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BDBM50037301 (R)-4-((R)-1-Carboxy-ethylcarbamoyl)-2-{4-[methyl-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-benzoylamino}-butyric acid::CHEMBL112128

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

InChI Key: InChIKey=QIKIMXQRFNOXPO-SPLOXXLWSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50037301   
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)
BDBM50037301
PNG
((R)-4-((R)-1-Carboxy-ethylcarbamoyl)-2-{4-[methyl-...)
Show SMILES C[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C26H29N5O7/c1-14(25(35)36)27-22(32)11-10-21(26(37)38)30-23(33)17-5-7-18(8-6-17)31(3)13-16-4-9-20-19(12-16)24(34)29-15(2)28-20/h4-9,12,14,21H,10-11,13H2,1-3H3,(H,27,32)(H,30,33)(H,35,36)(H,37,38)(H,28,29,34)/t14-,21-/m1/s1
PDB
MMDB

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Similars

Article
PubMed
n/an/a 152n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells


J Med Chem 37: 3294-302 (1994)


Article DOI: 10.1021/jm00046a014
BindingDB Entry DOI: 10.7270/Q2QV3N50
More data for this
Ligand-Target Pair