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BDBM50023904 2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL347223

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

InChI Key: InChIKey=ZRFBRXIIMGWDFH-KRWDZBQOSA-N

Data: 1 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50023904   
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))
BDBM50023904
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H23N5O6/c1-27(11-12-2-7-16-15(10-12)20(31)26-22(23)25-16)14-5-3-13(4-6-14)19(30)24-17(21(32)33)8-9-18(28)29/h2-7,10,17H,8-9,11H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,23,25,26,31)/t17-/m0/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 290n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from human leukemia K562 cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)