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BDBM50408126 CHEMBL36721

SMILES: CC(C[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O

InChI Key: InChIKey=HOFOUIGNMYIXNN-GSIQFNFPSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50408126   
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)
BDBM50408126
PNG
(CHEMBL36721)
Show SMILES CC(C[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C31H33N5O9/c1-4-13-36(16-19-5-10-23-22(15-19)28(40)33-18(3)32-23)21-8-6-20(7-9-21)27(39)35-25(14-17(2)30(42)43)29(41)34-24(31(44)45)11-12-26(37)38/h1,5-10,15,17,24-25H,11-14,16H2,2-3H3,(H,34,41)(H,35,39)(H,37,38)(H,42,43)(H,44,45)(H,32,33,40)/t17?,24-,25-/m0/s1
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
8.60n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair