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BDBM50033933 (R)-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-benzoylamino}-(3-nitro-phenyl)-acetic acid::CHEMBL6271

SMILES: Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](C(O)=O)c4cccc(c4)[N+]([O-])=O)c(F)c3)cc2c(=O)[nH]1

InChI Key: InChIKey=RHVARXUYIFCWPP-AREMUKBSSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50033933   
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)
BDBM50033933
PNG
((R)-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](C(O)=O)c4cccc(c4)[N+]([O-])=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C29H24FN5O6/c1-4-10-34(15-19-13-23-25(11-16(19)2)31-17(3)32-28(23)37)20-8-9-22(24(30)14-20)27(36)33-26(29(38)39)18-6-5-7-21(12-18)35(40)41/h1,5-9,11-14,26H,10,15H2,2-3H3,(H,33,36)(H,38,39)(H,31,32,37)/t26-/m1/s1
PDB
MMDB

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PC sid
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Similars

Article
PubMed
n/an/a 4.40n/an/an/an/an/an/a



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