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BDBM50004377 2-{4-[(2-Carbamoyl-4-chloro-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid ; hydrate::CHEMBL96656

SMILES: NC(=O)c1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1

InChI Key: InChIKey=PHSPYUDMGUNGMY-NRFANRHFSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50004377   
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)
BDBM50004377
PNG
(2-{4-[(2-Carbamoyl-4-chloro-quinolin-6-ylmethyl)-p...)
Show SMILES NC(=O)c1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C26H23ClN4O6/c1-2-11-31(14-15-3-8-20-18(12-15)19(27)13-22(29-20)24(28)34)17-6-4-16(5-7-17)25(35)30-21(26(36)37)9-10-23(32)33/h1,3-8,12-13,21H,9-11,14H2,(H2,28,34)(H,30,35)(H,32,33)(H,36,37)/t21-/m0/s1
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MMDB

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Similars

Article
PubMed
n/an/a 1.90E+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