BDBM50236893 CHEBI:15664::CHEMBL145233

SMILES: C\C(CO)=C/COP(O)(=O)OP(O)(O)=O

InChI Key: InChIKey=MDSIZRKJVDMQOQ-GORDUTHDSA-N

Data: 10 IC50  2 Kd  6 EC50

PDB links: 11 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 50236893   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	1.60	n/a	n/a	n/a	n/a
University of Iowa Curated by ChEMBL					Assay Description Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of T effector cells mediated K562 cell lysis preincubated with K562 cells ...				J Med Chem 60: 2373-2382 (2017) Article DOI: 10.1021/acs.jmedchem.6b00965 BindingDB Entry DOI: 10.7270/Q2QV3PSG
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB	n/a	n/a	n/a	n/a	60	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	0.0600	n/a	n/a	n/a	n/a
Cardiff University Curated by ChEMBL					Assay Description Binding affinity to butyrophilin 3A1 in human Vgamma9/Vdelta2 T-cells assessed as activation of Vgamma9/Vdelta2 T-cells by upregulation of CD69 and C...				J Med Chem 61: 2111-2117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01824 BindingDB Entry DOI: 10.7270/Q2JD509N
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	0.510	n/a	n/a	n/a	n/a
University of Iowa Curated by ChEMBL					Assay Description Binding affinity to BTN3A1 in human PBMC assessed as stimulation of Vgamma9 Vdelta2 T cells incubated for 3 days and measured after 11 days post comp...				J Med Chem 61: 8658-8669 (2018) Article DOI: 10.1021/acs.jmedchem.8b00655 BindingDB Entry DOI: 10.7270/Q2CZ39RD
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 B30.2 domain (unknown origin) expressed in Escherichia coli BL21 (DE) measured after 60...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.54E+3	n/a	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Binding affinity to C-terminal 6His-tagged BTN3A1 full interaction domain (unknown origin) expressed in Escherichia coli BL21 (DE) by isothermal calo...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	0.510	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 cell proliferation by measuring increase i...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL 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
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.61E+4	n/a	n/a	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 full interaction domain (unknown origin) expressed in Escherichia coli BL21 (DE) measur...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.61E+4	n/a	n/a	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 full interaction domain (unknown origin) expressed in Escherichia coli BL21 (DE) at pH ...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.99E+4	n/a	n/a	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 full interaction domain (unknown origin) expressed in Escherichia coli BL21 (DE) measur...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.61E+4	n/a	n/a	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 full interaction domain (unknown origin) expressed in Escherichia coli BL21 (DE) measur...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	>3.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 H381R mutant (unknown origin) expressed in Escherichia coli BL21 (DE) measured after 60...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	4.27E+3	n/a	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Binding affinity to C-terminal 6His-tagged BTN3A1 B30.2 domain (unknown origin) expressed in Escherichia coli BL21 (DE) by isothermal calorimetric ti...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	9.64E+3	n/a	n/a	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 W421A mutant (unknown origin) expressed in Escherichia coli BL21 (DE) measured after 60...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.21E+4	n/a	n/a	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 R442A mutant (unknown origin) expressed in Escherichia coli BL21 (DE) measured after 60...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	4.56E+3	n/a	n/a	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 R499A mutant (unknown origin) expressed in Escherichia coli BL21 (DE) measured after 60...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.65E+4	n/a	n/a	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 R448A mutant (unknown origin) expressed in Escherichia coli BL21 (DE) measured after 60...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB	n/a	n/a	n/a	n/a	0.145	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	0.510	n/a	n/a	n/a	n/a
University of Iowa Curated by ChEMBL					Assay Description Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of interleukin 2 stimulated cell proliferation treated for 72 hrs measured...				J Med Chem 60: 2373-2382 (2017) Article DOI: 10.1021/acs.jmedchem.6b00965 BindingDB Entry DOI: 10.7270/Q2QV3PSG
					More data for this Ligand-Target Pair				3D Structure (crystal)