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PubMed code 23743287

Compile data set for download or QSAR
Found 21 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
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436912
PNG
(CHEMBL2401804)
Show SMILES CCOC(=O)c1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
Show InChI InChI=1S/C22H22F3N3O3S/c1-5-30-19(29)16-17(22(23,24)25)28-20(32-16)27-14-10-8-12-26-18(14)31-15-11-7-6-9-13(15)21(2,3)4/h6-12H,5H2,1-4H3,(H,27,28)
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 5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436910
PNG
(CHEMBL2401853)
Show SMILES Cc1noc(n1)-c1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
Show InChI InChI=1S/C22H20F3N5O2S/c1-12-27-19(32-30-12)16-17(22(23,24)25)29-20(33-16)28-14-9-7-11-26-18(14)31-15-10-6-5-8-13(15)21(2,3)4/h5-11H,1-4H3,(H,28,29)
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 6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436916
PNG
(CHEMBL2401800)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(c(s1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C25H22F3N3OS/c1-24(2,3)17-12-7-8-14-19(17)32-22-18(13-9-15-29-22)30-23-31-21(25(26,27)28)20(33-23)16-10-5-4-6-11-16/h4-15H,1-3H3,(H,30,31)
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 7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436906
PNG
(CHEMBL2401857)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(c(s1)-c1ccccc1F)C(F)(F)F
Show InChI InChI=1S/C25H21F4N3OS/c1-24(2,3)16-10-5-7-13-19(16)33-22-18(12-8-14-30-22)31-23-32-21(25(27,28)29)20(34-23)15-9-4-6-11-17(15)26/h4-14H,1-3H3,(H,31,32)
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 7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436904
PNG
(CHEMBL2401859)
Show SMILES COc1ccc(cc1)-c1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
Show InChI InChI=1S/C26H24F3N3O2S/c1-25(2,3)18-8-5-6-10-20(18)34-23-19(9-7-15-30-23)31-24-32-22(26(27,28)29)21(35-24)16-11-13-17(33-4)14-12-16/h5-15H,1-4H3,(H,31,32)
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 8n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436907
PNG
(CHEMBL2401856)
Show SMILES Cc1ccc(cc1)-c1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
Show InChI InChI=1S/C26H24F3N3OS/c1-16-11-13-17(14-12-16)21-22(26(27,28)29)32-24(34-21)31-19-9-7-15-30-23(19)33-20-10-6-5-8-18(20)25(2,3)4/h5-15H,1-4H3,(H,31,32)
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 8n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436905
PNG
(CHEMBL2401858)
Show SMILES COc1cccc(c1)-c1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
Show InChI InChI=1S/C26H24F3N3O2S/c1-25(2,3)18-11-5-6-13-20(18)34-23-19(12-8-14-30-23)31-24-32-22(26(27,28)29)21(35-24)16-9-7-10-17(15-16)33-4/h5-15H,1-4H3,(H,31,32)
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 8n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436908
PNG
(CHEMBL2401855)
Show SMILES Cc1ccccc1-c1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
Show InChI InChI=1S/C26H24F3N3OS/c1-16-10-5-6-11-17(16)21-22(26(27,28)29)32-24(34-21)31-19-13-9-15-30-23(19)33-20-14-8-7-12-18(20)25(2,3)4/h5-15H,1-4H3,(H,31,32)
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 11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436913
PNG
(CHEMBL2401803)
Show SMILES Cc1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
Show InChI InChI=1S/C20H20F3N3OS/c1-12-16(20(21,22)23)26-18(28-12)25-14-9-7-11-24-17(14)27-15-10-6-5-8-13(15)19(2,3)4/h5-11H,1-4H3,(H,25,26)
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 11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436918
PNG
(CHEMBL2401798)
Show SMILES CCc1nc(Nc2cccnc2Oc2ccccc2C(C)(C)C)sc1-c1ccccc1
Show InChI InChI=1S/C26H27N3OS/c1-5-20-23(18-12-7-6-8-13-18)31-25(28-20)29-21-15-11-17-27-24(21)30-22-16-10-9-14-19(22)26(2,3)4/h6-17H,5H2,1-4H3,(H,28,29)
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 12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436899
PNG
(CHEMBL2401864)
Show SMILES CN(C)CC(C)(C)COc1cccc(c1)-c1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
Show InChI InChI=1S/C32H37F3N4O2S/c1-30(2,3)23-14-8-9-16-25(23)41-28-24(15-11-17-36-28)37-29-38-27(32(33,34)35)26(42-29)21-12-10-13-22(18-21)40-20-31(4,5)19-39(6)7/h8-18H,19-20H2,1-7H3,(H,37,38)
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 12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436903
PNG
(CHEMBL2401860)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(c(s1)-c1ccc(OC(F)(F)F)cc1)C(F)(F)F
Show InChI InChI=1S/C26H21F6N3O2S/c1-24(2,3)17-7-4-5-9-19(17)36-22-18(8-6-14-33-22)34-23-35-21(25(27,28)29)20(38-23)15-10-12-16(13-11-15)37-26(30,31)32/h4-14H,1-3H3,(H,34,35)
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 12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436902
PNG
(CHEMBL2401861)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(c(s1)-c1ccc(cc1)C#N)C(F)(F)F
Show InChI InChI=1S/C26H21F3N4OS/c1-25(2,3)18-7-4-5-9-20(18)34-23-19(8-6-14-31-23)32-24-33-22(26(27,28)29)21(35-24)17-12-10-16(15-30)11-13-17/h4-14H,1-3H3,(H,32,33)
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 13n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50435829
PNG
(CHEMBL2393211)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1Nc1ncc(s1)-c1ccccc1
Show InChI InChI=1S/C24H23N3OS/c1-24(2,3)18-12-7-8-14-20(18)28-22-19(13-9-15-25-22)27-23-26-16-21(29-23)17-10-5-4-6-11-17/h4-16H,1-3H3,(H,26,27)
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 15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436911
PNG
(CHEMBL2401805)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(c(s1)C#N)C(F)(F)F
Show InChI InChI=1S/C20H17F3N4OS/c1-19(2,3)12-7-4-5-9-14(12)28-17-13(8-6-10-25-17)26-18-27-16(20(21,22)23)15(11-24)29-18/h4-10H,1-3H3,(H,26,27)
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 21n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436917
PNG
(CHEMBL2401799)
Show SMILES CC(C)(C)c1nc(Nc2cccnc2Oc2ccccc2C(C)(C)C)sc1-c1ccccc1
Show InChI InChI=1S/C28H31N3OS/c1-27(2,3)20-15-10-11-17-22(20)32-25-21(16-12-18-29-25)30-26-31-24(28(4,5)6)23(33-26)19-13-8-7-9-14-19/h7-18H,1-6H3,(H,30,31)
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 31n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436914
PNG
(CHEMBL2401802)
Show SMILES CN(C)C(=O)c1nc(Nc2cccnc2Oc2ccccc2C(C)(C)C)sc1-c1ccccc1
Show InChI InChI=1S/C27H28N4O2S/c1-27(2,3)19-14-9-10-16-21(19)33-24-20(15-11-17-28-24)29-26-30-22(25(32)31(4)5)23(34-26)18-12-7-6-8-13-18/h6-17H,1-5H3,(H,29,30)
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 186n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436900
PNG
(CHEMBL2401863)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(c(s1)-c1cccc(O)c1)C(F)(F)F
Show InChI InChI=1S/C25H22F3N3O2S/c1-24(2,3)17-10-4-5-12-19(17)33-22-18(11-7-13-29-22)30-23-31-21(25(26,27)28)20(34-23)15-8-6-9-16(32)14-15/h4-14,32H,1-3H3,(H,30,31)
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 195n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436915
PNG
(CHEMBL2401801)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(c(s1)-c1ccccc1)C(C)(C)CC(O)=O
Show InChI InChI=1S/C29H31N3O3S/c1-28(2,3)20-14-9-10-16-22(20)35-26-21(15-11-17-30-26)31-27-32-25(29(4,5)18-23(33)34)24(36-27)19-12-7-6-8-13-19/h6-17H,18H2,1-5H3,(H,31,32)(H,33,34)
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 207n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436901
PNG
(CHEMBL2401862)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(c(s1)-c1ccccc1O)C(F)(F)F
Show InChI InChI=1S/C25H22F3N3O2S/c1-24(2,3)16-10-5-7-13-19(16)33-22-17(11-8-14-29-22)30-23-31-21(25(26,27)28)20(34-23)15-9-4-6-12-18(15)32/h4-14,32H,1-3H3,(H,30,31)
PDB

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antibodypedia
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 435n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50436909
PNG
(CHEMBL2401854)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(c(s1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C20H19F3N4O2S/c1-19(2,3)11-7-4-5-9-13(11)29-17-12(8-6-10-25-17)26-18-27-15(20(21,22)23)14(30-18)16(24)28/h4-10H,1-3H3,(H2,24,28)(H,26,27)
PDB

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 4.85E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 4206-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.025
BindingDB Entry DOI: 10.7270/Q26M388Q
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%