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BDBM50004385 2-{4-[(4-Chloro-2-ethyl-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid ; hydrate::CHEMBL411036

SMILES: CCc1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1

InChI Key: InChIKey=BUWYOYYEABKGMF-DEOSSOPVSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50004385   
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)
BDBM50004385
PNG
(2-{4-[(4-Chloro-2-ethyl-quinolin-6-ylmethyl)-prop-...)
Show SMILES CCc1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C27H26ClN3O5/c1-3-13-31(16-17-5-10-23-21(14-17)22(28)15-19(4-2)29-23)20-8-6-18(7-9-20)26(34)30-24(27(35)36)11-12-25(32)33/h1,5-10,14-15,24H,4,11-13,16H2,2H3,(H,30,34)(H,32,33)(H,35,36)/t24-/m0/s1
PDB
MMDB

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Article
PubMed
n/an/a 990n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 35: 2761-8 (1992)


Article DOI: 10.1021/jm00093a007
BindingDB Entry DOI: 10.7270/Q2K9385P
More data for this
Ligand-Target Pair