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PubMed code 28218845

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
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
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))		BDBM50236895
PNG
(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+
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n/an/an/an/a 5.40n/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO 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
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))		BDBM50236891
PNG
(CHEMBL4081059)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]P(=O)([#6]P(=O)([#8]-[#6]-[#8]-[#6](=O)C([#6])([#6])[#6])[#8]-[#6]-[#8]-[#6](=O)C([#6])([#6])[#6])[#8]-[#6]-[#8]-[#6](=O)C([#6])([#6])[#6]
Show InChI InChI=1S/C25H46O11P2/c1-19(2)13-12-14-37(29,34-15-31-20(26)23(3,4)5)18-38(30,35-16-32-21(27)24(6,7)8)36-17-33-22(28)25(9,10)11/h13H,12,14-18H2,1-11H3
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO 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
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))		BDBM50236892
PNG
(CHEMBL4099094)
Show SMILES [Na+].[Na+].[Na+].[#6]\[#6](-[#6])=[#6]\[#6]-[#6]P([#8-])(=O)[#6]P([#8-])([#8-])=O
Show InChI InChI=1S/C7H16O5P2/c1-7(2)4-3-5-13(8,9)6-14(10,11)12/h4H,3,5-6H2,1-2H3,(H,8,9)(H2,10,11,12)/p-3
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n/an/an/an/a>1.00E+5n/an/an/an/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
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))		BDBM50236888
PNG
(CHEMBL4097373)
Show SMILES COP(=O)(CC\C=C(/C)CO)CP(=O)(OC)OC
Show InChI InChI=1S/C10H22O6P2/c1-10(8-11)6-5-7-17(12,14-2)9-18(13,15-3)16-4/h6,11H,5,7-9H2,1-4H3/b10-6+
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol

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
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))		BDBM50236889
PNG
(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+
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n/an/an/an/a 41n/an/an/an/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
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))		BDBM50236891
PNG
(CHEMBL4081059)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]P(=O)([#6]P(=O)([#8]-[#6]-[#8]-[#6](=O)C([#6])([#6])[#6])[#8]-[#6]-[#8]-[#6](=O)C([#6])([#6])[#6])[#8]-[#6]-[#8]-[#6](=O)C([#6])([#6])[#6]
Show InChI InChI=1S/C25H46O11P2/c1-19(2)13-12-14-37(29,34-15-31-20(26)23(3,4)5)18-38(30,35-16-32-21(27)24(6,7)8)36-17-33-22(28)25(9,10)11/h13H,12,14-18H2,1-11H3
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n/an/an/an/a 7.30E+3n/an/an/an/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
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))		BDBM50236894
PNG
(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+
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n/an/an/a 1.11E+5n/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO 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
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 1.60n/an/an/an/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
3D Structure (crystal)
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))		BDBM50236894
PNG
(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+
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n/an/an/an/a 4.00E+3n/an/an/an/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
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))		BDBM50236889
PNG
(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+
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n/an/an/an/a 280n/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO 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
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))		BDBM50236892
PNG
(CHEMBL4099094)
Show SMILES [Na+].[Na+].[Na+].[#6]\[#6](-[#6])=[#6]\[#6]-[#6]P([#8-])(=O)[#6]P([#8-])([#8-])=O
Show InChI InChI=1S/C7H16O5P2/c1-7(2)4-3-5-13(8,9)6-14(10,11)12/h4H,3,5-6H2,1-2H3,(H,8,9)(H2,10,11,12)/p-3
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n/an/an/an/a>1.00E+5n/an/an/an/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
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 0.510n/an/an/an/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
3D Structure (crystal)
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))		BDBM50236890
PNG
(CHEMBL4089656)
Show SMILES [Na+].[Na+].[Na+].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)/p-3/b7-3+
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n/an/an/an/a 4.10E+4n/an/an/an/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
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))		BDBM50236890
PNG
(CHEMBL4089656)
Show SMILES [Na+].[Na+].[Na+].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)/p-3/b7-3+
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n/an/an/an/a 2.60E+4n/an/an/an/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
Butyrophilin subfamily 3 member A1


(Homo sapiens (Human))		BDBM50236888
PNG
(CHEMBL4097373)
Show SMILES COP(=O)(CC\C=C(/C)CO)CP(=O)(OC)OC
Show InChI InChI=1S/C10H22O6P2/c1-10(8-11)6-5-7-17(12,14-2)9-18(13,15-3)16-4/h6,11H,5,7-9H2,1-4H3/b10-6+
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 long receptor expressed in CHO 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
* indicates data uncertainty>20%