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BDBM50343530 5,7-dichloro-4-((3-(4-methoxyphenylthio)benzyl)(methyl)amino)quinoline-2-carboxylic acid::CHEMBL1774309

SMILES: COc1ccc(Sc2cccc(CN(C)c3cc(nc4cc(Cl)cc(Cl)c34)C(O)=O)c2)cc1

InChI Key: InChIKey=FUUIYLWURGZBJB-UHFFFAOYSA-N

Data: 1 KI  12 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50343530   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM50343530
PNG
(5,7-dichloro-4-((3-(4-methoxyphenylthio)benzyl)(me...)
Show SMILES COc1ccc(Sc2cccc(CN(C)c3cc(nc4cc(Cl)cc(Cl)c34)C(O)=O)c2)cc1
Show InChI InChI=1S/C25H20Cl2N2O3S/c1-29(23-13-22(25(30)31)28-21-12-16(26)11-20(27)24(21)23)14-15-4-3-5-19(10-15)33-18-8-6-17(32-2)7-9-18/h3-13H,14H2,1-2H3,(H,30,31)
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5.53E+3n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Competitive inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) as...


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens)
BDBM50343530
PNG
(5,7-dichloro-4-((3-(4-methoxyphenylthio)benzyl)(me...)
Show SMILES COc1ccc(Sc2cccc(CN(C)c3cc(nc4cc(Cl)cc(Cl)c34)C(O)=O)c2)cc1
Show InChI InChI=1S/C25H20Cl2N2O3S/c1-29(23-13-22(25(30)31)28-21-12-16(26)11-20(27)24(21)23)14-15-4-3-5-19(10-15)33-18-8-6-17(32-2)7-9-18/h3-13H,14H2,1-2H3,(H,30,31)
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n/an/a 6.06E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) assessed as reduction in pNPP hydrolysis


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase MEG2 (PTP-Meg2)


(Homo sapiens (Human))
BDBM50343530
PNG
(5,7-dichloro-4-((3-(4-methoxyphenylthio)benzyl)(me...)
Show SMILES COc1ccc(Sc2cccc(CN(C)c3cc(nc4cc(Cl)cc(Cl)c34)C(O)=O)c2)cc1
Show InChI InChI=1S/C25H20Cl2N2O3S/c1-29(23-13-22(25(30)31)28-21-12-16(26)11-20(27)24(21)23)14-15-4-3-5-19(10-15)33-18-8-6-17(32-2)7-9-18/h3-13H,14H2,1-2H3,(H,30,31)
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n/an/a 6.61E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of MEG2 (unknown origin) assessed as reduction in pNPP hydrolysis


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50343530
PNG
(5,7-dichloro-4-((3-(4-methoxyphenylthio)benzyl)(me...)
Show SMILES COc1ccc(Sc2cccc(CN(C)c3cc(nc4cc(Cl)cc(Cl)c34)C(O)=O)c2)cc1
Show InChI InChI=1S/C25H20Cl2N2O3S/c1-29(23-13-22(25(30)31)28-21-12-16(26)11-20(27)24(21)23)14-15-4-3-5-19(10-15)33-18-8-6-17(32-2)7-9-18/h3-13H,14H2,1-2H3,(H,30,31)
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n/an/a 3.88E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as reduction in pNPP hydrolysis


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase (VHR)


(Homo sapiens (human))
BDBM50343530
PNG
(5,7-dichloro-4-((3-(4-methoxyphenylthio)benzyl)(me...)
Show SMILES COc1ccc(Sc2cccc(CN(C)c3cc(nc4cc(Cl)cc(Cl)c34)C(O)=O)c2)cc1
Show InChI InChI=1S/C25H20Cl2N2O3S/c1-29(23-13-22(25(30)31)28-21-12-16(26)11-20(27)24(21)23)14-15-4-3-5-19(10-15)33-18-8-6-17(32-2)7-9-18/h3-13H,14H2,1-2H3,(H,30,31)
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n/an/a 5.07E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of VHR (unknown origin) assessed as reduction in pNPP hydrolysis


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair
Protein phosphatase Slingshot homolog 2


(Homo sapiens)
BDBM50343530
PNG
(5,7-dichloro-4-((3-(4-methoxyphenylthio)benzyl)(me...)
Show SMILES COc1ccc(Sc2cccc(CN(C)c3cc(nc4cc(Cl)cc(Cl)c34)C(O)=O)c2)cc1
Show InChI InChI=1S/C25H20Cl2N2O3S/c1-29(23-13-22(25(30)31)28-21-12-16(26)11-20(27)24(21)23)14-15-4-3-5-19(10-15)33-18-8-6-17(32-2)7-9-18/h3-13H,14H2,1-2H3,(H,30,31)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of SSH2 (unknown origin) assessed as reduction in pNPP hydrolysis


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50343530
PNG
(5,7-dichloro-4-((3-(4-methoxyphenylthio)benzyl)(me...)
Show SMILES COc1ccc(Sc2cccc(CN(C)c3cc(nc4cc(Cl)cc(Cl)c34)C(O)=O)c2)cc1
Show InChI InChI=1S/C25H20Cl2N2O3S/c1-29(23-13-22(25(30)31)28-21-12-16(26)11-20(27)24(21)23)14-15-4-3-5-19(10-15)33-18-8-6-17(32-2)7-9-18/h3-13H,14H2,1-2H3,(H,30,31)
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
More data for this
Ligand-Target Pair
Protein phosphatase 1G


(Homo sapiens)
BDBM50343530
PNG
(5,7-dichloro-4-((3-(4-methoxyphenylthio)benzyl)(me...)
Show SMILES COc1ccc(Sc2cccc(CN(C)c3cc(nc4cc(Cl)cc(Cl)c34)C(O)=O)c2)cc1
Show InChI InChI=1S/C25H20Cl2N2O3S/c1-29(23-13-22(25(30)31)28-21-12-16(26)11-20(27)24(21)23)14-15-4-3-5-19(10-15)33-18-8-6-17(32-2)7-9-18/h3-13H,14H2,1-2H3,(H,30,31)
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n/an/a 7.48E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of PPM1G (unknown origin) assessed as reduction in pNPP hydrolysis


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM50343530
PNG
(5,7-dichloro-4-((3-(4-methoxyphenylthio)benzyl)(me...)
Show SMILES COc1ccc(Sc2cccc(CN(C)c3cc(nc4cc(Cl)cc(Cl)c34)C(O)=O)c2)cc1
Show InChI InChI=1S/C25H20Cl2N2O3S/c1-29(23-13-22(25(30)31)28-21-12-16(26)11-20(27)24(21)23)14-15-4-3-5-19(10-15)33-18-8-6-17(32-2)7-9-18/h3-13H,14H2,1-2H3,(H,30,31)
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n/an/a 3.80E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of KDM5A (unknown origin) using substrate peptide/ascorbate/2-OG/ Fe(2) as substrate preincubated for 15 mins followed by addition of subs...


Bioorg Med Chem Lett 26: 2284-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.048
BindingDB Entry DOI: 10.7270/Q2XP76TS
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50343530
PNG
(5,7-dichloro-4-((3-(4-methoxyphenylthio)benzyl)(me...)
Show SMILES COc1ccc(Sc2cccc(CN(C)c3cc(nc4cc(Cl)cc(Cl)c34)C(O)=O)c2)cc1
Show InChI InChI=1S/C25H20Cl2N2O3S/c1-29(23-13-22(25(30)31)28-21-12-16(26)11-20(27)24(21)23)14-15-4-3-5-19(10-15)33-18-8-6-17(32-2)7-9-18/h3-13H,14H2,1-2H3,(H,30,31)
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n/an/a 5.20E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LO in cell-free system assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50343530
PNG
(5,7-dichloro-4-((3-(4-methoxyphenylthio)benzyl)(me...)
Show SMILES COc1ccc(Sc2cccc(CN(C)c3cc(nc4cc(Cl)cc(Cl)c34)C(O)=O)c2)cc1
Show InChI InChI=1S/C25H20Cl2N2O3S/c1-29(23-13-22(25(30)31)28-21-12-16(26)11-20(27)24(21)23)14-15-4-3-5-19(10-15)33-18-8-6-17(32-2)7-9-18/h3-13H,14H2,1-2H3,(H,30,31)
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n/an/a 850n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 18


(Homo sapiens)
BDBM50343530
PNG
(5,7-dichloro-4-((3-(4-methoxyphenylthio)benzyl)(me...)
Show SMILES COc1ccc(Sc2cccc(CN(C)c3cc(nc4cc(Cl)cc(Cl)c34)C(O)=O)c2)cc1
Show InChI InChI=1S/C25H20Cl2N2O3S/c1-29(23-13-22(25(30)31)28-21-12-16(26)11-20(27)24(21)23)14-15-4-3-5-19(10-15)33-18-8-6-17(32-2)7-9-18/h3-13H,14H2,1-2H3,(H,30,31)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of PTPN18 (unknown origin) assessed as reduction in pNPP hydrolysis


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair
Protein phosphatase 2C alpha


(Homo sapiens)
BDBM50343530
PNG
(5,7-dichloro-4-((3-(4-methoxyphenylthio)benzyl)(me...)
Show SMILES COc1ccc(Sc2cccc(CN(C)c3cc(nc4cc(Cl)cc(Cl)c34)C(O)=O)c2)cc1
Show InChI InChI=1S/C25H20Cl2N2O3S/c1-29(23-13-22(25(30)31)28-21-12-16(26)11-20(27)24(21)23)14-15-4-3-5-19(10-15)33-18-8-6-17(32-2)7-9-18/h3-13H,14H2,1-2H3,(H,30,31)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of PPM1A (unknown origin) assessed as reduction in pNPP hydrolysis


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair