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32 similar compounds to monomer 18795

Compile data set for download or QSAR
Wt: 444.4
BDBM50012524
Wt: 488.5
BDBM50012039
Wt: 458.4
BDBM50012040
Purchase
Wt: 490.5
BDBM50012041
Wt: 486.5
BDBM50012047
Wt: 490.5
BDBM50012049
Wt: 508.4
BDBM50012050
Wt: 483.4
BDBM50012020
Wt: 444.4
BDBM50012023
Wt: 472.5
BDBM50012025
Wt: 484.5
BDBM50012030
Wt: 482.5
BDBM50012031
Wt: 488.5
BDBM50012032
Wt: 502.5
BDBM50012033
Wt: 476.4
BDBM50012034
Displayed 1 to 15 (of 32 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50012524,50012039,50012040,50012041,50012047,50012049,50012050,50012020,50012023,50012025,50012030,50012031,50012032,50012033,50012034   
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


(Mus musculus)
BDBM50012524
PNG
((S)-2-(5-((2-methyl-4-oxo-3,4-dihydroquinazolin-6-...)
Show SMILES Cc1nc2ccc(CNc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C20H20N4O6S/c1-10-22-13-3-2-11(8-12(13)18(27)23-10)9-21-16-6-5-15(31-16)19(28)24-14(20(29)30)4-7-17(25)26/h2-3,5-6,8,14,21H,4,7,9H2,1H3,(H,24,28)(H,25,26)(H,29,30)(H,22,23,27)/t14-/m0/s1
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n/an/a 2.48E+4n/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)
BDBM50012034
PNG
(2-({5-[(2-Fluoromethyl-4-oxo-3,4-dihydro-quinazoli...)
Show SMILES CN(Cc1ccc2nc(CF)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H21FN4O6S/c1-26(10-11-2-3-13-12(8-11)19(29)25-16(9-22)23-13)17-6-5-15(33-17)20(30)24-14(21(31)32)4-7-18(27)28/h2-3,5-6,8,14H,4,7,9-10H2,1H3,(H,24,30)(H,27,28)(H,31,32)(H,23,25,29)/t14-/m1/s1
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n/an/a 1.36E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012023
PNG
(2-({5-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-yl...)
Show SMILES Cc1nc2ccc(CNc3ccc(s3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C20H20N4O6S/c1-10-22-13-3-2-11(8-12(13)18(27)23-10)9-21-16-6-5-15(31-16)19(28)24-14(20(29)30)4-7-17(25)26/h2-3,5-6,8,14,21H,4,7,9H2,1H3,(H,24,28)(H,25,26)(H,29,30)(H,22,23,27)/t14-/m1/s1
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n/an/a 2.48E+4n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012030
PNG
(2-({5-[Allyl-(2-methyl-4-oxo-3,4-dihydro-quinazoli...)
Show SMILES Cc1nc2ccc(CN(CC=C)c3ccc(s3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C23H24N4O6S/c1-3-10-27(12-14-4-5-16-15(11-14)21(30)25-13(2)24-16)19-8-7-18(34-19)22(31)26-17(23(32)33)6-9-20(28)29/h3-5,7-8,11,17H,1,6,9-10,12H2,2H3,(H,26,31)(H,28,29)(H,32,33)(H,24,25,30)/t17-/m1/s1
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n/an/a 1.68E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012031
PNG
(2-({5-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-yl...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(s3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C23H22N4O6S/c1-3-10-27(12-14-4-5-16-15(11-14)21(30)25-13(2)24-16)19-8-7-18(34-19)22(31)26-17(23(32)33)6-9-20(28)29/h1,4-5,7-8,11,17H,6,9-10,12H2,2H3,(H,26,31)(H,28,29)(H,32,33)(H,24,25,30)/t17-/m1/s1
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n/an/a 440n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012033
PNG
(2-({5-[(3-Hydroxy-propyl)-(2-methyl-4-oxo-3,4-dihy...)
Show SMILES Cc1nc2ccc(CN(CCCO)c3ccc(s3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C23H26N4O7S/c1-13-24-16-4-3-14(11-15(16)21(31)25-13)12-27(9-2-10-28)19-7-6-18(35-19)22(32)26-17(23(33)34)5-8-20(29)30/h3-4,6-7,11,17,28H,2,5,8-10,12H2,1H3,(H,26,32)(H,29,30)(H,33,34)(H,24,25,31)/t17-/m1/s1
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n/an/a 3.36E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012020
PNG
(2-({5-[Cyanomethyl-(2-methyl-4-oxo-3,4-dihydro-qui...)
Show SMILES Cc1nc2ccc(CN(CC#N)c3ccc(s3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C22H21N5O6S/c1-12-24-15-3-2-13(10-14(15)20(30)25-12)11-27(9-8-23)18-6-5-17(34-18)21(31)26-16(22(32)33)4-7-19(28)29/h2-3,5-6,10,16H,4,7,9,11H2,1H3,(H,26,31)(H,28,29)(H,32,33)(H,24,25,30)/t16-/m1/s1
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n/an/a 3.08E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012025
PNG
(2-({5-[Ethyl-(2-methyl-4-oxo-3,4-dihydro-quinazoli...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H24N4O6S/c1-3-26(11-13-4-5-15-14(10-13)20(29)24-12(2)23-15)18-8-7-17(33-18)21(30)25-16(22(31)32)6-9-19(27)28/h4-5,7-8,10,16H,3,6,9,11H2,1-2H3,(H,25,30)(H,27,28)(H,31,32)(H,23,24,29)/t16-/m1/s1
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n/an/a 580n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012041
PNG
(2-({5-[(2-Fluoro-ethyl)-(2-methyl-4-oxo-3,4-dihydr...)
Show SMILES Cc1nc2ccc(CN(CCF)c3ccc(s3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C22H23FN4O6S/c1-12-24-15-3-2-13(10-14(15)20(30)25-12)11-27(9-8-23)18-6-5-17(34-18)21(31)26-16(22(32)33)4-7-19(28)29/h2-3,5-6,10,16H,4,7-9,11H2,1H3,(H,26,31)(H,28,29)(H,32,33)(H,24,25,30)/t16-/m1/s1
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n/an/a 550n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012032
PNG
(2-({5-[(2-Hydroxy-ethyl)-(2-methyl-4-oxo-3,4-dihyd...)
Show SMILES Cc1nc2ccc(CN(CCO)c3ccc(s3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C22H24N4O7S/c1-12-23-15-3-2-13(10-14(15)20(30)24-12)11-26(8-9-27)18-6-5-17(34-18)21(31)25-16(22(32)33)4-7-19(28)29/h2-3,5-6,10,16,27H,4,7-9,11H2,1H3,(H,25,31)(H,28,29)(H,32,33)(H,23,24,30)/t16-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012039
PNG
(2-({5-[Ethyl-(2-hydroxymethyl-4-oxo-3,4-dihydro-qu...)
Show SMILES CCN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H24N4O7S/c1-2-26(10-12-3-4-14-13(9-12)20(30)25-17(11-27)23-14)18-7-6-16(34-18)21(31)24-15(22(32)33)5-8-19(28)29/h3-4,6-7,9,15,27H,2,5,8,10-11H2,1H3,(H,24,31)(H,28,29)(H,32,33)(H,23,25,30)/t15-/m1/s1
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n/an/a 1.03E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012049
PNG
(2-({5-[Ethyl-(2-fluoromethyl-4-oxo-3,4-dihydro-qui...)
Show SMILES CCN(Cc1ccc2nc(CF)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H23FN4O6S/c1-2-27(11-12-3-4-14-13(9-12)20(30)26-17(10-23)24-14)18-7-6-16(34-18)21(31)25-15(22(32)33)5-8-19(28)29/h3-4,6-7,9,15H,2,5,8,10-11H2,1H3,(H,25,31)(H,28,29)(H,32,33)(H,24,26,30)/t15-/m1/s1
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n/an/a 930n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012047
PNG
(2-({5-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-yl...)
Show SMILES CCCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H26N4O6S/c1-3-10-27(12-14-4-5-16-15(11-14)21(30)25-13(2)24-16)19-8-7-18(34-19)22(31)26-17(23(32)33)6-9-20(28)29/h4-5,7-8,11,17H,3,6,9-10,12H2,1-2H3,(H,26,31)(H,28,29)(H,32,33)(H,24,25,30)/t17-/m1/s1
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n/an/a 1.85E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012050
PNG
(2-({5-[(2-Fluoro-ethyl)-(2-fluoromethyl-4-oxo-3,4-...)
Show SMILES OC(=O)CC[C@@H](NC(=O)c1ccc(s1)N(CCF)Cc1ccc2nc(CF)[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C22H22F2N4O6S/c23-7-8-28(11-12-1-2-14-13(9-12)20(31)27-17(10-24)25-14)18-5-4-16(35-18)21(32)26-15(22(33)34)3-6-19(29)30/h1-2,4-5,9,15H,3,6-8,10-11H2,(H,26,32)(H,29,30)(H,33,34)(H,25,27,31)/t15-/m1/s1
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n/an/a 1.07E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012040
PNG
(2-({5-[Methyl-(2-methyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m1/s1
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n/an/a 670n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50012524
PNG
((S)-2-(5-((2-methyl-4-oxo-3,4-dihydroquinazolin-6-...)
Show SMILES Cc1nc2ccc(CNc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C20H20N4O6S/c1-10-22-13-3-2-11(8-12(13)18(27)23-10)9-21-16-6-5-15(31-16)19(28)24-14(20(29)30)4-7-17(25)26/h2-3,5-6,8,14,21H,4,7,9H2,1H3,(H,24,28)(H,25,26)(H,29,30)(H,22,23,27)/t14-/m0/s1
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n/an/a 2.45E+4n/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
3D
3D Structure (docked)