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PubMed code 26804375

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
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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PubMed
n/an/a 60n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189387
PNG
(3-((1-(2-chlorophenyl)-1H-1,2,3-triazol-4-yl)methy...)
Show SMILES Clc1ccccc1-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C15H10ClN5O2/c16-11-4-1-2-5-12(11)21-9-10(18-19-21)8-20-14-13(23-15(20)22)6-3-7-17-14/h1-7,9H,8H2
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n/an/a 190n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189384
PNG
(3-((1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)methyl)...)
Show SMILES O=c1oc2cccnc2n1Cc1cn(nn1)-c1cccnc1
Show InChI InChI=1S/C14H10N6O2/c21-14-19(13-12(22-14)4-2-6-16-13)8-10-9-20(18-17-10)11-3-1-5-15-7-11/h1-7,9H,8H2
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n/an/a 230n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189386
PNG
(3-((1-(2-bromophenyl)-1H-1,2,3-triazol-4-yl)methyl...)
Show SMILES Brc1ccccc1-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C15H10BrN5O2/c16-11-4-1-2-5-12(11)21-9-10(18-19-21)8-20-14-13(23-15(20)22)6-3-7-17-14/h1-7,9H,8H2
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n/an/a 310n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189389
PNG
(3-((1-(2-fluorophenyl)-1H-1,2,3-triazol-4-yl)methy...)
Show SMILES Fc1ccccc1-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C15H10FN5O2/c16-11-4-1-2-5-12(11)21-9-10(18-19-21)8-20-14-13(23-15(20)22)6-3-7-17-14/h1-7,9H,8H2
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n/an/a 370n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189394
PNG
(3-((1-o-tolyl-1H-1,2,3-triazol-4-yl)methyl)oxazolo...)
Show SMILES Cc1ccccc1-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C16H13N5O2/c1-11-5-2-3-6-13(11)21-10-12(18-19-21)9-20-15-14(23-16(20)22)7-4-8-17-15/h2-8,10H,9H2,1H3
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n/an/a 650n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189397
PNG
(3-((1-(2-methoxyphenyl)-1H-1,2,3-triazol-4-yl)meth...)
Show SMILES COc1ccccc1-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C16H13N5O3/c1-23-13-6-3-2-5-12(13)21-10-11(18-19-21)9-20-15-14(24-16(20)22)7-4-8-17-15/h2-8,10H,9H2,1H3
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n/an/a 740n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189385
PNG
(3-((1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl)methy...)
Show SMILES Fc1ccc(cc1)-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C15H10FN5O2/c16-10-3-5-12(6-4-10)21-9-11(18-19-21)8-20-14-13(23-15(20)22)2-1-7-17-14/h1-7,9H,8H2
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n/an/a 2.49E+3n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189383
PNG
(3-((1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)methy...)
Show SMILES Clc1ccc(cc1)-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C15H10ClN5O2/c16-10-3-5-12(6-4-10)21-9-11(18-19-21)8-20-14-13(23-15(20)22)2-1-7-17-14/h1-7,9H,8H2
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n/an/a 5.73E+3n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189392
PNG
(3-((1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl)meth...)
Show SMILES COc1ccc(cc1)-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C16H13N5O3/c1-23-13-6-4-12(5-7-13)21-10-11(18-19-21)9-20-15-14(24-16(20)22)3-2-8-17-15/h2-8,10H,9H2,1H3
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n/an/a 8.45E+3n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189382
PNG
(3-((1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl)methyl...)
Show SMILES Brc1ccc(cc1)-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C15H10BrN5O2/c16-10-3-5-12(6-4-10)21-9-11(18-19-21)8-20-14-13(23-15(20)22)2-1-7-17-14/h1-7,9H,8H2
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n/an/a 8.64E+3n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189381
PNG
(3-((1-phenyl-1H-1,2,3-triazol-4-yl)methyl)oxazolo[...)
Show SMILES O=c1oc2cccnc2n1Cc1cn(nn1)-c1ccccc1
Show InChI InChI=1S/C15H11N5O2/c21-15-19(14-13(22-15)7-4-8-16-14)9-11-10-20(18-17-11)12-5-2-1-3-6-12/h1-8,10H,9H2
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n/an/a 1.01E+4n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189398
PNG
(3-((1-(2,4-dichlorophenyl)-1H-1,2,3-triazol-4-yl)m...)
Show SMILES Clc1ccc(c(Cl)c1)-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C15H9Cl2N5O2/c16-9-3-4-12(11(17)6-9)22-8-10(19-20-22)7-21-14-13(24-15(21)23)2-1-5-18-14/h1-6,8H,7H2
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n/an/a 1.08E+4n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189400
PNG
(3-((1-(2-chloropyridin-3-yl)-1H-1,2,3-triazol-4-yl...)
Show SMILES Clc1ncccc1-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C14H9ClN6O2/c15-12-10(3-1-5-16-12)21-8-9(18-19-21)7-20-13-11(23-14(20)22)4-2-6-17-13/h1-6,8H,7H2
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n/an/a 1.10E+4n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189399
PNG
(3-((1-(3,4-dichlorophenyl)-1H-1,2,3-triazol-4-yl)m...)
Show SMILES Clc1ccc(cc1Cl)-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C15H9Cl2N5O2/c16-11-4-3-10(6-12(11)17)22-8-9(19-20-22)7-21-14-13(24-15(21)23)2-1-5-18-14/h1-6,8H,7H2
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n/an/a 1.26E+4n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189388
PNG
(3-((1-(4-ethylphenyl)-1H-1,2,3-triazol-4-yl)methyl...)
Show SMILES CCc1ccc(cc1)-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C17H15N5O2/c1-2-12-5-7-14(8-6-12)22-11-13(19-20-22)10-21-16-15(24-17(21)23)4-3-9-18-16/h3-9,11H,2,10H2,1H3
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n/an/a 1.27E+4n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189395
PNG
(3-((1-(3-nitrophenyl)-1H-1,2,3-triazol-4-yl)methyl...)
Show SMILES [O-][N+](=O)c1cccc(c1)-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C15H10N6O4/c22-15-19(14-13(25-15)5-2-6-16-14)8-10-9-20(18-17-10)11-3-1-4-12(7-11)21(23)24/h1-7,9H,8H2
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n/an/a 1.56E+4n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189396
PNG
(3-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl)methyl...)
Show SMILES [O-][N+](=O)c1ccc(cc1)-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C15H10N6O4/c22-15-19(14-13(25-15)2-1-7-16-14)8-10-9-20(18-17-10)11-3-5-12(6-4-11)21(23)24/h1-7,9H,8H2
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n/an/a 1.71E+4n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189393
PNG
(3-((1-(4-tert-butylphenyl)-1H-1,2,3-triazol-4-yl)m...)
Show SMILES CC(C)(C)c1ccc(cc1)-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C19H19N5O2/c1-19(2,3)13-6-8-15(9-7-13)24-12-14(21-22-24)11-23-17-16(26-18(23)25)5-4-10-20-17/h4-10,12H,11H2,1-3H3
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n/an/a 2.35E+4n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189391
PNG
(3-((1-(3-chlorophenyl)-1H-1,2,3-triazol-4-yl)methy...)
Show SMILES Clc1cccc(c1)-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C15H10ClN5O2/c16-10-3-1-4-12(7-10)21-9-11(18-19-21)8-20-14-13(23-15(20)22)5-2-6-17-14/h1-7,9H,8H2
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n/an/a 2.84E+4n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189401
PNG
(3-((1-(4-ethoxyphenyl)-1H-1,2,3-triazol-4-yl)methy...)
Show SMILES CCOc1ccc(cc1)-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C17H15N5O3/c1-2-24-14-7-5-13(6-8-14)22-11-12(19-20-22)10-21-16-15(25-17(21)23)4-3-9-18-16/h3-9,11H,2,10H2,1H3
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n/an/a 3.73E+4n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM189390
PNG
(3-((1-(3,4-dimethylphenyl)-1H-1,2,3-triazol-4-yl)m...)
Show SMILES Cc1ccc(cc1C)-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C17H15N5O2/c1-11-5-6-14(8-12(11)2)22-10-13(19-20-22)9-21-16-15(24-17(21)23)4-3-7-18-16/h3-8,10H,9H2,1-2H3
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n/an/a 4.01E+4n/an/an/an/an/an/a



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 L of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%