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BDBM50012020 2-({5-[Cyanomethyl-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-thiophene-2-carbonyl}-amino)-pentanedioic acid::CHEMBL44127

SMILES: Cc1nc2ccc(CN(CC#N)c3ccc(s3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1

InChI Key: InChIKey=FPTVCEGXPUIPTK-MRXNPFEDSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50012020   
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)
BDBM50012020
PNG
(2-({5-[Cyanomethyl-(2-methyl-4-oxo-3,4-dihydro-qui...)
Show SMILES Cc1nc2ccc(CN(CC#N)c3ccc(s3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C22H21N5O6S/c1-12-24-15-3-2-13(10-14(15)20(30)25-12)11-27(9-8-23)18-6-5-17(34-18)21(31)26-16(22(32)33)4-7-19(28)29/h2-3,5-6,10,16H,4,7,9,11H2,1H3,(H,26,31)(H,28,29)(H,32,33)(H,24,25,30)/t16-/m1/s1
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MMDB

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Similars

Article
PubMed
n/an/a 3.08E+3n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair