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BDBM50004378 ; hydrate2-{4-[(2-Methyl-4-methylsulfanyl-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid ; hydrate::CHEMBL91743

SMILES: CSc1cc(C)nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc12

InChI Key: InChIKey=UYGYVMBHYSAQCO-QHCPKHFHSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50004378   
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)
BDBM50004378
PNG
(; hydrate2-{4-[(2-Methyl-4-methylsulfanyl-quinolin...)
Show SMILES CSc1cc(C)nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc12
Show InChI InChI=1S/C27H27N3O5S/c1-4-13-30(16-18-5-10-22-21(15-18)24(36-3)14-17(2)28-22)20-8-6-19(7-9-20)26(33)29-23(27(34)35)11-12-25(31)32/h1,5-10,14-15,23H,11-13,16H2,2-3H3,(H,29,33)(H,31,32)(H,34,35)/t23-/m0/s1
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MMDB

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Article
PubMed
n/an/a 8.90E+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