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BDBM50004396 2-{4-[(2-Chloro-4-methoxy-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid ; hydrate::CHEMBL94195

SMILES: COc1cc(Cl)nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc12

InChI Key: InChIKey=YLIGHWKUGQLRMA-NRFANRHFSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50004396   
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)
BDBM50004396
PNG
(2-{4-[(2-Chloro-4-methoxy-quinolin-6-ylmethyl)-pro...)
Show SMILES COc1cc(Cl)nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc12
Show InChI InChI=1S/C26H24ClN3O6/c1-3-12-30(15-16-4-9-20-19(13-16)22(36-2)14-23(27)28-20)18-7-5-17(6-8-18)25(33)29-21(26(34)35)10-11-24(31)32/h1,4-9,13-14,21H,10-12,15H2,2H3,(H,29,33)(H,31,32)(H,34,35)/t21-/m0/s1
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MMDB

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Article
PubMed
n/an/a 150n/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