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Compile Data Set for Download or QSAR

Found 12 hits with Last Name = 'baker' and Initial = 'at'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50066275
PNG
(CHEMBL3401548)
Show SMILES OC(\C=C\c1ccccn1)c1ccccc1O
Show InChI InChI=1S/C14H13NO2/c16-13-7-2-1-6-12(13)14(17)9-8-11-5-3-4-10-15-11/h1-10,14,16-17H/b9-8+
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2.62E+3n/an/an/an/an/an/an/an/a



University of Technology Sydney

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase assessed as inhibition of L-DOPA oxidase activity at 5 uM active compound by Lineweaver-Burk plot analy...


Bioorg Med Chem Lett 25: 1753-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.060
BindingDB Entry DOI: 10.7270/Q2T72K42
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50066274
PNG
(CHEMBL3401549)
Show SMILES OC(\C=C\c1ccncc1)c1ccccc1O
Show InChI InChI=1S/C14H13NO2/c16-13-4-2-1-3-12(13)14(17)6-5-11-7-9-15-10-8-11/h1-10,14,16-17H/b6-5+
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8.10E+3n/an/an/an/an/an/an/an/a



University of Technology Sydney

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase assessed as inhibition of L-DOPA oxidase activity at 5 uM active compound by Lineweaver-Burk plot analy...


Bioorg Med Chem Lett 25: 1753-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.060
BindingDB Entry DOI: 10.7270/Q2T72K42
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50031467
PNG
(5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE | 5-Hyd...)
Show SMILES OCc1cc(=O)c(O)co1
Show InChI InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
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8.89E+3n/an/an/an/an/an/an/an/a



University of Technology Sydney

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase assessed as inhibition of L-DOPA oxidase activity at 5 uM active compound by Lineweaver-Burk plot analy...


Bioorg Med Chem Lett 25: 1753-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.060
BindingDB Entry DOI: 10.7270/Q2T72K42
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50066275
PNG
(CHEMBL3401548)
Show SMILES OC(\C=C\c1ccccn1)c1ccccc1O
Show InChI InChI=1S/C14H13NO2/c16-13-7-2-1-6-12(13)14(17)9-8-11-5-3-4-10-15-11/h1-10,14,16-17H/b9-8+
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Technology Sydney

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase assessed as inhibition of L-DOPA oxidase activity


Bioorg Med Chem Lett 25: 1753-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.060
BindingDB Entry DOI: 10.7270/Q2T72K42
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50066274
PNG
(CHEMBL3401549)
Show SMILES OC(\C=C\c1ccncc1)c1ccccc1O
Show InChI InChI=1S/C14H13NO2/c16-13-4-2-1-3-12(13)14(17)6-5-11-7-9-15-10-8-11/h1-10,14,16-17H/b6-5+
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Technology Sydney

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase assessed as inhibition of L-DOPA oxidase activity


Bioorg Med Chem Lett 25: 1753-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.060
BindingDB Entry DOI: 10.7270/Q2T72K42
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50031467
PNG
(5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE | 5-Hyd...)
Show SMILES OCc1cc(=O)c(O)co1
Show InChI InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
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n/an/a 2.73E+4n/an/an/an/an/an/a



University of Technology Sydney

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase assessed as inhibition of L-DOPA oxidase activity


Bioorg Med Chem Lett 25: 1753-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.060
BindingDB Entry DOI: 10.7270/Q2T72K42
More data for this
Ligand-Target Pair
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))
BDBM50271369
PNG
(CHEMBL4127400)
Show SMILES [#6]-[#6](-[#6])-[#8]-[#6](=O)-[#6@H](-[#6])-[#7]P(=O)([#8]-[#6]\[#6]=[#6](/[#6])-[#6]-[#8][Si;v4]([#6])([#6])C([#6])([#6])[#6])[#8]-c1ccccc1 |r|
Show InChI InChI=1S/C23H40NO6PSi/c1-18(2)29-22(25)20(4)24-31(26,30-21-13-11-10-12-14-21)27-16-15-19(3)17-28-32(8,9)23(5,6)7/h10-15,18,20H,16-17H2,1-9H3,(H,24,26)/b19-15+/t20-,31?/m0/s1
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n/an/an/an/a 11n/an/an/an/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
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))
BDBM50271365
PNG
(CHEMBL4127261)
Show SMILES [#6]-[#6@H](-[#7]P(=O)([#8]-[#6]\[#6]=[#6](/[#6])-[#6]-[#8][Si;v4]([#6])([#6])C([#6])([#6])[#6])[#8]-c1ccccc1)-[#6](=O)-[#8]C([#6])([#6])[#6] |r|
Show InChI InChI=1S/C24H42NO6PSi/c1-19(18-29-33(9,10)24(6,7)8)16-17-28-32(27,31-21-14-12-11-13-15-21)25-20(2)22(26)30-23(3,4)5/h11-16,20H,17-18H2,1-10H3,(H,25,27)/b19-16+/t20-,32?/m0/s1
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n/an/an/an/a 8.90n/an/an/an/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
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))
BDBM50236893
PNG
(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+
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n/an/an/an/a 0.0600n/an/an/an/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
3D Structure (crystal)
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))
BDBM12578
PNG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
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n/an/an/an/a 487n/an/an/an/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
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))
BDBM50271366
PNG
(CHEMBL4126163)
Show SMILES [#6]-[#8]-[#6](=O)-[#6@H](-[#6])-[#7]P(=O)([#8]-[#6]\[#6]=[#6](/[#6])-[#6]-[#8][Si;v4]([#6])([#6])C([#6])([#6])[#6])[#8]-c1ccccc1 |r|
Show InChI InChI=1S/C21H36NO6PSi/c1-17(16-27-30(7,8)21(3,4)5)14-15-26-29(24,22-18(2)20(23)25-6)28-19-12-10-9-11-13-19/h9-14,18H,15-16H2,1-8H3,(H,22,24)/b17-14+/t18-,29?/m0/s1
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n/an/an/an/a 1.40n/an/an/an/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
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))
BDBM50271368
PNG
(CHEMBL4126016)
Show SMILES [#6]-[#6@H](-[#7]P(=O)([#8]-[#6]\[#6]=[#6](/[#6])-[#6]-[#8][Si;v4]([#6])([#6])C([#6])([#6])[#6])[#8]-c1ccccc1)-[#6](=O)-[#8]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C27H40NO6PSi/c1-22(20-33-36(6,7)27(3,4)5)18-19-32-35(30,34-25-16-12-9-13-17-25)28-23(2)26(29)31-21-24-14-10-8-11-15-24/h8-18,23H,19-21H2,1-7H3,(H,28,30)/b22-18+/t23-,35?/m0/s1
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n/an/an/an/a 0.450n/an/an/an/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