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BDBM50408877 CHEMBL412127

SMILES: Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCc4nnnn4CCCC(O)=O)C(O)=O)c3cc2c(=O)[nH]1

InChI Key: InChIKey=OKGZNBAJEZRMEG-QSAPEBAKSA-N

Data: 1 KI

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50408877   
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)		BDBM50408877
PNG
(CHEMBL412127)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCc4nnnn4CCCC(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C31H32N8O6/c1-3-14-38(26-12-8-20-16-25-23(17-22(20)26)30(43)33-18(2)32-25)21-9-6-19(7-10-21)29(42)34-24(31(44)45)11-13-27-35-36-37-39(27)15-4-5-28(40)41/h1,6-7,9-10,16-17,24,26H,4-5,8,11-15H2,2H3,(H,34,42)(H,40,41)(H,44,45)(H,32,33,43)/t24-,26?/m0/s1
PDB
MMDB

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Similars
PubMed
 2n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity against thymidylate synthase from L1210 mouse leukemia cells; value given as 0.9, 2.0

J Med Chem 43: 1910-26 (2000)


BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair