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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Bifunctional purine biosynthesis protein ATIC' and Ligand = 'BDBM50243462'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bifunctional purine biosynthesis protein ATIC


(Homo sapiens (Human))
BDBM50243462
PNG
(CHEMBL4083899)
Show SMILES CC1(C)CC(=CNC1=O)c1ccc(s1)S(=O)(=O)Nc1cc2c(cc[nH]c2=O)cc1F |c:4|
Show InChI InChI=1S/C20H18FN3O4S2/c1-20(2)9-12(10-23-19(20)26)16-3-4-17(29-16)30(27,28)24-15-8-13-11(7-14(15)21)5-6-22-18(13)25/h3-8,10,24H,9H2,1-2H3,(H,22,25)(H,23,26)
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PC cid
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Article
PubMed
n/an/a<5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human full length N-terminal His-tagged AICARFT expressed in Escherichia coli BL21 (DE3) using ZMP/10-formyltetrahydrofolate as substra...


J Med Chem 60: 9599-9616 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01046
BindingDB Entry DOI: 10.7270/Q2222X6J
More data for this
Ligand-Target Pair
Bifunctional purine biosynthesis protein ATIC


(Homo sapiens (Human))
BDBM50243462
PNG
(CHEMBL4083899)
Show SMILES CC1(C)CC(=CNC1=O)c1ccc(s1)S(=O)(=O)Nc1cc2c(cc[nH]c2=O)cc1F |c:4|
Show InChI InChI=1S/C20H18FN3O4S2/c1-20(2)9-12(10-23-19(20)26)16-3-4-17(29-16)30(27,28)24-15-8-13-11(7-14(15)21)5-6-22-18(13)25/h3-8,10,24H,9H2,1-2H3,(H,22,25)(H,23,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 10n/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AICARFT in human NCI-H460 cells assessed as increase in ZMP levels using low folate media after 16 hrs by LC-MS method


J Med Chem 60: 9599-9616 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01046
BindingDB Entry DOI: 10.7270/Q2222X6J
More data for this
Ligand-Target Pair