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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50009378   
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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM60927
PNG
(1-anilinonaphthalene-8-sulfonic acid | 8-Anilino-1...)
Show SMILES OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12
Show InChI InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Shanghai Jiao-Tong University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of p38alpha (unknown origin) using biotinylated maltose peptide as substrate after 60 mins

J Med Chem 62: 6405-6421 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01749
BindingDB Entry DOI: 10.7270/Q2C53Q9M
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 12


(Homo sapiens (Human))		BDBM60927
PNG
(1-anilinonaphthalene-8-sulfonic acid | 8-Anilino-1...)
Show SMILES OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12
Show InChI InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Shanghai Jiao-Tong University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of p38gamma (unknown origin) using biotinylated maltose peptide as substrate after 60 mins

J Med Chem 62: 6405-6421 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01749
BindingDB Entry DOI: 10.7270/Q2C53Q9M
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11


(Homo sapiens (Human))		BDBM60927
PNG
(1-anilinonaphthalene-8-sulfonic acid | 8-Anilino-1...)
Show SMILES OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12
Show InChI InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Shanghai Jiao-Tong University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of p38beta (unknown origin) using biotinylated maltose peptide as substrate after 60 mins

J Med Chem 62: 6405-6421 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01749
BindingDB Entry DOI: 10.7270/Q2C53Q9M
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Homo sapiens (Human))		BDBM60927
PNG
(1-anilinonaphthalene-8-sulfonic acid | 8-Anilino-1...)
Show SMILES OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12
Show InChI InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Shanghai Jiao-Tong University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of p38delta (unknown origin) using biotinylated maltose peptide as substrate after 60 mins

J Med Chem 62: 6405-6421 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01749
BindingDB Entry DOI: 10.7270/Q2C53Q9M
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM52006
PNG
(2-(2-aminocarbonylsulfanylethanoylamino)benzoic ac...)
Show SMILES NC(=O)SCC(=O)Nc1ccccc1C(O)=O
Show InChI InChI=1S/C10H10N2O4S/c11-10(16)17-5-8(13)12-7-4-2-1-3-6(7)9(14)15/h1-4H,5H2,(H2,11,16)(H,12,13)(H,14,15)
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n/an/a 8.00E+4n/an/an/an/an/an/a



Shanghai Jiao-Tong University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

J Med Chem 62: 6405-6421 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01749
BindingDB Entry DOI: 10.7270/Q2C53Q9M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
NAD-dependent protein deacylase sirtuin-6


(Homo sapiens (Human))		BDBM50528218
PNG
(CHEMBL4551664)
Show SMILES COC(=O)c1cc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)ccc1S(=O)(=O)Nc1cc(Br)c(F)cc1C
Show InChI InChI=1S/C21H16BrCl2FN2O6S2/c1-11-5-18(25)17(22)10-19(11)27-35(31,32)20-4-3-14(9-16(20)21(28)33-2)26-34(29,30)15-7-12(23)6-13(24)8-15/h3-10,26-27H,1-2H3
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n/an/an/an/a 1.03E+4n/an/an/an/a



Shanghai Jiao-Tong University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of SIRT6 (unknown origin)

J Med Chem 62: 6405-6421 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01749
BindingDB Entry DOI: 10.7270/Q2C53Q9M
More data for this
Ligand-Target Pair
NAD-dependent protein deacylase sirtuin-6


(Homo sapiens (Human))		BDBM50528217
PNG
(CHEMBL4538188)
Show SMILES Brc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C22H17BrN2O4S2/c23-17-8-12-19(13-9-17)30(26,27)24-18-10-14-20(15-11-18)31(28,29)25-22-7-3-5-16-4-1-2-6-21(16)22/h1-15,24-25H
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n/an/an/an/a 1.74E+5n/an/an/an/a



Shanghai Jiao-Tong University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of SIRT6 (unknown origin)

J Med Chem 62: 6405-6421 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01749
BindingDB Entry DOI: 10.7270/Q2C53Q9M
More data for this
Ligand-Target Pair
NAD-dependent protein deacylase sirtuin-6


(Homo sapiens (Human))		BDBM50528216
PNG
(CHEMBL4440358)
Show SMILES Cc1cc(F)c(Br)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1C(O)=O
Show InChI InChI=1S/C20H14BrCl2FN2O6S2/c1-10-4-17(24)16(21)9-18(10)26-34(31,32)19-3-2-13(8-15(19)20(27)28)25-33(29,30)14-6-11(22)5-12(23)7-14/h2-9,25-26H,1H3,(H,27,28)
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n/an/an/an/a 5.70E+3n/an/an/an/a



Shanghai Jiao-Tong University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of SIRT6 (unknown origin)

J Med Chem 62: 6405-6421 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01749
BindingDB Entry DOI: 10.7270/Q2C53Q9M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50528215
PNG
(CHEMBL4562495)
Show SMILES C\C(=N/NC(=O)c1cccs1)c1ccc(O)cc1O
Show InChI InChI=1S/C13H12N2O3S/c1-8(10-5-4-9(16)7-11(10)17)14-15-13(18)12-3-2-6-19-12/h2-7,16-17H,1H3,(H,15,18)/b14-8+
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n/an/an/a 3.22E+3n/an/an/an/an/a



Shanghai Jiao-Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to STAT3 CCD (unknown origin)

J Med Chem 62: 6405-6421 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01749
BindingDB Entry DOI: 10.7270/Q2C53Q9M
More data for this
Ligand-Target Pair
NAD-dependent protein deacylase sirtuin-6


(Homo sapiens (Human))		BDBM50528214
PNG
(CHEMBL4592529)
Show SMILES COc1ccc(c(Cl)c1Cl)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H15Cl2F3N2O5S2/c1-32-16-9-10-17(19(22)18(16)21)34(30,31)26-13-5-7-15(8-6-13)33(28,29)27-14-4-2-3-12(11-14)20(23,24)25/h2-11,26-27H,1H3
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n/an/an/an/a 2.18E+5n/an/an/an/a



Shanghai Jiao-Tong University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of SIRT6 (unknown origin)

J Med Chem 62: 6405-6421 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01749
BindingDB Entry DOI: 10.7270/Q2C53Q9M
More data for this
Ligand-Target Pair
Phospholipid hydroperoxide glutathione peroxidase


(Homo sapiens)		BDBM50528219
PNG
(CHEMBL1230164)
Show SMILES FC(F)(F)c1cccc(c1)-c1n[nH]c2[nH]c(=O)cc(c12)C(F)(F)F
Show InChI InChI=1S/C14H7F6N3O/c15-13(16,17)7-3-1-2-6(4-7)11-10-8(14(18,19)20)5-9(24)21-12(10)23-22-11/h1-5H,(H2,21,22,23,24)
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n/an/an/a 6.30E+4n/an/an/an/an/a



Shanghai Jiao-Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to GPX4 (unknown origin)

J Med Chem 62: 6405-6421 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01749
BindingDB Entry DOI: 10.7270/Q2C53Q9M
More data for this
Ligand-Target Pair