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PubMed code 2002476

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate synthase


(Mus musculus)
BDBM50011751
PNG
(2-{4-[(2-Amino-4-thioxo-3,4-dihydro-quinazolin-6-y...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=S)[nH]1
Show InChI InChI=1S/C24H23N5O5S/c1-2-11-29(13-14-3-8-18-17(12-14)22(35)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(33)34)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,33,34)(H3,25,27,28,35)
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n/an/a 19n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Growth inhibition of thymidylate synthase(TS) in L1210 cells


J Med Chem 34: 978-84 (1991)


BindingDB Entry DOI: 10.7270/Q2VD6XDB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50011752
PNG
(2-{4-[(2-Methyl-4-thioxo-3,4-dihydro-quinazolin-6-...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=S)[nH]1
Show InChI InChI=1S/C25H24N4O5S/c1-3-12-29(14-16-4-9-20-19(13-16)24(35)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(33)34)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,33,34)(H,26,27,35)
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n/an/a 51n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Growth inhibition of thymidylate synthase(TS) in L1210 cells


J Med Chem 34: 978-84 (1991)


BindingDB Entry DOI: 10.7270/Q2VD6XDB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50011753
PNG
(2-{4-[Prop-2-ynyl-(4-thioxo-3,4-dihydro-quinazolin...)
Show SMILES OC(=O)CCC(NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=S)c2c1)C(O)=O
Show InChI InChI=1S/C24H22N4O5S/c1-2-11-28(13-15-3-8-19-18(12-15)23(34)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(32)33)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,32,33)(H,25,26,34)
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n/an/a 110n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Growth inhibition of thymidylate synthase(TS) in L1210 cells


J Med Chem 34: 978-84 (1991)


BindingDB Entry DOI: 10.7270/Q2VD6XDB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50011754
PNG
(2-{4-[Ethyl-(4-thioxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES CCN(Cc1ccc2nc[nH]c(=S)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N4O5S/c1-2-27(12-14-3-8-18-17(11-14)22(33)25-13-24-18)16-6-4-15(5-7-16)21(30)26-19(23(31)32)9-10-20(28)29/h3-8,11,13,19H,2,9-10,12H2,1H3,(H,26,30)(H,28,29)(H,31,32)(H,24,25,33)
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n/an/a 260n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Growth inhibition of thymidylate synthase(TS) in L1210 cells


J Med Chem 34: 978-84 (1991)


BindingDB Entry DOI: 10.7270/Q2VD6XDB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50011750
PNG
(2-{4-[Ethyl-(4-methylsulfanyl-quinazolin-6-ylmethy...)
Show SMILES CCN(Cc1ccc2ncnc(SC)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H26N4O5S/c1-3-28(13-15-4-9-19-18(12-15)23(34-2)26-14-25-19)17-7-5-16(6-8-17)22(31)27-20(24(32)33)10-11-21(29)30/h4-9,12,14,20H,3,10-11,13H2,1-2H3,(H,27,31)(H,29,30)(H,32,33)
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n/an/a 1.17E+5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Growth inhibition of thymidylate synthase(TS) in L1210 cells


J Med Chem 34: 978-84 (1991)


BindingDB Entry DOI: 10.7270/Q2VD6XDB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%