Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50003306   

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))	BDBM50469246 (CHEMBL4289707) Show SMILES [H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5OC(F)(F)F)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3NCCO |r,TLB:5:3:34:6.31.30,THB:2:1:35.3.5:31,2:3:31:1.34.30,36:35:34:6.31.30,36:35:31:1.34.30,36:35:5.6.31:1.34.2,5:6:34:35.3.2| Show InChI InChI=1S/C26H31F3N6O2/c27-26(28,29)37-21-4-2-1-3-17(21)13-32-24-33-14-20(12-30)23(35-24)34-15-25-9-16-7-18(10-25)22(31-5-6-36)19(8-16)11-25/h1-4,14,16,18-19,22,31,36H,5-11,13,15H2,(H2,32,33,34,35)/t16-,18-,19+,22-,25-	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	6.30	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of PKCtheta in human Jurkat cells transfected with pGL3-IL2 pro 43 plasmid assessed as suppression of IL-2 production after 14 hrs by fire...				Bioorg Med Chem 26: 5499-5509 (2018) Article DOI: 10.1016/j.bmc.2018.09.029 BindingDB Entry DOI: 10.7270/Q2BG2RQT
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50469242 (CHEMBL4283768) Show SMILES [H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5OC(F)(F)F)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:34:6.31.30,THB:2:1:35.3.5:31,2:3:31:1.34.30,36:35:34:6.31.30,36:35:31:1.34.30,36:35:5.6.31:1.34.2,5:6:34:35.3.2| Show InChI InChI=1S/C24H27F3N6O/c25-24(26,27)34-19-4-2-1-3-15(19)11-30-22-31-12-18(10-28)21(33-22)32-13-23-7-14-5-16(8-23)20(29)17(6-14)9-23/h1-4,12,14,16-17,20H,5-9,11,13,29H2,(H2,30,31,32,33)/t14-,16-,17+,20-,23-	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	22	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of PKCtheta in human Jurkat cells transfected with pGL3-IL2 pro 43 plasmid assessed as suppression of IL-2 production after 14 hrs by fire...				Bioorg Med Chem 26: 5499-5509 (2018) Article DOI: 10.1016/j.bmc.2018.09.029 BindingDB Entry DOI: 10.7270/Q2BG2RQT
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50469250 (CHEMBL4281351) Show SMILES [H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5Br)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:30:6.27.26,THB:5:6:30:31.3.2,2:1:31.3.5:27,2:3:27:1.30.26,32:31:30:6.27.26,32:31:27:1.30.26,32:31:5.6.27:1.30.2| Show InChI InChI=1S/C23H27BrN6/c24-19-4-2-1-3-15(19)11-27-22-28-12-18(10-25)21(30-22)29-13-23-7-14-5-16(8-23)20(26)17(6-14)9-23/h1-4,12,14,16-17,20H,5-9,11,13,26H2,(H2,27,28,29,30)/t14-,16-,17+,20-,23-	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	31	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of PKCtheta in human Jurkat cells transfected with pGL3-IL2 pro 43 plasmid assessed as suppression of IL-2 production after 14 hrs by fire...				Bioorg Med Chem 26: 5499-5509 (2018) Article DOI: 10.1016/j.bmc.2018.09.029 BindingDB Entry DOI: 10.7270/Q2BG2RQT
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50469241 (CHEMBL4289064) Show SMILES [H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5OC(F)(F)F)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3NCC(N)=O |r,TLB:5:3:34:6.31.30,THB:2:1:35.3.5:31,2:3:31:1.34.30,36:35:34:6.31.30,36:35:31:1.34.30,36:35:5.6.31:1.34.2,5:6:34:35.3.2| Show InChI InChI=1S/C26H30F3N7O2/c27-26(28,29)38-20-4-2-1-3-16(20)11-33-24-34-12-19(10-30)23(36-24)35-14-25-7-15-5-17(8-25)22(18(6-15)9-25)32-13-21(31)37/h1-4,12,15,17-18,22,32H,5-9,11,13-14H2,(H2,31,37)(H2,33,34,35,36)/t15-,17-,18+,22-,25-	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	41	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of PKCtheta in human Jurkat cells transfected with pGL3-IL2 pro 43 plasmid assessed as suppression of IL-2 production after 14 hrs by fire...				Bioorg Med Chem 26: 5499-5509 (2018) Article DOI: 10.1016/j.bmc.2018.09.029 BindingDB Entry DOI: 10.7270/Q2BG2RQT
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50469251 (CHEMBL4287302) Show SMILES [H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(Nc5cccc(Br)c5)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:29:6.26.25,THB:5:6:29:30.3.2,2:1:30.3.5:26,2:3:26:1.29.25,31:30:29:6.26.25,31:30:26:1.29.25,31:30:5.6.26:1.29.2| Show InChI InChI=1S/C22H25BrN6/c23-17-2-1-3-18(6-17)28-21-26-11-16(10-24)20(29-21)27-12-22-7-13-4-14(8-22)19(25)15(5-13)9-22/h1-3,6,11,13-15,19H,4-5,7-9,12,25H2,(H2,26,27,28,29)/t13-,14-,15+,19-,22-	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	100	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of PKCtheta in human Jurkat cells transfected with pGL3-IL2 pro 43 plasmid assessed as suppression of IL-2 production after 14 hrs by fire...				Bioorg Med Chem 26: 5499-5509 (2018) Article DOI: 10.1016/j.bmc.2018.09.029 BindingDB Entry DOI: 10.7270/Q2BG2RQT
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50469240 (CHEMBL4279376) Show SMILES [H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(Nc5ccccc5)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:28:6.25.24,THB:5:6:28:29.3.2,2:1:29.3.5:25,2:3:25:1.28.24,30:29:28:6.25.24,30:29:25:1.28.24,30:29:5.6.25:1.28.2| Show InChI InChI=1S/C22H26N6/c23-11-17-12-25-21(27-18-4-2-1-3-5-18)28-20(17)26-13-22-8-14-6-15(9-22)19(24)16(7-14)10-22/h1-5,12,14-16,19H,6-10,13,24H2,(H2,25,26,27,28)/t14-,15-,16+,19-,22-	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	660	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of PKCtheta in human Jurkat cells transfected with pGL3-IL2 pro 43 plasmid assessed as suppression of IL-2 production after 14 hrs by fire...				Bioorg Med Chem 26: 5499-5509 (2018) Article DOI: 10.1016/j.bmc.2018.09.029 BindingDB Entry DOI: 10.7270/Q2BG2RQT
					More data for this Ligand-Target Pair