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Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'heo' and Initial = 'ys'   
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 beta


(Homo sapiens (Human))		BDBM50220373
PNG
(2-(2,4-DICHLORO-PHENYL)-7-HYDROXY-1H-BENZOIMIDAZOL...)
Show SMILES CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc([nH]c23)-c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C23H20Cl2N4O4S/c1-34(32,33)29-15-5-2-13(3-6-15)10-11-26-23(31)17-8-9-19(30)21-20(17)27-22(28-21)16-7-4-14(24)12-18(16)25/h2-9,12,29-30H,10-11H2,1H3,(H,26,31)(H,27,28)
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n/an/a 15n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta at 5 uM

Bioorg Med Chem Lett 17: 5686-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.056
BindingDB Entry DOI: 10.7270/Q2HH6JT3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50220369
PNG
(CHEMBL399140 | N-(4-(methylsulfonamido)phenethyl)-...)
Show SMILES CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc([nH]c23)-c2ccccc2)cc1
Show InChI InChI=1S/C23H22N4O4S/c1-32(30,31)27-17-9-7-15(8-10-17)13-14-24-23(29)18-11-12-19(28)21-20(18)25-22(26-21)16-5-3-2-4-6-16/h2-12,27-28H,13-14H2,1H3,(H,24,29)(H,25,26)
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n/an/a 25n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta at 5 uM

Bioorg Med Chem Lett 17: 5686-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.056
BindingDB Entry DOI: 10.7270/Q2HH6JT3
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50220370
PNG
(3-(1-methylindol-3-yl)-4-[3-(2-aminoethoxy)phenyl]...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cccc(OCCN)c2)c2ccccc12 |t:4|
Show InChI InChI=1S/C21H19N3O3/c1-24-12-16(15-7-2-3-8-17(15)24)19-18(20(25)23-21(19)26)13-5-4-6-14(11-13)27-10-9-22/h2-8,11-12H,9-10,22H2,1H3,(H,23,25,26)
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n/an/a 70n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta at 5 uM

Bioorg Med Chem Lett 17: 5686-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.056
BindingDB Entry DOI: 10.7270/Q2HH6JT3
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))		BDBM50144206
PNG
((1S,2R,5S)-5-(6-Amino-purin-9-yl)-4-fluoro-3-hydro...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1[C@H](O)[C@H](O)C(CO)=C1F |c:19|
Show InChI InChI=1S/C11H12FN5O3/c12-5-4(1-18)8(19)9(20)7(5)17-3-16-6-10(13)14-2-15-11(6)17/h2-3,7-9,18-20H,1H2,(H2,13,14,15)/t7-,8-,9+/m1/s1
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n/an/a 480n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human placental AdoHcy hydrolase expressed in Escherichia coli JM109

J Med Chem 54: 930-8 (2011)


Article DOI: 10.1021/jm1010836
BindingDB Entry DOI: 10.7270/Q2D50N8H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50220372
PNG
(7-hydroxy-N-phenethyl-2-phenyl-1H-benzo[d]imidazol...)
Show SMILES Oc1ccc(C(=O)NCCc2ccccc2)c2[nH]c(nc12)-c1ccccc1
Show InChI InChI=1S/C22H19N3O2/c26-18-12-11-17(22(27)23-14-13-15-7-3-1-4-8-15)19-20(18)25-21(24-19)16-9-5-2-6-10-16/h1-12,26H,13-14H2,(H,23,27)(H,24,25)
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n/an/a 580n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta at 5 uM

Bioorg Med Chem Lett 17: 5686-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.056
BindingDB Entry DOI: 10.7270/Q2HH6JT3
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))		BDBM50006222
PNG
((1S,2R,5R)-5-(6-Amino-purin-9-yl)-3-hydroxymethyl-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C(CO)[C@@H](O)[C@H]1O |r,t:13|
Show InChI InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1
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n/an/a 870n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human placental AdoHcy hydrolase expressed in Escherichia coli JM109

J Med Chem 54: 930-8 (2011)


Article DOI: 10.1021/jm1010836
BindingDB Entry DOI: 10.7270/Q2D50N8H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50220374
PNG
(CHEMBL250714 | N-benzyl-7-hydroxy-2-phenyl-1H-benz...)
Show SMILES Oc1ccc(C(=O)NCc2ccccc2)c2[nH]c(nc12)-c1ccccc1
Show InChI InChI=1S/C21H17N3O2/c25-17-12-11-16(21(26)22-13-14-7-3-1-4-8-14)18-19(17)24-20(23-18)15-9-5-2-6-10-15/h1-12,25H,13H2,(H,22,26)(H,23,24)
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n/an/a 870n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta at 5 uM

Bioorg Med Chem Lett 17: 5686-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.056
BindingDB Entry DOI: 10.7270/Q2HH6JT3
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50220371
PNG
(2-(2,4-dichlorophenyl)-7-hydroxy-N-phenethyl-1H-be...)
Show SMILES Oc1ccc(C(=O)NCCc2ccccc2)c2[nH]c(nc12)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C22H17Cl2N3O2/c23-14-6-7-15(17(24)12-14)21-26-19-16(8-9-18(28)20(19)27-21)22(29)25-11-10-13-4-2-1-3-5-13/h1-9,12,28H,10-11H2,(H,25,29)(H,26,27)
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n/an/a 1.00E+3n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta at 5 uM

Bioorg Med Chem Lett 17: 5686-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.056
BindingDB Entry DOI: 10.7270/Q2HH6JT3
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))		BDBM50006215
PNG
((1'R,2'S,3'R)-9-(2',3'-dihydroxycyclopent-4'-enyl)...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C[C@@H](O)[C@H]1O |c:13|
Show InChI InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6-,8+/m1/s1
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n/an/a 5.83E+3n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human placental AdoHcy hydrolase expressed in Escherichia coli JM109

J Med Chem 54: 930-8 (2011)


Article DOI: 10.1021/jm1010836
BindingDB Entry DOI: 10.7270/Q2D50N8H
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))		BDBM50144205
PNG
((1S,2R,5S)-5-(6-Amino-purin-9-yl)-4-fluoro-cyclope...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1[C@H](O)[C@H](O)C=C1F |c:17|
Show InChI InChI=1S/C10H10FN5O2/c11-4-1-5(17)8(18)7(4)16-3-15-6-9(12)13-2-14-10(6)16/h1-3,5,7-8,17-18H,(H2,12,13,14)/t5-,7-,8-/m1/s1
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n/an/a 7.67E+3n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human placental AdoHcy hydrolase expressed in Escherichia coli JM109

J Med Chem 54: 930-8 (2011)


Article DOI: 10.1021/jm1010836
BindingDB Entry DOI: 10.7270/Q2D50N8H
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))		BDBM50336547
PNG
(5-(6-Aminopurin-9-yl)-4-chloro-3-hydroxymethylcycl...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1[C@H](O)[C@H](O)C(CO)=C1Cl |r,c:19|
Show InChI InChI=1S/C11H12ClN5O3/c12-5-4(1-18)8(19)9(20)7(5)17-3-16-6-10(13)14-2-15-11(6)17/h2-3,7-9,18-20H,1H2,(H2,13,14,15)/t7-,8-,9+/m1/s1
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n/an/a 3.65E+4n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human placental AdoHcy hydrolase expressed in Escherichia coli JM109

J Med Chem 54: 930-8 (2011)


Article DOI: 10.1021/jm1010836
BindingDB Entry DOI: 10.7270/Q2D50N8H
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))		BDBM50336548
PNG
(5-(6-Aminopurin-9-yl)-4-bromo-3-hydroxymethyl-cycl...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1[C@H](O)[C@H](O)C(CO)=C1Br |r,c:19|
Show InChI InChI=1S/C11H12BrN5O3/c12-5-4(1-18)8(19)9(20)7(5)17-3-16-6-10(13)14-2-15-11(6)17/h2-3,7-9,18-20H,1H2,(H2,13,14,15)/t7-,8-,9+/m1/s1
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n/an/a 6.02E+4n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human placental AdoHcy hydrolase expressed in Escherichia coli JM109

J Med Chem 54: 930-8 (2011)


Article DOI: 10.1021/jm1010836
BindingDB Entry DOI: 10.7270/Q2D50N8H
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))		BDBM50336551
PNG
(5-(6-Aminopurin-9-yl)-4-bromocyclopent-3-ene-1,2-d...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1[C@H](O)[C@H](O)C=C1Br |r,c:17|
Show InChI InChI=1S/C10H10BrN5O2/c11-4-1-5(17)8(18)7(4)16-3-15-6-9(12)13-2-14-10(6)16/h1-3,5,7-8,17-18H,(H2,12,13,14)/t5-,7-,8-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human placental AdoHcy hydrolase expressed in Escherichia coli JM109

J Med Chem 54: 930-8 (2011)


Article DOI: 10.1021/jm1010836
BindingDB Entry DOI: 10.7270/Q2D50N8H
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))		BDBM50336550
PNG
(5-(6-Aminopurin-9-yl)-4-chlorocyclopent-3-ene-1,2-...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1[C@H](O)[C@H](O)C=C1Cl |r,c:17|
Show InChI InChI=1S/C10H10ClN5O2/c11-4-1-5(17)8(18)7(4)16-3-15-6-9(12)13-2-14-10(6)16/h1-3,5,7-8,17-18H,(H2,12,13,14)/t5-,7-,8-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human placental AdoHcy hydrolase expressed in Escherichia coli JM109

J Med Chem 54: 930-8 (2011)


Article DOI: 10.1021/jm1010836
BindingDB Entry DOI: 10.7270/Q2D50N8H
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))		BDBM50336552
PNG
(5-(6-Aminopurin-9-yl)-4-iodocyclopent-3-ene-1,2-di...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1[C@H](O)[C@H](O)C=C1I |r,c:17|
Show InChI InChI=1S/C10H10IN5O2/c11-4-1-5(17)8(18)7(4)16-3-15-6-9(12)13-2-14-10(6)16/h1-3,5,7-8,17-18H,(H2,12,13,14)/t5-,7-,8-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human placental AdoHcy hydrolase expressed in Escherichia coli JM109

J Med Chem 54: 930-8 (2011)


Article DOI: 10.1021/jm1010836
BindingDB Entry DOI: 10.7270/Q2D50N8H
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))		BDBM50336549
PNG
(5-(6-Aminopurin-9-yl)-4-iodo-3-hydroxymethylcyclop...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1[C@H](O)[C@H](O)C(CO)=C1I |r,c:19|
Show InChI InChI=1S/C11H12IN5O3/c12-5-4(1-18)8(19)9(20)7(5)17-3-16-6-10(13)14-2-15-11(6)17/h2-3,7-9,18-20H,1H2,(H2,13,14,15)/t7-,8-,9+/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human placental AdoHcy hydrolase expressed in Escherichia coli JM109

J Med Chem 54: 930-8 (2011)


Article DOI: 10.1021/jm1010836
BindingDB Entry DOI: 10.7270/Q2D50N8H
More data for this
Ligand-Target Pair