BindingDB logo
myBDB logout

BDBM50415842 CHEMBL1097598

SMILES: CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cnc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=XUGXBPUAQDHYCB-YQTOOIBONA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50415842   
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))
BDBM50415842
PNG
(CHEMBL1097598)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cnc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H21N5O6S/c1-10-22-13-4-3-11(7-12(13)17(28)23-10)9-25(2)15-8-21-19(32-15)18(29)24-14(20(30)31)5-6-16(26)27/h3-4,7-8,14H,5-6,9H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t14-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 417n/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