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5 similar compounds to monomer 50033933

Compile data set for download or QSAR
Wt: 513.5
BDBM50033910
Wt: 525.5
BDBM50033921
Wt: 529.5
BDBM50049288
Wt: 616.6
BDBM50049269
Wt: 556.5
BDBM50049270

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50033910,50033921,50049288,50049269,50049270   
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)
BDBM50033910
PNG
(4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6-yl...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)NCc4cccc(c4)[N+]([O-])=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H24FN5O4/c1-4-10-33(16-20-13-24-26(11-17(20)2)31-18(3)32-28(24)36)21-8-9-23(25(29)14-21)27(35)30-15-19-6-5-7-22(12-19)34(37)38/h1,5-9,11-14H,10,15-16H2,2-3H3,(H,30,35)(H,31,32,36)
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Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)


J Med Chem 38: 994-1004 (1995)


Article DOI: 10.1021/jm00006a019
BindingDB Entry DOI: 10.7270/Q2J67FZ7
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50033921
PNG
((R)-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-y...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](C(O)=O)c3cccc(c3)[N+]([O-])=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H23N5O6/c1-3-13-32(16-18-7-12-24-23(14-18)27(35)30-17(2)29-24)21-10-8-19(9-11-21)26(34)31-25(28(36)37)20-5-4-6-22(15-20)33(38)39/h1,4-12,14-15,25H,13,16H2,2H3,(H,31,34)(H,36,37)(H,29,30,35)/t25-/m1/s1
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Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)


J Med Chem 38: 994-1004 (1995)


Article DOI: 10.1021/jm00006a019
BindingDB Entry DOI: 10.7270/Q2J67FZ7
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50049288
PNG
(2-Fluoro-4-[(2-hydroxymethyl-7-methyl-4-oxo-3,4-di...)
Show SMILES Cc1cc2nc(CO)[nH]c(=O)c2cc1CN(CC#C)c1ccc(C(=O)NCc2cccc(c2)[N+]([O-])=O)c(F)c1
Show InChI InChI=1S/C28H24FN5O5/c1-3-9-33(15-19-12-23-25(10-17(19)2)31-26(16-35)32-28(23)37)20-7-8-22(24(29)13-20)27(36)30-14-18-5-4-6-21(11-18)34(38)39/h1,4-8,10-13,35H,9,14-16H2,2H3,(H,30,36)(H,31,32,37)
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Zeneca Pharma

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 39: 695-704 (1996)


Article DOI: 10.1021/jm950645n
BindingDB Entry DOI: 10.7270/Q27S7MV1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50049270
PNG
(4-[(2-Dimethylaminomethyl-7-methyl-4-oxo-3,4-dihyd...)
Show SMILES CN(C)Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)NCc4cccc(c4)[N+]([O-])=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C30H29FN6O4/c1-5-11-36(17-21-14-25-27(12-19(21)2)33-28(18-35(3)4)34-30(25)39)22-9-10-24(26(31)15-22)29(38)32-16-20-7-6-8-23(13-20)37(40)41/h1,6-10,12-15H,11,16-18H2,2-4H3,(H,32,38)(H,33,34,39)
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Zeneca Pharma

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 39: 695-704 (1996)


Article DOI: 10.1021/jm950645n
BindingDB Entry DOI: 10.7270/Q27S7MV1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50049269
PNG
(4-[(2-{[Bis-(2-hydroxy-ethyl)-amino]-methyl}-7-met...)
Show SMILES Cc1cc2nc(CN(CCO)CCO)[nH]c(=O)c2cc1CN(CC#C)c1ccc(C(=O)NCc2cccc(c2)[N+]([O-])=O)c(F)c1
Show InChI InChI=1S/C32H33FN6O6/c1-3-9-38(24-7-8-26(28(33)17-24)31(42)34-18-22-5-4-6-25(15-22)39(44)45)19-23-16-27-29(14-21(23)2)35-30(36-32(27)43)20-37(10-12-40)11-13-41/h1,4-8,14-17,40-41H,9-13,18-20H2,2H3,(H,34,42)(H,35,36,43)
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Zeneca Pharma

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 39: 695-704 (1996)


Article DOI: 10.1021/jm950645n
BindingDB Entry DOI: 10.7270/Q27S7MV1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50033910
PNG
(4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6-yl...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)NCc4cccc(c4)[N+]([O-])=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H24FN5O4/c1-4-10-33(16-20-13-24-26(11-17(20)2)31-18(3)32-28(24)36)21-8-9-23(25(29)14-21)27(35)30-15-19-6-5-7-22(12-19)34(37)38/h1,5-9,11-14H,10,15-16H2,2-3H3,(H,30,35)(H,31,32,36)
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n/an/a 44n/an/an/an/an/an/a



Zeneca Pharma

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 39: 695-704 (1996)


Article DOI: 10.1021/jm950645n
BindingDB Entry DOI: 10.7270/Q27S7MV1
More data for this
Ligand-Target Pair