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9 similar compounds to monomer 50040861

Compile data set for download or QSAR
Wt: 488.4
BDBM50012504
Wt: 464.4
BDBM50012514
Wt: 450.4
BDBM50012521
Wt: 466.4
BDBM50014521
Wt: 480.5
BDBM50014524
Wt: 490.5
BDBM50014526
Wt: 514.5
BDBM50040859
Wt: 502.5
BDBM50040864
Wt: 488.4
BDBM50040865

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50012504,50012514,50012521,50014521,50014524,50014526,50040859,50040864,50040865   
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
Thymidylate synthase


(Homo sapiens (Human))
BDBM50040865
PNG
((S)-2-{4-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quin...)
Show SMILES Cc1nc2ccc3ccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1
Show InChI InChI=1S/C26H24N4O6/c1-14-28-20-9-6-16-3-2-15(12-19(16)23(20)25(34)29-14)13-27-18-7-4-17(5-8-18)24(33)30-21(26(35)36)10-11-22(31)32/h2-9,12,21,27H,10-11,13H2,1H3,(H,30,33)(H,31,32)(H,35,36)(H,28,29,34)/t21-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli.


J Med Chem 37: 838-44 (1994)


Article DOI: 10.1021/jm00032a019
BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50040859
PNG
((S)-2-{5-[Methyl-(3-methyl-1-oxo-1,2-dihydro-benzo...)
Show SMILES CN(Cc1ccc2ccc3nc(C)[nH]c(=O)c3c2c1)c1ccc2C(=O)N(Cc2c1)[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C28H26N4O6/c1-15-29-22-8-5-17-4-3-16(11-21(17)25(22)26(35)30-15)13-31(2)19-6-7-20-18(12-19)14-32(27(20)36)23(28(37)38)9-10-24(33)34/h3-8,11-12,23H,9-10,13-14H2,1-2H3,(H,33,34)(H,37,38)(H,29,30,35)/t23-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli


J Med Chem 37: 838-44 (1994)


Article DOI: 10.1021/jm00032a019
BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50040864
PNG
((S)-2-{4-[Methyl-(3-methyl-1-oxo-1,2-dihydro-benzo...)
Show SMILES CN(Cc1ccc2ccc3nc(C)[nH]c(=O)c3c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C27H26N4O6/c1-15-28-21-10-7-17-4-3-16(13-20(17)24(21)26(35)29-15)14-31(2)19-8-5-18(6-9-19)25(34)30-22(27(36)37)11-12-23(32)33/h3-10,13,22H,11-12,14H2,1-2H3,(H,30,34)(H,32,33)(H,36,37)(H,28,29,35)/t22-/m0/s1
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22n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli.


J Med Chem 37: 838-44 (1994)


Article DOI: 10.1021/jm00032a019
BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Mus musculus)
BDBM50014521
PNG
((S)-2-(2-methyl-4-(methyl((2-methyl-4-oxo-3,4-dihy...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(C)c1
Show InChI InChI=1S/C24H26N4O6/c1-13-10-16(5-6-17(13)22(31)27-20(24(33)34)8-9-21(29)30)28(3)12-15-4-7-19-18(11-15)23(32)26-14(2)25-19/h4-7,10-11,20H,8-9,12H2,1-3H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1
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n/an/a 940n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014524
PNG
((S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(C)c1
Show InChI InChI=1S/C25H28N4O6/c1-4-29(13-16-5-8-20-19(12-16)24(33)27-15(3)26-20)17-6-7-18(14(2)11-17)23(32)28-21(25(34)35)9-10-22(30)31/h5-8,11-12,21H,4,9-10,13H2,1-3H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
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n/an/a 320n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50014524
PNG
((S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(C)c1
Show InChI InChI=1S/C25H28N4O6/c1-4-29(13-16-5-8-20-19(12-16)24(33)27-15(3)26-20)17-6-7-18(14(2)11-17)23(32)28-21(25(34)35)9-10-22(30)31/h5-8,11-12,21H,4,9-10,13H2,1-3H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
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n/an/a 316n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50014526
PNG
((S)-2-(2-methyl-4-(((2-methyl-4-oxo-3,4-dihydroqui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(C)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H26N4O6/c1-4-11-30(14-17-5-8-21-20(13-17)25(34)28-16(3)27-21)18-6-7-19(15(2)12-18)24(33)29-22(26(35)36)9-10-23(31)32/h1,5-8,12-13,22H,9-11,14H2,2-3H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t22-/m0/s1
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n/an/a 501n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50014521
PNG
((S)-2-(2-methyl-4-(methyl((2-methyl-4-oxo-3,4-dihy...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(C)c1
Show InChI InChI=1S/C24H26N4O6/c1-13-10-16(5-6-17(13)22(31)27-20(24(33)34)8-9-21(29)30)28(3)12-15-4-7-19-18(11-15)23(32)26-14(2)25-19/h4-7,10-11,20H,8-9,12H2,1-3H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1
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n/an/a 933n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012521
PNG
(2-{5-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CNc3ccc4C(=O)N(Cc4c3)[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C23H22N4O6/c1-12-25-18-5-2-13(8-17(18)21(30)26-12)10-24-15-3-4-16-14(9-15)11-27(22(16)31)19(23(32)33)6-7-20(28)29/h2-5,8-9,19,24H,6-7,10-11H2,1H3,(H,28,29)(H,32,33)(H,25,26,30)/t19-/m0/s1
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n/an/a 8.27E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against L1210 thymidylate synthase (TS)


J Med Chem 34: 2209-18 (1991)


Article DOI: 10.1021/jm00111a042
BindingDB Entry DOI: 10.7270/Q2D799D8
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012504
PNG
(2-{5-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc4C(=O)N(Cc4c3)[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H24N4O6/c1-3-10-29(13-16-4-7-21-20(11-16)24(33)28-15(2)27-21)18-5-6-19-17(12-18)14-30(25(19)34)22(26(35)36)8-9-23(31)32/h1,4-7,11-12,22H,8-10,13-14H2,2H3,(H,31,32)(H,35,36)(H,27,28,33)/t22-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against L1210 thymidylate synthase (TS)


J Med Chem 34: 2209-18 (1991)


Article DOI: 10.1021/jm00111a042
BindingDB Entry DOI: 10.7270/Q2D799D8
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012514
PNG
(2-{5-[Methyl-(2-methyl-4-oxo-3,4-dihydro-quinazoli...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc2C(=O)N(Cc2c1)[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H24N4O6/c1-13-25-19-6-3-14(9-18(19)22(31)26-13)11-27(2)16-4-5-17-15(10-16)12-28(23(17)32)20(24(33)34)7-8-21(29)30/h3-6,9-10,20H,7-8,11-12H2,1-2H3,(H,29,30)(H,33,34)(H,25,26,31)/t20-/m0/s1
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n/an/a 720n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against L1210 thymidylate synthase (TS)


J Med Chem 34: 2209-18 (1991)


Article DOI: 10.1021/jm00111a042
BindingDB Entry DOI: 10.7270/Q2D799D8
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014526
PNG
((S)-2-(2-methyl-4-(((2-methyl-4-oxo-3,4-dihydroqui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(C)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H26N4O6/c1-4-11-30(14-17-5-8-21-20(13-17)25(34)28-16(3)27-21)18-6-7-19(15(2)12-18)24(33)29-22(26(35)36)9-10-23(31)32/h1,5-8,12-13,22H,9-11,14H2,2-3H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t22-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair