of MAPK p38 in human THP1 cells assessed as reduction in LPS-induced TNFalpha production preincubated for 60 mins followed by LPS addition...				Bioorg Med Chem 26: 647-660 (2018) Article DOI: 10.1016/j.bmc.2017.12.031 BindingDB Entry DOI: 10.7270/Q2XP77K2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50458200 (CHEMBL3314031) Show SMILES CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc12 Show InChI InChI=1S/C27H25ClN4O2/c1-3-32-24-7-5-4-6-21(24)22-14-19(10-11-25(22)32)30-26(33)12-17(2)13-27(34)31-20-9-8-18(16-29)23(28)15-20/h4-11,14-15,17H,3,12-13H2,1-2H3,(H,30,33)(H,31,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)...				Bioorg Med Chem 26: 721-736 (2018) Article DOI: 10.1016/j.bmc.2017.12.039 BindingDB Entry DOI: 10.7270/Q2542R7J
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50458200 (CHEMBL3314031) Show SMILES CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc12 Show InChI InChI=1S/C27H25ClN4O2/c1-3-32-24-7-5-4-6-21(24)22-14-19(10-11-25(22)32)30-26(33)12-17(2)13-27(34)31-20-9-8-18(16-29)23(28)15-20/h4-11,14-15,17H,3,12-13H2,1-2H3,(H,30,33)(H,31,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)...				Bioorg Med Chem 26: 721-736 (2018) Article DOI: 10.1016/j.bmc.2017.12.039 BindingDB Entry DOI: 10.7270/Q2542R7J
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50458200 (CHEMBL3314031) Show SMILES CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc12 Show InChI InChI=1S/C27H25ClN4O2/c1-3-32-24-7-5-4-6-21(24)22-14-19(10-11-25(22)32)30-26(33)12-17(2)13-27(34)31-20-9-8-18(16-29)23(28)15-20/h4-11,14-15,17H,3,12-13H2,1-2H3,(H,30,33)(H,31,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)...				Bioorg Med Chem 26: 721-736 (2018) Article DOI: 10.1016/j.bmc.2017.12.039 BindingDB Entry DOI: 10.7270/Q2542R7J
					More data for this Ligand-Target Pair
Beta-adrenergic receptor kinase 1 (Homo sapiens (Human))	BDBM50257447 (CHEMBL4073882) Show SMILES Fc1cccc(F)c1CNC(=O)c1cccc(NCc2nnc3-c4ccncc4OCCn23)c1 Show InChI InChI=1S/C24H20F2N6O2/c25-19-5-2-6-20(26)18(19)12-29-24(33)15-3-1-4-16(11-15)28-14-22-30-31-23-17-7-8-27-13-21(17)34-10-9-32(22)23/h1-8,11,13,28H,9-10,12,14H2,(H,29,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubat...				J Med Chem 60: 6942-6990 (2017) Article DOI: 10.1021/acs.jmedchem.7b00443 BindingDB Entry DOI: 10.7270/Q280552Z
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM50460012 (CHEMBL4227523) Show SMILES Cc1ccc(cn1)C(=O)Nc1cc(ccn1)-c1c(nc2cccnn12)-c1ccc(F)c(C)c1 Show InChI InChI=1S/C25H19FN6O/c1-15-12-17(7-8-20(15)26)23-24(32-22(31-23)4-3-10-29-32)18-9-11-27-21(13-18)30-25(33)19-6-5-16(2)28-14-19/h3-14H,1-2H3,(H,27,30,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate prein...				Bioorg Med Chem 26: 647-660 (2018) Article DOI: 10.1016/j.bmc.2017.12.031 BindingDB Entry DOI: 10.7270/Q2XP77K2
					More data for this Ligand-Target Pair
Beta-adrenergic receptor kinase 2 (Homo sapiens (Human))	BDBM50257328 (CHEMBL4082775) Show SMILES O=C(NCc1ccccc1)c1cccc(NCc2nc(n[nH]2)-c2ccncc2)c1 Show InChI InChI=1S/C22H20N6O/c29-22(25-14-16-5-2-1-3-6-16)18-7-4-8-19(13-18)24-15-20-26-21(28-27-20)17-9-11-23-12-10-17/h1-13,24H,14-15H2,(H,25,29)(H,26,27,28)	PDB NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length GST-tagged GRK3 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins fo...				J Med Chem 60: 6942-6990 (2017) Article DOI: 10.1021/acs.jmedchem.7b00443 BindingDB Entry DOI: 10.7270/Q280552Z
					More data for this Ligand-Target Pair
Beta-adrenergic receptor kinase 1 (Homo sapiens (Human))	BDBM50257340 (CHEMBL4072828) Show SMILES FC(F)(F)c1ccccc1CNC(=O)c1cccc(NCc2nnc3-c4ccncc4OCCn23)c1 Show InChI InChI=1S/C25H21F3N6O2/c26-25(27,28)20-7-2-1-4-17(20)13-31-24(35)16-5-3-6-18(12-16)30-15-22-32-33-23-19-8-9-29-14-21(19)36-11-10-34(22)23/h1-9,12,14,30H,10-11,13,15H2,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan. Curated by ChEMBL					Assay Description Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isopr...				J Med Chem 60: 6942-6990 (2017) Article DOI: 10.1021/acs.jmedchem.7b00443 BindingDB Entry DOI: 10.7270/Q280552Z
					More data for this Ligand-Target Pair
Beta-adrenergic receptor kinase 1 (Homo sapiens (Human))	BDBM50257343 (CHEMBL4086046) Show SMILES CCCn1c(CNc2cccc(c2)C(=O)NCc2ccccc2C(F)(F)F)nnc1-c1ccncn1 Show InChI InChI=1S/C25H24F3N7O/c1-2-12-35-22(33-34-23(35)21-10-11-29-16-32-21)15-30-19-8-5-7-17(13-19)24(36)31-14-18-6-3-4-9-20(18)25(26,27)28/h3-11,13,16,30H,2,12,14-15H2,1H3,(H,31,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan. Curated by ChEMBL					Assay Description Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isopr...				J Med Chem 60: 6942-6990 (2017) Article DOI: 10.1021/acs.jmedchem.7b00443 BindingDB Entry DOI: 10.7270/Q280552Z
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM50460026 (CHEMBL4229137) Show SMILES Cc1cc(ccc1F)-c1nc2cccnn2c1-c1ccnc(NC(=O)c2cccnc2)c1 Show InChI InChI=1S/C24H17FN6O/c1-15-12-16(6-7-19(15)25)22-23(31-21(30-22)5-3-10-28-31)17-8-11-27-20(13-17)29-24(32)18-4-2-9-26-14-18/h2-14H,1H3,(H,27,29,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate prein...				Bioorg Med Chem 26: 647-660 (2018) Article DOI: 10.1016/j.bmc.2017.12.031 BindingDB Entry DOI: 10.7270/Q2XP77K2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50460089 (CHEMBL4226373) Show SMILES CCn1c2ccc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)cc2c(=O)n(CC2CC2)c1=O Show InChI InChI=1S/C27H28ClN5O4/c1-3-32-23-9-8-19(12-21(23)26(36)33(27(32)37)15-17-4-5-17)30-24(34)10-16(2)11-25(35)31-20-7-6-18(14-29)22(28)13-20/h6-9,12-13,16-17H,3-5,10-11,15H2,1-2H3,(H,30,34)(H,31,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)...				Bioorg Med Chem 26: 721-736 (2018) Article DOI: 10.1016/j.bmc.2017.12.039 BindingDB Entry DOI: 10.7270/Q2542R7J
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM50460017 (CHEMBL4225133) Show SMILES Cc1cc(ccc1F)-c1nc2cccnn2c1-c1ccnc(NC(=O)c2ccc(C)[n+]([O-])c2)c1 Show InChI InChI=1S/C25H19FN6O2/c1-15-12-17(7-8-20(15)26)23-24(32-22(30-23)4-3-10-28-32)18-9-11-27-21(13-18)29-25(33)19-6-5-16(2)31(34)14-19/h3-14H,1-2H3,(H,27,29,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate prein...				Bioorg Med Chem 26: 647-660 (2018) Article DOI: 10.1016/j.bmc.2017.12.031 BindingDB Entry DOI: 10.7270/Q2XP77K2
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5445 (CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...) Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	n/a
Takeda					Assay Description The EGFR, HER2 and HER4 kinase assay were performed using radiolabeled [gamma-32P] ATP from GE Healthcare.				J Biol Chem 286: 18756-65 (2011) Article DOI: 10.1074/jbc.M110.206193 BindingDB Entry DOI: 10.7270/Q27W69TH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-adrenergic receptor kinase 1 (Homo sapiens (Human))	BDBM50257445 (CHEMBL4095659) Show SMILES COc1ccccc1CNC(=O)c1cccc(NCc2nnc([nH]2)-c2ccncc2)c1 Show InChI InChI=1S/C23H22N6O2/c1-31-20-8-3-2-5-18(20)14-26-23(30)17-6-4-7-19(13-17)25-15-21-27-22(29-28-21)16-9-11-24-12-10-16/h2-13,25H,14-15H2,1H3,(H,26,30)(H,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan. Curated by ChEMBL					Assay Description Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isopr...				J Med Chem 60: 6942-6990 (2017) Article DOI: 10.1021/acs.jmedchem.7b00443 BindingDB Entry DOI: 10.7270/Q280552Z
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50517589 (CHEMBL4100286) Show SMILES COc1ccc2[C@@H](N(CCc2n1)C(=O)CCCC(O)=O)C(=O)Nc1cc2CCC(C)(C)c2c(F)c1 |r| Show InChI InChI=1S/C26H30FN3O5/c1-26(2)11-9-15-13-16(14-18(27)23(15)26)28-25(34)24-17-7-8-20(35-3)29-19(17)10-12-30(24)21(31)5-4-6-22(32)33/h7-8,13-14,24H,4-6,9-12H2,1-3H3,(H,28,34)(H,32,33)/t24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled-5-((2Z)-2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)-methylene)-2H-pyrrol-5-yl)-N-(2-((3,5-difluoro-4-(trimethyl...				J Med Chem 62: 1167-1179 (2019) Article DOI: 10.1021/acs.jmedchem.8b01181 BindingDB Entry DOI: 10.7270/Q2DF6VMH
					More data for this Ligand-Target Pair
Beta-adrenergic receptor kinase 2 (Homo sapiens (Human))	BDBM50257365 (CHEMBL4083276) Show SMILES CCn1c(CNc2cccc(c2)C(=O)NCc2ccccc2)nnc1-c1ccncc1 Show InChI InChI=1S/C24H24N6O/c1-2-30-22(28-29-23(30)19-11-13-25-14-12-19)17-26-21-10-6-9-20(15-21)24(31)27-16-18-7-4-3-5-8-18/h3-15,26H,2,16-17H2,1H3,(H,27,31)	PDB NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length GST-tagged GRK3 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins fo...				J Med Chem 60: 6942-6990 (2017) Article DOI: 10.1021/acs.jmedchem.7b00443 BindingDB Entry DOI: 10.7270/Q280552Z
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14 (Homo sapiens (Human))	BDBM50460026 (CHEMBL4229137) Show SMILES Cc1cc(ccc1F)-c1nc2cccnn2c1-c1ccnc(NC(=O)c2cccnc2)c1 Show InChI InChI=1S/C24H17FN6O/c1-15-12-16(6-7-19(15)25)22-23(31-21(30-22)5-3-10-28-31)17-8-11-27-20(13-17)29-24(32)18-4-2-9-26-14-18/h2-14H,1H3,(H,27,29,32)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of MAPK p38 in human THP1 cells assessed as reduction in LPS-induced TNFalpha production preincubated for 60 mins followed by LPS addition...				Bioorg Med Chem 26: 647-660 (2018) Article DOI: 10.1016/j.bmc.2017.12.031 BindingDB Entry DOI: 10.7270/Q2XP77K2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50460093 (CHEMBL4226313) Show SMILES CCn1c2ccc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)cc2c(=O)n(CC)c1=O Show InChI InChI=1S/C25H26ClN5O4/c1-4-30-21-9-8-17(12-19(21)24(34)31(5-2)25(30)35)28-22(32)10-15(3)11-23(33)29-18-7-6-16(14-27)20(26)13-18/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,28,32)(H,29,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)...				Bioorg Med Chem 26: 721-736 (2018) Article DOI: 10.1016/j.bmc.2017.12.039 BindingDB Entry DOI: 10.7270/Q2542R7J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50460088 (CHEMBL4225541) Show SMILES CCn1c(=O)n(CC2CC2)c2ccc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)cc2c1=O Show InChI InChI=1S/C27H28ClN5O4/c1-3-32-26(36)21-12-19(8-9-23(21)33(27(32)37)15-17-4-5-17)30-24(34)10-16(2)11-25(35)31-20-7-6-18(14-29)22(28)13-20/h6-9,12-13,16-17H,3-5,10-11,15H2,1-2H3,(H,30,34)(H,31,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)...				Bioorg Med Chem 26: 721-736 (2018) Article DOI: 10.1016/j.bmc.2017.12.039 BindingDB Entry DOI: 10.7270/Q2542R7J
					More data for this Ligand-Target Pair
Beta-adrenergic receptor kinase 1 (Homo sapiens (Human))	BDBM50257426 (CHEMBL4077447) Show SMILES Clc1ccccc1CNC(=O)c1cccc(NCc2nnc([nH]2)-c2ccncc2)c1 Show InChI InChI=1S/C22H19ClN6O/c23-19-7-2-1-4-17(19)13-26-22(30)16-5-3-6-18(12-16)25-14-20-27-21(29-28-20)15-8-10-24-11-9-15/h1-12,25H,13-14H2,(H,26,30)(H,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubat...				J Med Chem 60: 6942-6990 (2017) Article DOI: 10.1021/acs.jmedchem.7b00443 BindingDB Entry DOI: 10.7270/Q280552Z
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50166602 (CHEMBL3800310) Show SMILES CC1(C)NC(=O)c2ccc(cc2N1CC1CCCC1)-n1c2cccnc2[nH]c1=O Show InChI InChI=1S/C22H25N5O2/c1-22(2)25-20(28)16-10-9-15(12-18(16)26(22)13-14-6-3-4-7-14)27-17-8-5-11-23-19(17)24-21(27)29/h5,8-12,14H,3-4,6-7,13H2,1-2H3,(H,25,28)(H,23,24,29)	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	4.30	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measu...				Bioorg Med Chem 24: 2466-75 (2016) Article DOI: 10.1016/j.bmc.2016.04.008 BindingDB Entry DOI: 10.7270/Q27W6F29
					More data for this Ligand-Target Pair
Beta-adrenergic receptor kinase 2 (Homo sapiens (Human))	BDBM50257344 (CHEMBL4065690) Show SMILES Cc1c(CNc2cccc(c2)C(=O)NCc2ccccc2)[nH]nc1-c1ccncc1 Show InChI InChI=1S/C24H23N5O/c1-17-22(28-29-23(17)19-10-12-25-13-11-19)16-26-21-9-5-8-20(14-21)24(30)27-15-18-6-3-2-4-7-18/h2-14,26H,15-16H2,1H3,(H,27,30)(H,28,29)	PDB NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length GST-tagged GRK3 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins fo...				J Med Chem 60: 6942-6990 (2017) Article DOI: 10.1021/acs.jmedchem.7b00443 BindingDB Entry DOI: 10.7270/Q280552Z
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM50460024 (CHEMBL4225173) Show SMILES Cc1cc(ccn1)C(=O)Nc1cc(ccn1)-c1c(nc2cccnn12)-c1ccc(F)c(C)c1 Show InChI InChI=1S/C25H19FN6O/c1-15-12-17(5-6-20(15)26)23-24(32-22(31-23)4-3-9-29-32)18-7-11-28-21(14-18)30-25(33)19-8-10-27-16(2)13-19/h3-14H,1-2H3,(H,28,30,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate prein...				Bioorg Med Chem 26: 647-660 (2018) Article DOI: 10.1016/j.bmc.2017.12.031 BindingDB Entry DOI: 10.7270/Q2XP77K2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50460097 (CHEMBL4228650) Show SMILES CCn1c2ccccc2c2cc(NC(=O)CCCC(=O)Nc3ccc(cc3)C#N)ccc12 Show InChI InChI=1S/C26H24N4O2/c1-2-30-23-7-4-3-6-21(23)22-16-20(14-15-24(22)30)29-26(32)9-5-8-25(31)28-19-12-10-18(17-27)11-13-19/h3-4,6-7,10-16H,2,5,8-9H2,1H3,(H,28,31)(H,29,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)...				Bioorg Med Chem 26: 721-736 (2018) Article DOI: 10.1016/j.bmc.2017.12.039 BindingDB Entry DOI: 10.7270/Q2542R7J
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50460074 (CHEMBL4228907) Show SMILES CC(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)Nc1ccc2n(CC3CC3)c(=O)n(CC3CC3)c(=O)c2c1 Show InChI InChI=1S/C29H30ClN5O4/c1-17(11-27(37)33-22-7-6-20(14-31)24(30)13-22)10-26(36)32-21-8-9-25-23(12-21)28(38)35(16-19-4-5-19)29(39)34(25)15-18-2-3-18/h6-9,12-13,17-19H,2-5,10-11,15-16H2,1H3,(H,32,36)(H,33,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)...				Bioorg Med Chem 26: 721-736 (2018) Article DOI: 10.1016/j.bmc.2017.12.039 BindingDB Entry DOI: 10.7270/Q2542R7J
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50460089 (CHEMBL4226373) Show SMILES CCn1c2ccc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)cc2c(=O)n(CC2CC2)c1=O Show InChI InChI=1S/C27H28ClN5O4/c1-3-32-23-9-8-19(12-21(23)26(36)33(27(32)37)15-17-4-5-17)30-24(34)10-16(2)11-25(35)31-20-7-6-18(14-29)22(28)13-20/h6-9,12-13,16-17H,3-5,10-11,15H2,1-2H3,(H,30,34)(H,31,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overn...				Bioorg Med Chem 26: 721-736 (2018) Article DOI: 10.1016/j.bmc.2017.12.039 BindingDB Entry DOI: 10.7270/Q2542R7J
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM50460010 (CHEMBL4224940) Show SMILES Cc1cc(ccc1F)-c1nc2cccnn2c1-c1ccnc(NC(=O)c2cc[n+]([O-])c(C)c2)c1 Show InChI InChI=1S/C25H19FN6O2/c1-15-12-17(5-6-20(15)26)23-24(32-22(30-23)4-3-9-28-32)18-7-10-27-21(14-18)29-25(33)19-8-11-31(34)16(2)13-19/h3-14H,1-2H3,(H,27,29,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate prein...				Bioorg Med Chem 26: 647-660 (2018) Article DOI: 10.1016/j.bmc.2017.12.031 BindingDB Entry DOI: 10.7270/Q2XP77K2
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (Homo sapiens (Human))	BDBM50355934 (CHEMBL1910404) Show SMILES CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(CC1)N1CCC[C@]2(CC(C)(C)OC2=O)C1 |r| Show InChI InChI=1S/C27H36N4O4S/c1-4-28-25(34)29-22-21(19-8-5-6-9-20(19)36-22)23(32)30-14-10-18(11-15-30)31-13-7-12-27(17-31)16-26(2,3)35-24(27)33/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,28,29,34)/t27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd Curated by ChEMBL					Assay Description Inhibition of human ACC2				Bioorg Med Chem Lett 21: 6314-8 (2011) Article DOI: 10.1016/j.bmcl.2011.08.117 BindingDB Entry DOI: 10.7270/Q2P84C9P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-adrenergic receptor kinase 2 (Homo sapiens (Human))	BDBM50257350 (CHEMBL1738877) Show SMILES Cn1c(CNc2cccc(c2)C(=O)NCc2ccccc2C(F)(F)F)nnc1-c1ccncc1 Show InChI InChI=1S/C24H21F3N6O/c1-33-21(31-32-22(33)16-9-11-28-12-10-16)15-29-19-7-4-6-17(13-19)23(34)30-14-18-5-2-3-8-20(18)24(25,26)27/h2-13,29H,14-15H2,1H3,(H,30,34)	PDB NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length GST-tagged GRK3 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins fo...				J Med Chem 60: 6942-6990 (2017) Article DOI: 10.1021/acs.jmedchem.7b00443 BindingDB Entry DOI: 10.7270/Q280552Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM50460015 (CHEMBL4227050) Show SMILES Cc1cc(ccc1F)-c1nc2cccnn2c1-c1ccnc(NC(=O)c2ccncc2)c1 Show InChI InChI=1S/C24H17FN6O/c1-15-13-17(4-5-19(15)25)22-23(31-21(30-22)3-2-9-28-31)18-8-12-27-20(14-18)29-24(32)16-6-10-26-11-7-16/h2-14H,1H3,(H,27,29,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate prein...				Bioorg Med Chem 26: 647-660 (2018) Article DOI: 10.1016/j.bmc.2017.12.031 BindingDB Entry DOI: 10.7270/Q2XP77K2
					More data for this Ligand-Target Pair
Beta-adrenergic receptor kinase 1 (Homo sapiens (Human))	BDBM50257330 (CHEMBL4071398) Show SMILES OCCn1c(CNc2cccc(c2)C(=O)NCc2ccccc2C(F)(F)F)nnc1-c1ccncc1 Show InChI InChI=1S/C25H23F3N6O2/c26-25(27,28)21-7-2-1-4-19(21)15-31-24(36)18-5-3-6-20(14-18)30-16-22-32-33-23(34(22)12-13-35)17-8-10-29-11-9-17/h1-11,14,30,35H,12-13,15-16H2,(H,31,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubat...				J Med Chem 60: 6942-6990 (2017) Article DOI: 10.1021/acs.jmedchem.7b00443 BindingDB Entry DOI: 10.7270/Q280552Z
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50460082 (CHEMBL4227433) Show SMILES CCn1c2CCCCc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(cc3)C#N)ccc12 Show InChI InChI=1S/C27H30N4O2/c1-3-31-24-7-5-4-6-22(24)23-16-21(12-13-25(23)31)30-27(33)15-18(2)14-26(32)29-20-10-8-19(17-28)9-11-20/h8-13,16,18H,3-7,14-15H2,1-2H3,(H,29,32)(H,30,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)...				Bioorg Med Chem 26: 721-736 (2018) Article DOI: 10.1016/j.bmc.2017.12.039 BindingDB Entry DOI: 10.7270/Q2542R7J
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50517588 (CHEMBL4446140) Show SMILES CCOc1ccccc1CN1CCc2cc(NC(=O)[C@@H]3N(CCc4nc(OC)ccc34)C(=O)CCCC(O)=O)ccc12 |r| Show InChI InChI=1S/C32H36N4O6/c1-3-42-27-8-5-4-7-22(27)20-35-17-15-21-19-23(11-13-26(21)35)33-32(40)31-24-12-14-28(41-2)34-25(24)16-18-36(31)29(37)9-6-10-30(38)39/h4-5,7-8,11-14,19,31H,3,6,9-10,15-18,20H2,1-2H3,(H,33,40)(H,38,39)/t31-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled-5-((2Z)-2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)-methylene)-2H-pyrrol-5-yl)-N-(2-((3,5-difluoro-4-(trimethyl...				J Med Chem 62: 1167-1179 (2019) Article DOI: 10.1021/acs.jmedchem.8b01181 BindingDB Entry DOI: 10.7270/Q2DF6VMH
					More data for this Ligand-Target Pair
Beta-adrenergic receptor kinase 1 (Homo sapiens (Human))	BDBM50257328 (CHEMBL4082775) Show SMILES O=C(NCc1ccccc1)c1cccc(NCc2nc(n[nH]2)-c2ccncc2)c1 Show InChI InChI=1S/C22H20N6O/c29-22(25-14-16-5-2-1-3-6-16)18-7-4-8-19(13-18)24-15-20-26-21(28-27-20)17-9-11-23-12-10-17/h1-13,24H,14-15H2,(H,25,29)(H,26,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.10	n/a	n/a	n/a	n/a	n/a	n/a
Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan. Curated by ChEMBL					Assay Description Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isopr...				J Med Chem 60: 6942-6990 (2017) Article DOI: 10.1021/acs.jmedchem.7b00443 BindingDB Entry DOI: 10.7270/Q280552Z
					More data for this Ligand-Target Pair
Beta-adrenergic receptor kinase 1 (Homo sapiens (Human))	BDBM50257342 (CHEMBL4103972) Show SMILES Cn1c(CNc2cccc(c2)C(=O)NCc2c(F)cccc2F)nnc1-c1ccncn1 Show InChI InChI=1S/C22H19F2N7O/c1-31-20(29-30-21(31)19-8-9-25-13-28-19)12-26-15-5-2-4-14(10-15)22(32)27-11-16-17(23)6-3-7-18(16)24/h2-10,13,26H,11-12H2,1H3,(H,27,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.80	n/a	n/a	n/a	n/a	n/a	n/a
Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubat...				J Med Chem 60: 6942-6990 (2017) Article DOI: 10.1021/acs.jmedchem.7b00443 BindingDB Entry DOI: 10.7270/Q280552Z
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50460074 (CHEMBL4228907) Show SMILES CC(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)Nc1ccc2n(CC3CC3)c(=O)n(CC3CC3)c(=O)c2c1 Show InChI InChI=1S/C29H30ClN5O4/c1-17(11-27(37)33-22-7-6-20(14-31)24(30)13-22)10-26(36)32-21-8-9-25-23(12-21)28(38)35(16-19-4-5-19)29(39)34(25)15-18-2-3-18/h6-9,12-13,17-19H,2-5,10-11,15-16H2,1H3,(H,32,36)(H,33,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.20	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overn...				Bioorg Med Chem 26: 721-736 (2018) Article DOI: 10.1016/j.bmc.2017.12.039 BindingDB Entry DOI: 10.7270/Q2542R7J
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50517591 (CHEMBL4448684) Show SMILES CCOc1ccccc1CN1CCc2cc(NC(=O)[C@@H]3N(CCc4nc(OC)ccc34)C(C)=O)ccc12 |r| Show InChI InChI=1S/C29H32N4O4/c1-4-37-26-8-6-5-7-21(26)18-32-15-13-20-17-22(9-11-25(20)32)30-29(35)28-23-10-12-27(36-3)31-24(23)14-16-33(28)19(2)34/h5-12,17,28H,4,13-16,18H2,1-3H3,(H,30,35)/t28-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.20	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled-5-((2Z)-2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)-methylene)-2H-pyrrol-5-yl)-N-(2-((3,5-difluoro-4-(trimethyl...				J Med Chem 62: 1167-1179 (2019) Article DOI: 10.1021/acs.jmedchem.8b01181 BindingDB Entry DOI: 10.7270/Q2DF6VMH
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM50257503 (CHEMBL4067877) Show SMILES O=C(NCc1ccccc1)c1cccc(NCc2nc(c[nH]2)-c2ccncc2)c1 Show InChI InChI=1S/C23H21N5O/c29-23(27-14-17-5-2-1-3-6-17)19-7-4-8-20(13-19)25-16-22-26-15-21(28-22)18-9-11-24-12-10-18/h1-13,15,25H,14,16H2,(H,26,28)(H,27,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.30	n/a	n/a	n/a	n/a	n/a	n/a
Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK...				J Med Chem 60: 6942-6990 (2017) Article DOI: 10.1021/acs.jmedchem.7b00443 BindingDB Entry DOI: 10.7270/Q280552Z
					More data for this Ligand-Target Pair
Beta-adrenergic receptor kinase 1 (Homo sapiens (Human))	BDBM50257365 (CHEMBL4083276) Show SMILES CCn1c(CNc2cccc(c2)C(=O)NCc2ccccc2)nnc1-c1ccncc1 Show InChI InChI=1S/C24H24N6O/c1-2-30-22(28-29-23(30)19-11-13-25-14-12-19)17-26-21-10-6-9-20(15-21)24(31)27-16-18-7-4-3-5-8-18/h3-15,26H,2,16-17H2,1H3,(H,27,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan. Curated by ChEMBL					Assay Description Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isopr...				J Med Chem 60: 6942-6990 (2017) Article DOI: 10.1021/acs.jmedchem.7b00443 BindingDB Entry DOI: 10.7270/Q280552Z
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50401285 (CHEMBL2204532) Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1 Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)	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	7.5	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of VEGFR2				Bioorg Med Chem 20: 5600-15 (2012) Article DOI: 10.1016/j.bmc.2012.07.032 BindingDB Entry DOI: 10.7270/Q2765GH8
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50460080 (CHEMBL4224762) Show SMILES CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(cc3)C#N)ccc12 Show InChI InChI=1S/C27H26N4O2/c1-3-31-24-7-5-4-6-22(24)23-16-21(12-13-25(23)31)30-27(33)15-18(2)14-26(32)29-20-10-8-19(17-28)9-11-20/h4-13,16,18H,3,14-15H2,1-2H3,(H,29,32)(H,30,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)...				Bioorg Med Chem 26: 721-736 (2018) Article DOI: 10.1016/j.bmc.2017.12.039 BindingDB Entry DOI: 10.7270/Q2542R7J
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50460075 (CHEMBL4225105) Show SMILES CCC1Oc2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc2N(CC)C1=O Show InChI InChI=1S/C25H27ClN4O4/c1-4-21-25(33)30(5-2)20-9-8-18(13-22(20)34-21)29-24(32)11-15(3)10-23(31)28-17-7-6-16(14-27)19(26)12-17/h6-9,12-13,15,21H,4-5,10-11H2,1-3H3,(H,28,31)(H,29,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)...				Bioorg Med Chem 26: 721-736 (2018) Article DOI: 10.1016/j.bmc.2017.12.039 BindingDB Entry DOI: 10.7270/Q2542R7J
					More data for this Ligand-Target Pair
Beta-adrenergic receptor kinase 1 (Homo sapiens (Human))	BDBM50257341 (CHEMBL4094447) Show SMILES Cn1c(CNc2cccc(c2)C(=O)NCc2ccccc2C(F)(F)F)nnc1-c1ccncn1 Show InChI InChI=1S/C23H20F3N7O/c1-33-20(31-32-21(33)19-9-10-27-14-30-19)13-28-17-7-4-6-15(11-17)22(34)29-12-16-5-2-3-8-18(16)23(24,25)26/h2-11,14,28H,12-13H2,1H3,(H,29,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	n/a	n/a
Shonan Research Center, Pharmaceutical Research Division, Takeda Pharmaceutical Co., Ltd. , 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan. Curated by ChEMBL					Assay Description Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isopr...				J Med Chem 60: 6942-6990 (2017) Article DOI: 10.1021/acs.jmedchem.7b00443 BindingDB Entry DOI: 10.7270/Q280552Z
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM99471 (US8497274, 32) Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged wild type BRAF (unknown origin) expressed in baculovirus system using GST-MEK1(K96R) as substrate after 20 mins				J Med Chem 56: 6478-94 (2013) Article DOI: 10.1021/jm400778d BindingDB Entry DOI: 10.7270/Q2W95BPS
					More data for this Ligand-Target Pair				3D Structure (crystal)

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