Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50047823   

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
Mitogen-activated protein kinase kinase kinase 8 (Homo sapiens (Human))	BDBM50191770 (CHEMBL3912476) Show SMILES C[C@H](CN1CCOCC1)Nc1ccc2cc(ccc2n1)-n1cnc2cnc3cnc(cc3c12)-c1ccncc1 |r| Show InChI InChI=1S/C30H28N8O/c1-20(18-37-10-12-39-13-11-37)35-29-5-2-22-14-23(3-4-25(22)36-29)38-19-34-28-17-33-27-16-32-26(15-24(27)30(28)38)21-6-8-31-9-7-21/h2-9,14-17,19-20H,10-13,18H2,1H3,(H,35,36)/t20-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of COT in LPS-stimulated human whole blood assessed as reduction in TNFalpha release incubated for 30 mins followed by stimulation with LP...				J Med Chem 59: 7544-60 (2016) Article DOI: 10.1021/acs.jmedchem.6b00598 BindingDB Entry DOI: 10.7270/Q29P33MR
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8 (Homo sapiens (Human))	BDBM50191681 (CHEMBL3939592) Show SMILES CC(CN1CCOCC1)Nc1ccc2cc(ccc2n1)-n1cnc2cnc3cnc(cc3c12)-c1ccncc1 Show InChI InChI=1S/C30H28N8O/c1-20(18-37-10-12-39-13-11-37)35-29-5-2-22-14-23(3-4-25(22)36-29)38-19-34-28-17-33-27-16-32-26(15-24(27)30(28)38)21-6-8-31-9-7-21/h2-9,14-17,19-20H,10-13,18H2,1H3,(H,35,36)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of COT in LPS-stimulated human whole blood assessed as reduction in TNFalpha release incubated for 30 mins followed by stimulation with LP...				J Med Chem 59: 7544-60 (2016) Article DOI: 10.1021/acs.jmedchem.6b00598 BindingDB Entry DOI: 10.7270/Q29P33MR
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8 (Homo sapiens (Human))	BDBM50191771 (CHEMBL3890505) Show SMILES CC(CN1CCOCC1)Nc1nc2ccc(cc2s1)-n1cnc2cnc3cnc(cc3c12)-c1ccncc1 Show InChI InChI=1S/C28H26N8OS/c1-18(16-35-8-10-37-11-9-35)33-28-34-22-3-2-20(12-26(22)38-28)36-17-32-25-15-31-24-14-30-23(13-21(24)27(25)36)19-4-6-29-7-5-19/h2-7,12-15,17-18H,8-11,16H2,1H3,(H,33,34)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of COT in LPS-stimulated human whole blood assessed as reduction in TNFalpha release incubated for 30 mins followed by stimulation with LP...				J Med Chem 59: 7544-60 (2016) Article DOI: 10.1021/acs.jmedchem.6b00598 BindingDB Entry DOI: 10.7270/Q29P33MR
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8 (Homo sapiens (Human))	BDBM50191769 (CHEMBL3927501) Show SMILES CC(CN1CCOCC1)Nc1nc2ccc(cc2s1)-n1cnc2cnc3cnc(cc3c12)-c1ccccc1 Show InChI InChI=1S/C29H27N7OS/c1-19(17-35-9-11-37-12-10-35)33-29-34-23-8-7-21(13-27(23)38-29)36-18-32-26-16-31-25-15-30-24(14-22(25)28(26)36)20-5-3-2-4-6-20/h2-8,13-16,18-19H,9-12,17H2,1H3,(H,33,34)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of COT in LPS-stimulated human whole blood assessed as reduction in TNFalpha release incubated for 30 mins followed by stimulation with LP...				J Med Chem 59: 7544-60 (2016) Article DOI: 10.1021/acs.jmedchem.6b00598 BindingDB Entry DOI: 10.7270/Q29P33MR
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8 (Homo sapiens (Human))	BDBM50191677 (CHEMBL3910848) Show SMILES c1cc(cs1)-c1cc2c3n(cnc3cnc2cn1)-c1ccc2ncccc2c1 Show InChI InChI=1S/C22H13N5S/c1-2-14-8-16(3-4-18(14)23-6-1)27-13-26-21-11-25-20-10-24-19(9-17(20)22(21)27)15-5-7-28-12-15/h1-13H	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.78E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of COT in LPS-stimulated human whole blood assessed as reduction in TNFalpha release incubated for 30 mins followed by stimulation with LP...				J Med Chem 59: 7544-60 (2016) Article DOI: 10.1021/acs.jmedchem.6b00598 BindingDB Entry DOI: 10.7270/Q29P33MR
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8 (Homo sapiens (Human))	BDBM50191774 (CHEMBL3899461) Show SMILES C(CN1CCOCC1)Nc1nc2ccc(cc2s1)-n1cnc2cnc3cnc(cc3c12)-c1ccccc1 Show InChI InChI=1S/C28H25N7OS/c1-2-4-19(5-3-1)23-15-21-24(16-30-23)31-17-25-27(21)35(18-32-25)20-6-7-22-26(14-20)37-28(33-22)29-8-9-34-10-12-36-13-11-34/h1-7,14-18H,8-13H2,(H,29,33)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of COT in LPS-stimulated human whole blood assessed as reduction in TNFalpha release incubated for 30 mins followed by stimulation with LP...				J Med Chem 59: 7544-60 (2016) Article DOI: 10.1021/acs.jmedchem.6b00598 BindingDB Entry DOI: 10.7270/Q29P33MR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 8 (Homo sapiens (Human))	BDBM50191676 (CHEMBL3918552) Show SMILES CC(CN1CCOCC1)Nc1nc2ccc(cc2s1)-n1cnc2cnc3cnc(cc3c12)-c1cccs1 Show InChI InChI=1S/C27H25N7OS2/c1-17(15-33-6-8-35-9-7-33)31-27-32-20-5-4-18(11-25(20)37-27)34-16-30-23-14-29-22-13-28-21(12-19(22)26(23)34)24-3-2-10-36-24/h2-5,10-14,16-17H,6-9,15H2,1H3,(H,31,32)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of COT in LPS-stimulated human whole blood assessed as reduction in TNFalpha release incubated for 30 mins followed by stimulation with LP...				J Med Chem 59: 7544-60 (2016) Article DOI: 10.1021/acs.jmedchem.6b00598 BindingDB Entry DOI: 10.7270/Q29P33MR
					More data for this Ligand-Target Pair