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11 similar compounds to monomer 50206451

Compile data set for download or QSAR
Wt: 476.5
BDBM50141481
Wt: 502.5
BDBM50141499
Wt: 460.5
BDBM50141511
Wt: 490.5
BDBM50141512
Wt: 490.5
BDBM50141531
Wt: 414.2
BDBM50206455
Wt: 394.8
BDBM50206466
Wt: 374.4
BDBM50206470
Wt: 394.8
BDBM50206471
Wt: 428.8
BDBM50206473
Wt: 427.3
BDBM50206475

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50141481,50141499,50141511,50141512,50141531,50206455,50206466,50206470,50206471,50206473,50206475   
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
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206470
PNG
(CHEMBL3930972)
Show SMILES Cc1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1
Show InChI InChI=1S/C22H18N2O2S/c1-16-9-11-17(12-10-16)14-20-21(25)24(15-19-8-5-13-26-19)22(27-20)23-18-6-3-2-4-7-18/h2-14H,15H2,1H3/b20-14-,23-22-
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2.82E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206466
PNG
(CHEMBL3986107)
Show SMILES Clc1cccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)c1
Show InChI InChI=1S/C21H15ClN2O2S/c22-16-7-4-6-15(12-16)13-19-20(25)24(14-18-10-5-11-26-18)21(27-19)23-17-8-2-1-3-9-17/h1-13H,14H2/b19-13-,23-21-
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3.16E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206471
PNG
(CHEMBL3968932)
Show SMILES Clc1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1
Show InChI InChI=1S/C21H15ClN2O2S/c22-16-10-8-15(9-11-16)13-19-20(25)24(14-18-7-4-12-26-18)21(27-19)23-17-5-2-1-3-6-17/h1-13H,14H2/b19-13-,23-21-
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6.23E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens (Human))
BDBM50141512
PNG
((E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-pheny...)
Show SMILES COc1ccc(C(=O)\C=C\c2cc(-c3cc4ccccc4s3)c(OC)cc2OC)c(OC)c1OC
Show InChI InChI=1S/C28H26O6S/c1-30-22-13-11-19(27(33-4)28(22)34-5)21(29)12-10-17-14-20(24(32-3)16-23(17)31-2)26-15-18-8-6-7-9-25(18)35-26/h6-16H,1-5H3/b12-10+
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n/an/a 8.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Bioorg Med Chem Lett 14: 1513-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.021
BindingDB Entry DOI: 10.7270/Q2028QZK
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens (Human))
BDBM50141531
PNG
((E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-pheny...)
Show SMILES COc1cc(OC)c(cc1\C=C\C(=O)c1cc(OC)c(OC)c(OC)c1)-c1cc2ccccc2s1
Show InChI InChI=1S/C28H26O6S/c1-30-22-16-23(31-2)20(27-15-18-8-6-7-9-26(18)35-27)12-17(22)10-11-21(29)19-13-24(32-3)28(34-5)25(14-19)33-4/h6-16H,1-5H3/b11-10+
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n/an/a 5.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Bioorg Med Chem Lett 14: 1513-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.021
BindingDB Entry DOI: 10.7270/Q2028QZK
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50206475
PNG
(CHEMBL3913789)
Show SMILES Cl.NC(=N)N\N=C\c1ccc(cc1)-c1ccc(\C=N\Nc2ccccc2Cl)cc1
Show InChI InChI=1S/C21H19ClN6.ClH/c22-19-3-1-2-4-20(19)27-25-13-15-5-9-17(10-6-15)18-11-7-16(8-12-18)14-26-28-21(23)24;/h1-14,27H,(H4,23,24,28);1H/b25-13+,26-14+;
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n/an/a 1.14E+3n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes


Bioorg Med Chem 25: 58-66 (2017)


Article DOI: 10.1016/j.bmc.2016.10.009
BindingDB Entry DOI: 10.7270/Q2T155NW
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50206473
PNG
(CHEMBL3923854)
Show SMILES Cl.NC(=N)N\N=C\c1ccc(cc1)-c1ccc(\C=N\Nc2ccc(F)cc2F)cc1
Show InChI InChI=1S/C21H18F2N6.ClH/c22-18-9-10-20(19(23)11-18)28-26-12-14-1-5-16(6-2-14)17-7-3-15(4-8-17)13-27-29-21(24)25;/h1-13,28H,(H4,24,25,29);1H/b26-12+,27-13+;
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n/an/a 2.24E+3n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes


Bioorg Med Chem 25: 58-66 (2017)


Article DOI: 10.1016/j.bmc.2016.10.009
BindingDB Entry DOI: 10.7270/Q2T155NW
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens (Human))
BDBM50141511
PNG
((E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-pheny...)
Show SMILES COc1ccc(cc1OC)C(=O)\C=C\c1cc(-c2cc3ccccc3s2)c(OC)cc1OC
Show InChI InChI=1S/C27H24O5S/c1-29-22-12-10-17(14-25(22)32-4)21(28)11-9-18-13-20(24(31-3)16-23(18)30-2)27-15-19-7-5-6-8-26(19)33-27/h5-16H,1-4H3/b11-9+
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n/an/a 1.10E+4n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Bioorg Med Chem Lett 14: 1513-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.021
BindingDB Entry DOI: 10.7270/Q2028QZK
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens (Human))
BDBM50141499
PNG
(2-{4-[(E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy...)
Show SMILES COc1cc(OC)c(cc1\C=C\C(=O)c1ccc(OC(C)(C)C(O)=O)cc1)-c1cc2ccccc2s1
Show InChI InChI=1S/C29H26O6S/c1-29(2,28(31)32)35-21-12-9-18(10-13-21)23(30)14-11-19-15-22(25(34-4)17-24(19)33-3)27-16-20-7-5-6-8-26(20)36-27/h5-17H,1-4H3,(H,31,32)/b14-11+
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n/an/a 6.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Bioorg Med Chem Lett 14: 1513-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.021
BindingDB Entry DOI: 10.7270/Q2028QZK
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens (Human))
BDBM50141481
PNG
((E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-pheny...)
Show SMILES COc1cc(OC)c(cc1\C=C\C(=O)c1cc(OC)c(O)c(OC)c1)-c1cc2ccccc2s1
Show InChI InChI=1S/C27H24O6S/c1-30-21-15-22(31-2)19(26-14-17-7-5-6-8-25(17)34-26)11-16(21)9-10-20(28)18-12-23(32-3)27(29)24(13-18)33-4/h5-15,29H,1-4H3/b10-9+
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n/an/a 1.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Bioorg Med Chem Lett 14: 1513-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.021
BindingDB Entry DOI: 10.7270/Q2028QZK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50206455
PNG
(CHEMBL3922258)
Show SMILES NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)c(Br)c1
Show InChI InChI=1S/C14H12BrN3O3S2/c15-11-8-10(23(16,20)21)6-7-12(11)17-14(22)18-13(19)9-4-2-1-3-5-9/h1-8H,(H2,16,20,21)(H2,17,18,19,22)
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n/an/an/a 6.90E+3n/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Binding affinity to NT-647 labeled PLK1 polo-box domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) by microscale thermophoresis bas...


Eur J Med Chem 124: 229-236 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.043
BindingDB Entry DOI: 10.7270/Q22F7QFW
More data for this
Ligand-Target Pair