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BDBM50014505 (S)-2-(2-fluoro-4-((2-hydroxyethyl)((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid::2-{2-Fluoro-4-[(2-hydroxy-ethyl)-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid::CHEMBL105425

SMILES: Cc1nc2ccc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1

InChI Key: InChIKey=GXCWBNSHGLPSHO-FQEVSTJZSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50014505   
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))
BDBM50014505
PNG
((S)-2-(2-fluoro-4-((2-hydroxyethyl)((2-methyl-4-ox...)
Show SMILES Cc1nc2ccc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H25FN4O7/c1-13-26-19-5-2-14(10-17(19)23(34)27-13)12-29(8-9-30)15-3-4-16(18(25)11-15)22(33)28-20(24(35)36)6-7-21(31)32/h2-5,10-11,20,30H,6-9,12H2,1H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/t20-/m0/s1
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 78n/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)
BDBM50014505
PNG
((S)-2-(2-fluoro-4-((2-hydroxyethyl)((2-methyl-4-ox...)
Show SMILES Cc1nc2ccc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H25FN4O7/c1-13-26-19-5-2-14(10-17(19)23(34)27-13)12-29(8-9-30)15-3-4-16(18(25)11-15)22(33)28-20(24(35)36)6-7-21(31)32/h2-5,10-11,20,30H,6-9,12H2,1H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/t20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 78n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair