Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50008198   

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
Butyrophilin subfamily 3 member A1 (Homo sapiens (Human))	BDBM50236889 (CHEMBL4061531) Show SMILES C\C(CO)=C/CCP(=O)(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C Show InChI InChI=1S/C25H46O12P2/c1-19(14-26)12-11-13-38(30,35-15-32-20(27)23(2,3)4)18-39(31,36-16-33-21(28)24(5,6)7)37-17-34-22(29)25(8,9)10/h12,26H,11,13-18H2,1-10H3/b19-12+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of IL2-stimulated IFNgamma production measured after 48 hrs ...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825 BindingDB Entry DOI: 10.7270/Q2N87F5J
					More data for this Ligand-Target Pair
Butyrophilin subfamily 3 member A1 (Homo sapiens (Human))	BDBM50236893 (CHEBI:15664 | CHEMBL145233) Show SMILES C\C(CO)=C/COP(O)(=O)OP(O)(O)=O Show InChI InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	4.20	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of IL2-stimulated IFNgamma production measured after 48 hrs ...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825 BindingDB Entry DOI: 10.7270/Q2N87F5J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Butyrophilin subfamily 3 member A1 (Homo sapiens (Human))	BDBM50516697 (CHEMBL4302450) Show SMILES C\C(CO)=C/CCP(O)(=O)OP(O)(O)=O Show InChI InChI=1S/C6H14O7P2/c1-6(5-7)3-2-4-14(8,9)13-15(10,11)12/h3,7H,2,4-5H2,1H3,(H,8,9)(H2,10,11,12)/b6-3+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of IL2-stimulated IFNgamma production measured after 48 hrs ...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825 BindingDB Entry DOI: 10.7270/Q2N87F5J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Butyrophilin subfamily 3 member A1 (Homo sapiens (Human))	BDBM50236894 (CHEMBL4060737) Show SMILES C\C(CO)=C/CCP(O)(O)=O Show InChI InChI=1S/C6H13O4P/c1-6(5-7)3-2-4-11(8,9)10/h3,7H,2,4-5H2,1H3,(H2,8,9,10)/b6-3+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of IL2-stimulated IFNgamma production measured after 48 hrs ...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825 BindingDB Entry DOI: 10.7270/Q2N87F5J
					More data for this Ligand-Target Pair
Butyrophilin subfamily 3 member A1 (Homo sapiens (Human))	BDBM25257 (({hydroxy[(3-methylbut-3-en-1-yl)oxy]phosphoryl}ox...) Show SMILES CC(=C)CCOP(O)(=O)OP(O)(O)=O Show InChI InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	7.10E+4	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of IL2-stimulated IFNgamma production measured after 48 hrs ...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825 BindingDB Entry DOI: 10.7270/Q2N87F5J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Butyrophilin subfamily 3 member A1 (Homo sapiens (Human))	BDBM50236895 (CHEMBL4088948) Show SMILES C\C(CO)=C/CCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C Show InChI InChI=1S/C18H33O8P/c1-14(11-19)9-8-10-27(22,25-12-23-15(20)17(2,3)4)26-13-24-16(21)18(5,6)7/h9,19H,8,10-13H2,1-7H3/b14-9+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	15	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of IL2-stimulated IFNgamma production measured after 48 hrs ...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825 BindingDB Entry DOI: 10.7270/Q2N87F5J
					More data for this Ligand-Target Pair
Butyrophilin subfamily 3 member A1 (Homo sapiens (Human))	BDBM50516699 (CHEBI:16057 | DIMETHYLALLYL DIPHOSPHATE | Dimethyl...) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]P([#8])(=O)[#8]P([#8])([#8])=O Show InChI InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of IL2-stimulated IFNgamma production measured after 48 hrs ...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825 BindingDB Entry DOI: 10.7270/Q2N87F5J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Butyrophilin subfamily 3 member A1 (Homo sapiens (Human))	BDBM50516698 (CHEMBL4116247) Show SMILES C\C(CO)=C/CCP(O)(=O)CP(O)(O)=O Show InChI InChI=1S/C7H16O6P2/c1-7(5-8)3-2-4-14(9,10)6-15(11,12)13/h3,8H,2,4-6H2,1H3,(H,9,10)(H2,11,12,13)/b7-3+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of IL2-stimulated IFNgamma production measured after 48 hrs ...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825 BindingDB Entry DOI: 10.7270/Q2N87F5J
					More data for this Ligand-Target Pair