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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Tyrosyl-DNA phosphodiesterase 1' and Ligand = 'BDBM50008923'   
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
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50008923
PNG
((S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O |r|
Show InChI InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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CHEMBL
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MCE
KEGG
PC cid
PC sid
PDB
UniChem

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Similars

Article
PubMed
n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...


J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50008923
PNG
((S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O |r|
Show InChI InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a>1.11E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tdp1 (unknown origin) assessed as decrease in hydrolysis of phosphodiester linkage between tyrosine residue and the 3' end ...


J Med Chem 60: 3275-3288 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01565
BindingDB Entry DOI: 10.7270/Q24Q7X72
More data for this
Ligand-Target Pair