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2 similar compounds to monomer 50046665

Compile data set for download or QSAR
Wt: 441.4
BDBM50012505
Wt: 456.4
BDBM50046660

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50012505,50046660   
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))
BDBM50046660
PNG
(2-[4-(2-Amino-6-methyl-4-oxo-3,4-dihydro-quinazoli...)
Show SMILES Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H20N4O6S/c1-10-2-7-13-16(19(29)25-21(22)24-13)17(10)32-12-5-3-11(4-6-12)18(28)23-14(20(30)31)8-9-15(26)27/h2-7,14H,8-9H2,1H3,(H,23,28)(H,26,27)(H,30,31)(H3,22,24,25,29)/t14-/m1/s1
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KEGG
PC cid
PC sid
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Article
PubMed
0.124n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for TS activity against human Thymidylate synthase by tight binding kinetics


J Med Chem 36: 733-46 (1993)


Article DOI: 10.1021/jm00058a010
BindingDB Entry DOI: 10.7270/Q2HM57JF
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012505
PNG
(2-[4-(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylsu...)
Show SMILES Cc1nc2ccc(Sc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H19N3O6S/c1-11-22-16-7-6-14(10-15(16)20(28)23-11)31-13-4-2-12(3-5-13)19(27)24-17(21(29)30)8-9-18(25)26/h2-7,10,17H,8-9H2,1H3,(H,24,27)(H,25,26)(H,29,30)(H,22,23,28)/t17-/m0/s1
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Article
PubMed
n/an/a 1.03E+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