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PubMed code 20673725

Compile data set for download or QSAR
Found 22 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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325191
PNG
((Z)-1-(2-Fluorobenzyl)-4-((6-methoxy-3-oxobenzofur...)
Show SMILES COc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2ccccc2F)cc1
Show InChI InChI=1S/C22H17FNO3/c1-26-17-6-7-18-20(13-17)27-21(22(18)25)12-15-8-10-24(11-9-15)14-16-4-2-3-5-19(16)23/h2-13H,14H2,1H3/q+1/b21-12-
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n/an/a 10n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325193
PNG
((Z)-1-(4-Fluorobenzyl)-4-((6-methoxy-3-oxobenzofur...)
Show SMILES COc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C22H17FNO3/c1-26-18-6-7-19-20(13-18)27-21(22(19)25)12-15-8-10-24(11-9-15)14-16-2-4-17(23)5-3-16/h2-13H,14H2,1H3/q+1/b21-12-
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n/an/a 22n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 28n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325198
PNG
((Z)-1-(2-Fluorobenzyl)-4-((6-ethoxy-3-oxobenzofura...)
Show SMILES CCOc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2ccccc2F)cc1
Show InChI InChI=1S/C23H19FNO3/c1-2-27-18-7-8-19-21(14-18)28-22(23(19)26)13-16-9-11-25(12-10-16)15-17-5-3-4-6-20(17)24/h3-14H,2,15H2,1H3/q+1/b22-13-
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n/an/a 32n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325190
PNG
((Z)-1-Benzyl-4-((6-methoxy-3-oxobenzofuran-2(3H)-y...)
Show SMILES COc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2ccccc2)cc1
Show InChI InChI=1S/C22H18NO3/c1-25-18-7-8-19-20(14-18)26-21(22(19)24)13-16-9-11-23(12-10-16)15-17-5-3-2-4-6-17/h2-14H,15H2,1H3/q+1/b21-13-
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n/an/a 41n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325199
PNG
((Z)-1-(3-Fluorobenzyl)-4-((6-ethoxy-3-oxobenzofura...)
Show SMILES CCOc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2cccc(F)c2)cc1
Show InChI InChI=1S/C23H19FNO3/c1-2-27-19-6-7-20-21(14-19)28-22(23(20)26)13-16-8-10-25(11-9-16)15-17-4-3-5-18(24)12-17/h3-14H,2,15H2,1H3/q+1/b22-13-
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n/an/a 48n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325205
PNG
((Z)-1-(2-Fluorobenzyl)-4-((6-propoxy-3-oxobenzofur...)
Show SMILES CCCOc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2ccccc2F)cc1
Show InChI InChI=1S/C24H21FNO3/c1-2-13-28-19-7-8-20-22(15-19)29-23(24(20)27)14-17-9-11-26(12-10-17)16-18-5-3-4-6-21(18)25/h3-12,14-15H,2,13,16H2,1H3/q+1/b23-14-
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n/an/a 50n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325200
PNG
((Z)-1-(4-Fluorobenzyl)-4-((6-ethoxy-3-oxobenzofura...)
Show SMILES CCOc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C23H19FNO3/c1-2-27-19-7-8-20-21(14-19)28-22(23(20)26)13-16-9-11-25(12-10-16)15-17-3-5-18(24)6-4-17/h3-14H,2,15H2,1H3/q+1/b22-13-
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n/an/a 51n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325192
PNG
((Z)-1-(3-Fluorobenzyl)-4-((6-methoxy-3-oxobenzofur...)
Show SMILES COc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2cccc(F)c2)cc1
Show InChI InChI=1S/C22H17FNO3/c1-26-18-5-6-19-20(13-18)27-21(22(19)25)12-15-7-9-24(10-8-15)14-16-3-2-4-17(23)11-16/h2-13H,14H2,1H3/q+1/b21-12-
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n/an/a 60n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325197
PNG
((Z)-1-Benzyl-4-((6-ethoxy-3-oxobenzofuran-2(3H)-yl...)
Show SMILES CCOc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2ccccc2)cc1
Show InChI InChI=1S/C23H20NO3/c1-2-26-19-8-9-20-21(15-19)27-22(23(20)25)14-17-10-12-24(13-11-17)16-18-6-4-3-5-7-18/h3-15H,2,16H2,1H3/q+1/b22-14-
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n/an/a 63n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325194
PNG
((Z)-1-(2-Methylbenzyl)-4-((6-methoxy-3-oxobenzofur...)
Show SMILES COc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2ccccc2C)cc1
Show InChI InChI=1S/C23H20NO3/c1-16-5-3-4-6-18(16)15-24-11-9-17(10-12-24)13-22-23(25)20-8-7-19(26-2)14-21(20)27-22/h3-14H,15H2,1-2H3/q+1/b22-13-
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n/an/a 68n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325207
PNG
((Z)-1-(4-Fluorobenzyl)-4-((6-propoxy-3-oxobenzofur...)
Show SMILES CCCOc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C24H21FNO3/c1-2-13-28-20-7-8-21-22(15-20)29-23(24(21)27)14-17-9-11-26(12-10-17)16-18-3-5-19(25)6-4-18/h3-12,14-15H,2,13,16H2,1H3/q+1/b23-14-
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n/an/a 68n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325204
PNG
((Z)-1-Benzyl-4-((6-propoxy-3-oxobenzofuran-2(3H)-y...)
Show SMILES CCCOc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2ccccc2)cc1
Show InChI InChI=1S/C24H22NO3/c1-2-14-27-20-8-9-21-22(16-20)28-23(24(21)26)15-18-10-12-25(13-11-18)17-19-6-4-3-5-7-19/h3-13,15-16H,2,14,17H2,1H3/q+1/b23-15-
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n/an/a 80n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325206
PNG
((Z)-1-(3-Fluorobenzyl)-4-((6-propoxy-3-oxobenzofur...)
Show SMILES CCCOc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2cccc(F)c2)cc1
Show InChI InChI=1S/C24H21FNO3/c1-2-12-28-20-6-7-21-22(15-20)29-23(24(21)27)14-17-8-10-26(11-9-17)16-18-4-3-5-19(25)13-18/h3-11,13-15H,2,12,16H2,1H3/q+1/b23-14-
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n/an/a 107n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325195
PNG
((Z)-1-(3-Methylbenzyl)-4-((6-methoxy-3-oxobenzofur...)
Show SMILES COc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2cccc(C)c2)cc1
Show InChI InChI=1S/C23H20NO3/c1-16-4-3-5-18(12-16)15-24-10-8-17(9-11-24)13-22-23(25)20-7-6-19(26-2)14-21(20)27-22/h3-14H,15H2,1-2H3/q+1/b22-13-
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n/an/a 123n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325209
PNG
((Z)-1-(3-Methylbenzyl)-4-((6-propoxy-3-oxobenzofur...)
Show SMILES CCCOc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2cccc(C)c2)cc1
Show InChI InChI=1S/C25H24NO3/c1-3-13-28-21-7-8-22-23(16-21)29-24(25(22)27)15-19-9-11-26(12-10-19)17-20-6-4-5-18(2)14-20/h4-12,14-16H,3,13,17H2,1-2H3/q+1/b24-15-
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Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325208
PNG
((Z)-1-(2-Methylbenzyl)-4-((6-propoxy-3-oxobenzofur...)
Show SMILES CCCOc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2ccccc2C)cc1
Show InChI InChI=1S/C25H24NO3/c1-3-14-28-21-8-9-22-23(16-21)29-24(25(22)27)15-19-10-12-26(13-11-19)17-20-7-5-4-6-18(20)2/h4-13,15-16H,3,14,17H2,1-2H3/q+1/b24-15-
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Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325202
PNG
((Z)-1-(3-Methylbenzyl)-4-((6-ethoxy-3-oxobenzofura...)
Show SMILES CCOc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2cccc(C)c2)cc1
Show InChI InChI=1S/C24H22NO3/c1-3-27-20-7-8-21-22(15-20)28-23(24(21)26)14-18-9-11-25(12-10-18)16-19-6-4-5-17(2)13-19/h4-15H,3,16H2,1-2H3/q+1/b23-14-
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Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325196
PNG
((Z)-1-(4-Methylbenzyl)-4-((6-methoxy-3-oxobenzofur...)
Show SMILES COc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2ccc(C)cc2)cc1
Show InChI InChI=1S/C23H20NO3/c1-16-3-5-18(6-4-16)15-24-11-9-17(10-12-24)13-22-23(25)20-8-7-19(26-2)14-21(20)27-22/h3-14H,15H2,1-2H3/q+1/b22-13-
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Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325201
PNG
((Z)-1-(2-Methylbenzyl)-4-((6-ethoxy-3-oxobenzofura...)
Show SMILES CCOc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2ccccc2C)cc1
Show InChI InChI=1S/C24H22NO3/c1-3-27-20-8-9-21-22(15-20)28-23(24(21)26)14-18-10-12-25(13-11-18)16-19-7-5-4-6-17(19)2/h4-15H,3,16H2,1-2H3/q+1/b23-14-
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n/an/a 546n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325210
PNG
((Z)-1-(4-Methylbenzyl)-4-((6-propoxy-3-oxobenzofur...)
Show SMILES CCCOc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2ccc(C)cc2)cc1
Show InChI InChI=1S/C25H24NO3/c1-3-14-28-21-8-9-22-23(16-21)29-24(25(22)27)15-19-10-12-26(13-11-19)17-20-6-4-18(2)5-7-20/h4-13,15-16H,3,14,17H2,1-2H3/q+1/b24-15-
UniProtKB/SwissProt

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PubMed
n/an/a 612n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50325203
PNG
((Z)-1-(4-Methylbenzyl)-4-((6-ethoxy-3-oxobenzofura...)
Show SMILES CCOc1ccc2C(=O)\C(Oc2c1)=C\c1cc[n+](Cc2ccc(C)cc2)cc1
Show InChI InChI=1S/C24H22NO3/c1-3-27-20-8-9-21-22(15-20)28-23(24(21)26)14-18-10-12-25(13-11-18)16-19-6-4-17(2)5-7-19/h4-15H,3,16H2,1-2H3/q+1/b23-14-
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 790n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 6360-6 (2010)


Article DOI: 10.1016/j.bmc.2010.07.012
BindingDB Entry DOI: 10.7270/Q22807TN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%