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BDBM50004367 2-{4-[(2-Carboxy-4-chloro-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid ; hydrate::CHEMBL431846

SMILES: OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(cc(Cl)c2c1)C(O)=O)C(O)=O

InChI Key: InChIKey=PAAUYBPWDZZJOQ-NRFANRHFSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50004367   
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)
BDBM50004367
PNG
(2-{4-[(2-Carboxy-4-chloro-quinolin-6-ylmethyl)-pro...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(cc(Cl)c2c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C26H22ClN3O7/c1-2-11-30(14-15-3-8-20-18(12-15)19(27)13-22(28-20)26(36)37)17-6-4-16(5-7-17)24(33)29-21(25(34)35)9-10-23(31)32/h1,3-8,12-13,21H,9-11,14H2,(H,29,33)(H,31,32)(H,34,35)(H,36,37)/t21-/m0/s1
PDB
MMDB

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Article
PubMed
n/an/a 3.10E+4n/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