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BDBM50014490 (S)-2-(4-(((2-(hydroxymethyl)-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)(methyl)amino)benzamido)pentanedioic acid::2-{4-[(2-Hydroxymethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL321284

SMILES: CN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=KYDGECOJEBVKCG-SFHVURJKSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50014490   
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))
BDBM50014490
PNG
((S)-2-(4-(((2-(hydroxymethyl)-4-oxo-3,4-dihydroqui...)
Show SMILES CN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N4O7/c1-27(11-13-2-7-17-16(10-13)22(32)26-19(12-28)24-17)15-5-3-14(4-6-15)21(31)25-18(23(33)34)8-9-20(29)30/h2-7,10,18,28H,8-9,11-12H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H,24,26,32)/t18-/m0/s1
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 646n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014490
PNG
((S)-2-(4-(((2-(hydroxymethyl)-4-oxo-3,4-dihydroqui...)
Show SMILES CN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N4O7/c1-27(11-13-2-7-17-16(10-13)22(32)26-19(12-28)24-17)15-5-3-14(4-6-15)21(31)25-18(23(33)34)8-9-20(29)30/h2-7,10,18,28H,8-9,11-12H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H,24,26,32)/t18-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 640n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair