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5 similar compounds to monomer 50081261

Compile data set for download or QSAR
Wt: 594.6
BDBM50081273
Wt: 550.5
BDBM50081239
Wt: 565.5
BDBM50081241
Wt: 580.5
BDBM50081253
Wt: 549.5
BDBM50081254

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50081273,50081239,50081241,50081253,50081254   
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)
BDBM50081241
PNG
(2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)NC(CS(=O)c4cnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H24FN7O5S/c1-4-7-34(12-16-9-19-21(8-14(16)2)29-15(3)30-25(19)36)17-5-6-18(20(27)10-17)24(35)31-22(26(37)38)13-40(39)23-11-28-33-32-23/h1,5-6,8-11,22H,7,12-13H2,2-3H3,(H,31,35)(H,37,38)(H,28,32,33)(H,29,30,36)
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n/an/a 5.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 42: 3809-20 (1999)


Article DOI: 10.1021/jm9803727
BindingDB Entry DOI: 10.7270/Q25M64XD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081254
PNG
(2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)NC(CSc4cnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H24FN7O4S/c1-4-7-34(12-16-9-19-21(8-14(16)2)29-15(3)30-25(19)36)17-5-6-18(20(27)10-17)24(35)31-22(26(37)38)13-39-23-11-28-33-32-23/h1,5-6,8-11,22H,7,12-13H2,2-3H3,(H,31,35)(H,37,38)(H,28,32,33)(H,29,30,36)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 42: 3809-20 (1999)


Article DOI: 10.1021/jm9803727
BindingDB Entry DOI: 10.7270/Q25M64XD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081273
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCCS(=O)c4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H27FN8O5S/c1-4-9-36(14-17-12-20-23(11-15(17)2)29-16(3)30-25(20)38)18-7-8-19(21(28)13-18)24(37)31-22(26(39)40)6-5-10-42(41)27-32-34-35-33-27/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,31,37)(H,39,40)(H,29,30,38)(H,32,33,34,35)/t22-,42?/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 42: 3809-20 (1999)


Article DOI: 10.1021/jm9803727
BindingDB Entry DOI: 10.7270/Q25M64XD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081253
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCS(=O)c4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H25FN8O5S/c1-4-8-35(13-16-11-19-22(10-14(16)2)28-15(3)29-24(19)37)17-5-6-18(20(27)12-17)23(36)30-21(25(38)39)7-9-41(40)26-31-33-34-32-26/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-,41?/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 42: 3809-20 (1999)


Article DOI: 10.1021/jm9803727
BindingDB Entry DOI: 10.7270/Q25M64XD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081239
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@H](CSc4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN8O4S/c1-4-7-34(11-15-9-18-20(8-13(15)2)27-14(3)28-23(18)36)16-5-6-17(19(26)10-16)22(35)29-21(24(37)38)12-39-25-30-32-33-31-25/h1,5-6,8-10,21H,7,11-12H2,2-3H3,(H,29,35)(H,37,38)(H,27,28,36)(H,30,31,32,33)/t21-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 42: 3809-20 (1999)


Article DOI: 10.1021/jm9803727
BindingDB Entry DOI: 10.7270/Q25M64XD
More data for this
Ligand-Target Pair