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BDBM50004371 2-{4-[(2-Methyl-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid ; hydrate::CHEMBL432828

SMILES: Cc1ccc2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1

InChI Key: InChIKey=ISTRUGLUDXBBDX-QHCPKHFHSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50004371   
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)
BDBM50004371
PNG
(2-{4-[(2-Methyl-quinolin-6-ylmethyl)-prop-2-ynyl-a...)
Show SMILES Cc1ccc2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C26H25N3O5/c1-3-14-29(16-18-5-11-22-20(15-18)6-4-17(2)27-22)21-9-7-19(8-10-21)25(32)28-23(26(33)34)12-13-24(30)31/h1,4-11,15,23H,12-14,16H2,2H3,(H,28,32)(H,30,31)(H,33,34)/t23-/m0/s1
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Similars

Article
PubMed
n/an/a 7.90E+3n/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