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6 similar compounds to monomer 50251172

Compile data set for download or QSAR
Wt: 387.4
BDBM50251156
Wt: 387.4
BDBM50251157
Wt: 417.4
BDBM50251158
Wt: 417.3
BDBM50251166
Wt: 447.4
BDBM50251171
Wt: 477.4
BDBM50251173

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50251156,50251157,50251158,50251166,50251171,50251173   
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
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50251158
PNG
(2-[(3,4,5-Trimethoxy-phenyl)amino]-3-phenyl-5,7-di...)
Show SMILES COc1cc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc(OC)c1OC
Show InChI InChI=1S/C23H23N5O3/c1-29-18-11-15(12-19(30-2)22(18)31-3)26-23-20(13-7-5-4-6-8-13)28-21-16(25)9-14(24)10-17(21)27-23/h4-12H,24-25H2,1-3H3,(H,26,27)
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100n/an/an/an/an/an/an/an/a



Università degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase


Eur J Med Chem 43: 189-203 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.035
BindingDB Entry DOI: 10.7270/Q27P8Z43
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50251156
PNG
(2-[(3,5-Dimethoxy-phenyl)amino]-3-phenyl-5,7-diami...)
Show SMILES COc1cc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc(OC)c1
Show InChI InChI=1S/C22H21N5O2/c1-28-16-10-15(11-17(12-16)29-2)25-22-20(13-6-4-3-5-7-13)27-21-18(24)8-14(23)9-19(21)26-22/h3-12H,23-24H2,1-2H3,(H,25,26)
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600n/an/an/an/an/an/an/an/a



Università degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase


Eur J Med Chem 43: 189-203 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.035
BindingDB Entry DOI: 10.7270/Q27P8Z43
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50251166
PNG
(2-[(4-Methoxy-phenyl)amino]-3-phenyl-5,7-dinitroqu...)
Show SMILES COc1ccc(Nc2nc3cc(cc([N+]([O-])=O)c3nc2-c2ccccc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C21H15N5O5/c1-31-16-9-7-14(8-10-16)22-21-19(13-5-3-2-4-6-13)24-20-17(23-21)11-15(25(27)28)12-18(20)26(29)30/h2-12H,1H3,(H,22,23)
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700n/an/an/an/an/an/an/an/a



Università degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase


Eur J Med Chem 43: 189-203 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.035
BindingDB Entry DOI: 10.7270/Q27P8Z43
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50251171
PNG
(2-[(3,5-Dimethoxy-phenyl)amino]-3-phenyl-5,7-dinit...)
Show SMILES COc1cc(Nc2nc3cc(cc([N+]([O-])=O)c3nc2-c2ccccc2)[N+]([O-])=O)cc(OC)c1
Show InChI InChI=1S/C22H17N5O6/c1-32-16-8-14(9-17(12-16)33-2)23-22-20(13-6-4-3-5-7-13)25-21-18(24-22)10-15(26(28)29)11-19(21)27(30)31/h3-12H,1-2H3,(H,23,24)
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PubMed
6.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei thymidylate synthase


Eur J Med Chem 43: 189-203 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.035
BindingDB Entry DOI: 10.7270/Q27P8Z43
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50251157
PNG
(2-[(3,4-Dimethoxy-phenyl)amino]-3-phenyl-5,7-diami...)
Show SMILES COc1ccc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1OC
Show InChI InChI=1S/C22H21N5O2/c1-28-18-9-8-15(12-19(18)29-2)25-22-20(13-6-4-3-5-7-13)27-21-16(24)10-14(23)11-17(21)26-22/h3-12H,23-24H2,1-2H3,(H,25,26)
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Article
PubMed
6.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei thymidylate synthase


Eur J Med Chem 43: 189-203 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.035
BindingDB Entry DOI: 10.7270/Q27P8Z43
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50251166
PNG
(2-[(4-Methoxy-phenyl)amino]-3-phenyl-5,7-dinitroqu...)
Show SMILES COc1ccc(Nc2nc3cc(cc([N+]([O-])=O)c3nc2-c2ccccc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C21H15N5O5/c1-31-16-9-7-14(8-10-16)22-21-19(13-5-3-2-4-6-13)24-20-17(23-21)11-15(25(27)28)12-18(20)26(29)30/h2-12H,1H3,(H,22,23)
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Article
PubMed
8.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei thymidylate synthase


Eur J Med Chem 43: 189-203 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.035
BindingDB Entry DOI: 10.7270/Q27P8Z43
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50251173
PNG
(2-[(3,4,5-Trimethoxy-phenyl)amino]-3-phenyl-5,7-di...)
Show SMILES COc1cc(Nc2nc3cc(cc([N+]([O-])=O)c3nc2-c2ccccc2)[N+]([O-])=O)cc(OC)c1OC
Show InChI InChI=1S/C23H19N5O7/c1-33-18-9-14(10-19(34-2)22(18)35-3)24-23-20(13-7-5-4-6-8-13)26-21-16(25-23)11-15(27(29)30)12-17(21)28(31)32/h4-12H,1-3H3,(H,24,25)
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Article
PubMed
1.10E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei thymidylate synthase


Eur J Med Chem 43: 189-203 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.035
BindingDB Entry DOI: 10.7270/Q27P8Z43
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50251171
PNG
(2-[(3,5-Dimethoxy-phenyl)amino]-3-phenyl-5,7-dinit...)
Show SMILES COc1cc(Nc2nc3cc(cc([N+]([O-])=O)c3nc2-c2ccccc2)[N+]([O-])=O)cc(OC)c1
Show InChI InChI=1S/C22H17N5O6/c1-32-16-8-14(9-17(12-16)33-2)23-22-20(13-6-4-3-5-7-13)25-21-18(24-22)10-15(26(28)29)11-19(21)27(30)31/h3-12H,1-2H3,(H,23,24)
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Article
PubMed
1.50E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase


Eur J Med Chem 43: 189-203 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.035
BindingDB Entry DOI: 10.7270/Q27P8Z43
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50251173
PNG
(2-[(3,4,5-Trimethoxy-phenyl)amino]-3-phenyl-5,7-di...)
Show SMILES COc1cc(Nc2nc3cc(cc([N+]([O-])=O)c3nc2-c2ccccc2)[N+]([O-])=O)cc(OC)c1OC
Show InChI InChI=1S/C23H19N5O7/c1-33-18-9-14(10-19(34-2)22(18)35-3)24-23-20(13-7-5-4-6-8-13)26-21-16(25-23)11-15(27(29)30)12-17(21)28(31)32/h4-12H,1-3H3,(H,24,25)
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Article
PubMed
2.10E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase


Eur J Med Chem 43: 189-203 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.035
BindingDB Entry DOI: 10.7270/Q27P8Z43
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50251156
PNG
(2-[(3,5-Dimethoxy-phenyl)amino]-3-phenyl-5,7-diami...)
Show SMILES COc1cc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc(OC)c1
Show InChI InChI=1S/C22H21N5O2/c1-28-16-10-15(11-17(12-16)29-2)25-22-20(13-6-4-3-5-7-13)27-21-18(24)8-14(23)9-19(21)26-22/h3-12H,23-24H2,1-2H3,(H,25,26)
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PubMed
2.50E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase


Eur J Med Chem 43: 189-203 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.035
BindingDB Entry DOI: 10.7270/Q27P8Z43
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50251158
PNG
(2-[(3,4,5-Trimethoxy-phenyl)amino]-3-phenyl-5,7-di...)
Show SMILES COc1cc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc(OC)c1OC
Show InChI InChI=1S/C23H23N5O3/c1-29-18-11-15(12-19(30-2)22(18)31-3)26-23-20(13-7-5-4-6-8-13)28-21-16(25)9-14(24)10-17(21)27-23/h4-12H,24-25H2,1-3H3,(H,26,27)
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PubMed
5.10E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase


Eur J Med Chem 43: 189-203 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.035
BindingDB Entry DOI: 10.7270/Q27P8Z43
More data for this
Ligand-Target Pair