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BDBM50257119 CHEMBL4076362

SMILES: CCNCCCn1c2-c3ncc(OC)cc3C(=O)c2c2ccc(F)cc2c1=O

InChI Key: InChIKey=VRXVSWVQXIEINY-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50257119   
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
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))
BDBM50257119
PNG
(CHEMBL4076362)
Show SMILES CCNCCCn1c2-c3ncc(OC)cc3C(=O)c2c2ccc(F)cc2c1=O
Show InChI InChI=1S/C21H20FN3O3/c1-3-23-7-4-8-25-19-17(14-6-5-12(22)9-15(14)21(25)27)20(26)16-10-13(28-2)11-24-18(16)19/h5-6,9-11,23H,3-4,7-8H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.04E+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 human TDP2 using 3'-labeled alpha-[32P]-cordycepin 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))
BDBM50257119
PNG
(CHEMBL4076362)
Show SMILES CCNCCCn1c2-c3ncc(OC)cc3C(=O)c2c2ccc(F)cc2c1=O
Show InChI InChI=1S/C21H20FN3O3/c1-3-23-7-4-8-25-19-17(14-6-5-12(22)9-15(14)21(25)27)20(26)16-10-13(28-2)11-24-18(16)19/h5-6,9-11,23H,3-4,7-8H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
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