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BDBM50081253 (S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-benzoylamino}-4-(1H-tetrazole-5-sulfinyl)-butyric acid::CHEMBL340814

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

InChI Key: InChIKey=WXQNRMRCONOQIG-ZJFDOAQXSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50081253   
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)
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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MMDB

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Similars

Article
PubMed
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