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Compile Data Set for Download or QSAR

Found 342 hits with Last Name = 'dou' and Initial = 'x'   
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
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496902
PNG
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C
Show InChI InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
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 3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114508
BindingDB Entry DOI: 10.7270/Q2PR8119
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50197093
PNG
(CHEMBL3959018)
Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3nnn[nH]3)c(-c3ccccc3)c2c1
Show InChI InChI=1S/C21H19ClN6/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20-24-26-27-25-20)21(23-17)28-11-5-2-6-12-28/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,24,25,26,27)
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 87n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468379
PNG
(CHEMBL4295114)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cc(ccc1F)C(O)=O
Show InChI InChI=1S/C18H14FNO5S/c1-25-16-8-9-17(13-5-3-2-4-12(13)16)26(23,24)20-15-10-11(18(21)22)6-7-14(15)19/h2-10,20H,1H3,(H,21,22)
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 200n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468371
PNG
(CHEMBL4283424)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1ccc(F)c(c1)C(O)=O
Show InChI InChI=1S/C18H14FNO5S/c1-25-16-8-9-17(13-5-3-2-4-12(13)16)26(23,24)20-11-6-7-15(19)14(10-11)18(21)22/h2-10,20H,1H3,(H,21,22)
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 210n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468377
PNG
(CHEMBL4280127)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cc(C(O)=O)c(F)cc1F
Show InChI InChI=1S/C18H13F2NO5S/c1-26-16-6-7-17(11-5-3-2-4-10(11)16)27(24,25)21-15-8-12(18(22)23)13(19)9-14(15)20/h2-9,21H,1H3,(H,22,23)
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 230n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468360
PNG
(CHEMBL4280900)
Show SMILES CCc1c(c(nn1-c1ccccc1-c1ccccc1OCC(O)=O)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C31H26N2O3/c1-2-26-30(22-13-5-3-6-14-22)31(23-15-7-4-8-16-23)32-33(26)27-19-11-9-17-24(27)25-18-10-12-20-28(25)36-21-29(34)35/h3-20H,2,21H2,1H3,(H,34,35)
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 350n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468359
PNG
(CHEMBL4285684)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C18H15NO5S/c1-24-16-9-10-17(15-8-3-2-7-14(15)16)25(22,23)19-13-6-4-5-12(11-13)18(20)21/h2-11,19H,1H3,(H,20,21)
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 400n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468369
PNG
(CHEMBL4282996)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cccc(CCC(O)=O)c1
Show InChI InChI=1S/C20H19NO5S/c1-26-18-10-11-19(17-8-3-2-7-16(17)18)27(24,25)21-15-6-4-5-14(13-15)9-12-20(22)23/h2-8,10-11,13,21H,9,12H2,1H3,(H,22,23)
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 580n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468366
PNG
(CHEMBL4292481)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)NCCCCC(O)=O
Show InChI InChI=1S/C16H19NO5S/c1-22-14-9-10-15(13-7-3-2-6-12(13)14)23(20,21)17-11-5-4-8-16(18)19/h2-3,6-7,9-10,17H,4-5,8,11H2,1H3,(H,18,19)
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 590n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468385
PNG
(CHEMBL4278392)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C19H17NO5S/c1-25-17-10-11-18(16-5-3-2-4-15(16)17)26(23,24)20-12-13-6-8-14(9-7-13)19(21)22/h2-11,20H,12H2,1H3,(H,21,22)
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 760n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468386
PNG
(CHEMBL4284461)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cc(Cl)cc(c1)C(O)=O
Show InChI InChI=1S/C18H14ClNO5S/c1-25-16-6-7-17(15-5-3-2-4-14(15)16)26(23,24)20-13-9-11(18(21)22)8-12(19)10-13/h2-10,20H,1H3,(H,21,22)
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 820n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468382
PNG
(CHEMBL4293529)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cccc(CC(O)=O)c1
Show InChI InChI=1S/C19H17NO5S/c1-25-17-9-10-18(16-8-3-2-7-15(16)17)26(23,24)20-14-6-4-5-13(11-14)12-19(21)22/h2-11,20H,12H2,1H3,(H,21,22)
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 840n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468358
PNG
(CHEMBL4280730)
Show SMILES Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NCCCCC(O)=O
Show InChI InChI=1S/C16H25NO4S/c1-10-11(2)13(4)16(14(5)12(10)3)22(20,21)17-9-7-6-8-15(18)19/h17H,6-9H2,1-5H3,(H,18,19)
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 910n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468374
PNG
(CHEMBL4279007)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cc(ccc1Cl)C(O)=O
Show InChI InChI=1S/C18H14ClNO5S/c1-25-16-8-9-17(13-5-3-2-4-12(13)16)26(23,24)20-15-10-11(18(21)22)6-7-14(15)19/h2-10,20H,1H3,(H,21,22)
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 930n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468373
PNG
(CHEMBL4286775)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cc(F)cc(c1)C(O)=O
Show InChI InChI=1S/C18H14FNO5S/c1-25-16-6-7-17(15-5-3-2-4-14(15)16)26(23,24)20-13-9-11(18(21)22)8-12(19)10-13/h2-10,20H,1H3,(H,21,22)
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 1.15E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468365
PNG
(CHEMBL4285291)
Show SMILES OC(=O)CCCCNS(=O)(=O)c1ccc(Br)c2ccccc12
Show InChI InChI=1S/C15H16BrNO4S/c16-13-8-9-14(12-6-2-1-5-11(12)13)22(20,21)17-10-4-3-7-15(18)19/h1-2,5-6,8-9,17H,3-4,7,10H2,(H,18,19)
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 1.16E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468362
PNG
(CHEMBL4289194)
Show SMILES OC(=O)CCCCNS(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C11H13Cl2NO4S/c12-8-5-9(13)7-10(6-8)19(17,18)14-4-2-1-3-11(15)16/h5-7,14H,1-4H2,(H,15,16)
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 1.19E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468389
PNG
(CHEMBL4281855)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C18H15NO5S/c1-24-16-10-11-17(15-5-3-2-4-14(15)16)25(22,23)19-13-8-6-12(7-9-13)18(20)21/h2-11,19H,1H3,(H,20,21)
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 1.28E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50319701
PNG
(2-(2-(3,5-dichlorophenylamino)-2-oxoethylthio)acet...)
Show SMILES OC(=O)CSCC(=O)Nc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C10H9Cl2NO3S/c11-6-1-7(12)3-8(2-6)13-9(14)4-17-5-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)
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 1.66E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468367
PNG
(CHEMBL4289068)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C19H17NO5S/c1-25-17-10-11-18(16-5-3-2-4-15(16)17)26(23,24)20-14-8-6-13(7-9-14)12-19(21)22/h2-11,20H,12H2,1H3,(H,21,22)
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 1.67E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468388
PNG
(CHEMBL4277336)
Show SMILES OC(=O)CCCCNS(=O)(=O)c1ccc(Cl)c2ccccc12
Show InChI InChI=1S/C15H16ClNO4S/c16-13-8-9-14(12-6-2-1-5-11(12)13)22(20,21)17-10-4-3-7-15(18)19/h1-2,5-6,8-9,17H,3-4,7,10H2,(H,18,19)
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 1.85E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468381
PNG
(CHEMBL4286617)
Show SMILES Cc1cc(C)c(C)c(c1C)S(=O)(=O)NCCCCC(O)=O
Show InChI InChI=1S/C15H23NO4S/c1-10-9-11(2)13(4)15(12(10)3)21(19,20)16-8-6-5-7-14(17)18/h9,16H,5-8H2,1-4H3,(H,17,18)
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 1.95E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468368
PNG
(CHEMBL4279523)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)NCc1cccc(c1)C(O)=O
Show InChI InChI=1S/C19H17NO5S/c1-25-17-9-10-18(16-8-3-2-7-15(16)17)26(23,24)20-12-13-5-4-6-14(11-13)19(21)22/h2-11,20H,12H2,1H3,(H,21,22)
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 2.12E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468364
PNG
(CHEMBL4288633)
Show SMILES OC(=O)CCCCNS(=O)(=O)c1ccc(F)c2ccccc12
Show InChI InChI=1S/C15H16FNO4S/c16-13-8-9-14(12-6-2-1-5-11(12)13)22(20,21)17-10-4-3-7-15(18)19/h1-2,5-6,8-9,17H,3-4,7,10H2,(H,18,19)
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 2.16E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468361
PNG
(CHEMBL4292619)
Show SMILES OC(=O)CCCNS(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C10H11Cl2NO4S/c11-7-4-8(12)6-9(5-7)18(16,17)13-3-1-2-10(14)15/h4-6,13H,1-3H2,(H,14,15)
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 2.55E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468380
PNG
(CHEMBL4294524)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)NCCCCC(O)=O
Show InChI InChI=1S/C14H21NO4S/c1-10-8-11(2)14(12(3)9-10)20(18,19)15-7-5-4-6-13(16)17/h8-9,15H,4-7H2,1-3H3,(H,16,17)
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 2.69E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468375
PNG
(CHEMBL4286939)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cc(ccc1C)C(O)=O
Show InChI InChI=1S/C19H17NO5S/c1-12-7-8-13(19(21)22)11-16(12)20-26(23,24)18-10-9-17(25-2)14-5-3-4-6-15(14)18/h3-11,20H,1-2H3,(H,21,22)
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 2.76E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468384
PNG
(CHEMBL4288136)
Show SMILES OC(=O)CCCNC(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C11H11Cl2NO3/c12-8-4-7(5-9(13)6-8)11(17)14-3-1-2-10(15)16/h4-6H,1-3H2,(H,14,17)(H,15,16)
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 4.32E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468363
PNG
(CHEMBL4281331)
Show SMILES OC(=O)CCCCCNS(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C12H15Cl2NO4S/c13-9-6-10(14)8-11(7-9)20(18,19)15-5-3-1-2-4-12(16)17/h6-8,15H,1-5H2,(H,16,17)
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 4.84E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468383
PNG
(CHEMBL4282481)
Show SMILES COc1ccc(cc1NS(=O)(=O)c1ccc(OC)c2ccccc12)C(O)=O
Show InChI InChI=1S/C19H17NO6S/c1-25-16-9-10-18(14-6-4-3-5-13(14)16)27(23,24)20-15-11-12(19(21)22)7-8-17(15)26-2/h3-11,20H,1-2H3,(H,21,22)
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Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468372
PNG
(CHEMBL4294676)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1ccc(C)c(c1)C(O)=O
Show InChI InChI=1S/C19H17NO5S/c1-12-7-8-13(11-16(12)19(21)22)20-26(23,24)18-10-9-17(25-2)14-5-3-4-6-15(14)18/h3-11,20H,1-2H3,(H,21,22)
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Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468376
PNG
(CHEMBL4290351)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C17H14N2O5S/c1-24-14-6-7-15(13-5-3-2-4-12(13)14)25(22,23)19-16-10-11(17(20)21)8-9-18-16/h2-10H,1H3,(H,18,19)(H,20,21)
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Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468392
PNG
(CHEMBL4290764)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cncc(c1)C(O)=O
Show InChI InChI=1S/C17H14N2O5S/c1-24-15-6-7-16(14-5-3-2-4-13(14)15)25(22,23)19-12-8-11(17(20)21)9-18-10-12/h2-10,19H,1H3,(H,20,21)
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Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468391
PNG
(CHEMBL4291264)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cccc(C(O)=O)c1C
Show InChI InChI=1S/C19H17NO5S/c1-12-13(19(21)22)8-5-9-16(12)20-26(23,24)18-11-10-17(25-2)14-6-3-4-7-15(14)18/h3-11,20H,1-2H3,(H,21,22)
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Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468390
PNG
(CHEMBL4290187)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)NC(C)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C20H19NO5S/c1-13(14-6-5-7-15(12-14)20(22)23)21-27(24,25)19-11-10-18(26-2)16-8-3-4-9-17(16)19/h3-13,21H,1-2H3,(H,22,23)
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Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468387
PNG
(CHEMBL4284742)
Show SMILES OC(=O)CCNS(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C9H9Cl2NO4S/c10-6-3-7(11)5-8(4-6)17(15,16)12-2-1-9(13)14/h3-5,12H,1-2H2,(H,13,14)
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 6.51E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468378
PNG
(CHEMBL4294166)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1ccc(F)c(C(O)=O)c1F
Show InChI InChI=1S/C18H13F2NO5S/c1-26-14-8-9-15(11-5-3-2-4-10(11)14)27(24,25)21-13-7-6-12(19)16(17(13)20)18(22)23/h2-9,21H,1H3,(H,22,23)
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 7.38E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair
Fatty acid-binding protein, adipocyte


(Homo sapiens (Human))		BDBM50468370
PNG
(CHEMBL4293576)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cccc(C(O)=O)c1F
Show InChI InChI=1S/C18H14FNO5S/c1-25-15-9-10-16(12-6-3-2-5-11(12)15)26(23,24)20-14-8-4-7-13(17(14)19)18(21)22/h2-10,20H,1H3,(H,21,22)
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 7.75E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay

Eur J Med Chem 154: 44-59 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine-protein kinase ATM


(Homo sapiens (Human))		BDBM245474
PNG
(US9428503, 1)
Show SMILES CN(C)CCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCOCC4)c3c2c1
Show InChI InChI=1S/C26H31N5O3/c1-29(2)11-4-12-34-24-8-6-19(16-28-24)18-5-7-22-21(15-18)25-23(17-27-22)30(3)26(32)31(25)20-9-13-33-14-10-20/h5-8,15-17,20H,4,9-14H2,1-3H3
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n/an/a 0.580n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114196
BindingDB Entry DOI: 10.7270/Q27P93GM
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))		BDBM50565800
PNG
(Azd-1390 | Azd1390)
Show SMILES CC(C)n1c2c(cnc3cc(F)c(cc23)-c2ccc(OCCCN3CCCCC3)nc2)n(C)c1=O
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n/an/a 0.780n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114196
BindingDB Entry DOI: 10.7270/Q27P93GM
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50150699
PNG
(3-(9-fluoro-2-(piperidine-1-carbonyl)-1,2,3,4-tetr...)
Show SMILES Fc1cc2CN(CCn3cc(C4=C(C(=O)NC4=O)c4cnc5ccccn45)c(c1)c23)C(=O)N1CCCCC1 |t:11|
Show InChI InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
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n/an/a 0.900n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured in presence of [gamma-33P]ATP by radiometric assay

Eur J Med Chem 171: 221-234 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.039
BindingDB Entry DOI: 10.7270/Q2VH5S4R
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 alpha


(Homo sapiens (Human))		BDBM50150699
PNG
(3-(9-fluoro-2-(piperidine-1-carbonyl)-1,2,3,4-tetr...)
Show SMILES Fc1cc2CN(CCn3cc(C4=C(C(=O)NC4=O)c4cnc5ccccn45)c(c1)c23)C(=O)N1CCCCC1 |t:11|
Show InChI InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
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Peking University

Curated by ChEMBL


Assay Description
Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by ...

Eur J Med Chem 171: 221-234 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.039
BindingDB Entry DOI: 10.7270/Q2VH5S4R
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50150699
PNG
(3-(9-fluoro-2-(piperidine-1-carbonyl)-1,2,3,4-tetr...)
Show SMILES Fc1cc2CN(CCn3cc(C4=C(C(=O)NC4=O)c4cnc5ccccn45)c(c1)c23)C(=O)N1CCCCC1 |t:11|
Show InChI InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
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n/an/a 1.30n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human GSK-3beta H350L mutant (2 to end residues) at 10 uM using phospho GS2 peptide as substrate after 40 mins by [gamma-33ATP] radiome...

Eur J Med Chem 171: 221-234 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.039
BindingDB Entry DOI: 10.7270/Q2VH5S4R
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 alpha


(Homo sapiens (Human))		BDBM50150699
PNG
(3-(9-fluoro-2-(piperidine-1-carbonyl)-1,2,3,4-tetr...)
Show SMILES Fc1cc2CN(CCn3cc(C4=C(C(=O)NC4=O)c4cnc5ccccn45)c(c1)c23)C(=O)N1CCCCC1 |t:11|
Show InChI InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
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n/an/a 1.5n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human GSK-3alpha using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured in presence of [gamma-33P]ATP by radiometric assay

Eur J Med Chem 171: 221-234 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.039
BindingDB Entry DOI: 10.7270/Q2VH5S4R
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50452725
PNG
(CHEMBL1230134)
Show SMILES COc1ccc(cc1)-n1cnc2ccc(cc12)-c1n[nH]c(=S)o1
Show InChI InChI=1S/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23)
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n/an/a 2.30n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation count...

Bioorg Med Chem Lett 28: 160-166 (2018)


Article DOI: 10.1016/j.bmcl.2017.11.036
BindingDB Entry DOI: 10.7270/Q2NG4T7X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50452729
PNG
(CHEMBL1231352)
Show SMILES CN(C)c1nc2CCCn3cc(C4=C(C(=O)NC4=O)c4cn(CCCCc1cc2)c1ccccc41)c1ccccc31 |t:12|
Show InChI InChI=1S/C34H33N5O2/c1-37(2)32-22-10-7-8-18-38-20-26(24-12-3-5-14-28(24)38)30-31(34(41)36-33(30)40)27-21-39(29-15-6-4-13-25(27)29)19-9-11-23(35-32)17-16-22/h3-6,12-17,20-21H,7-11,18-19H2,1-2H3,(H,36,40,41)
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n/an/a 3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation count...

Bioorg Med Chem Lett 28: 160-166 (2018)


Article DOI: 10.1016/j.bmcl.2017.11.036
BindingDB Entry DOI: 10.7270/Q2NG4T7X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50452728
PNG
(CHEMBL4213175)
Show SMILES COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C16H16N4O3/c1-23-13-5-6-17-9-12(13)19-16(22)11-4-7-18-14(8-11)20-15(21)10-2-3-10/h4-10H,2-3H2,1H3,(H,19,22)(H,18,20,21)
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n/an/a 3.40n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation count...

Bioorg Med Chem Lett 28: 160-166 (2018)


Article DOI: 10.1016/j.bmcl.2017.11.036
BindingDB Entry DOI: 10.7270/Q2NG4T7X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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n/an/a 4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation count...

Bioorg Med Chem Lett 28: 160-166 (2018)


Article DOI: 10.1016/j.bmcl.2017.11.036
BindingDB Entry DOI: 10.7270/Q2NG4T7X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50386929
PNG
(CHEMBL2048674)
Show SMILES O=C(Nc1cccnc1)c1ccnc2nc([nH]c12)-c1ccsc1
Show InChI InChI=1S/C16H11N5OS/c22-16(19-11-2-1-5-17-8-11)12-3-6-18-15-13(12)20-14(21-15)10-4-7-23-9-10/h1-9H,(H,19,22)(H,18,20,21)
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n/an/a 13n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation count...

Bioorg Med Chem Lett 28: 160-166 (2018)


Article DOI: 10.1016/j.bmcl.2017.11.036
BindingDB Entry DOI: 10.7270/Q2NG4T7X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(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 |r|
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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n/an/a 15n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation count...

Bioorg Med Chem Lett 28: 160-166 (2018)


Article DOI: 10.1016/j.bmcl.2017.11.036
BindingDB Entry DOI: 10.7270/Q2NG4T7X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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