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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 419.7
BDBM50150371

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
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
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50150371
PNG
(CHEMBL84384 | [(2-Chloro-6-methoxy-5-trifluorometh...)
Show SMILES COC(=O)N(CC(O)=O)C(=O)c1c(Cl)ccc2c(c(OC)ccc12)C(F)(F)F
Show InChI InChI=1S/C17H13ClF3NO6/c1-27-11-6-4-8-9(14(11)17(19,20)21)3-5-10(18)13(8)15(25)22(7-12(23)24)16(26)28-2/h3-6H,7H2,1-2H3,(H,23,24)
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase


Bioorg Med Chem Lett 14: 4221-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.013
BindingDB Entry DOI: 10.7270/Q2MC8ZFF
More data for this
Ligand-Target Pair
DNA polymerase alpha catalytic subunit


(Homo sapiens (Human))
BDBM50150371
PNG
(CHEMBL84384 | [(2-Chloro-6-methoxy-5-trifluorometh...)
Show SMILES COC(=O)N(CC(O)=O)C(=O)c1c(Cl)ccc2c(c(OC)ccc12)C(F)(F)F
Show InChI InChI=1S/C17H13ClF3NO6/c1-27-11-6-4-8-9(14(11)17(19,20)21)3-5-10(18)13(8)15(25)22(7-12(23)24)16(26)28-2/h3-6H,7H2,1-2H3,(H,23,24)
PDB

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KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against calf thymus alpha polymerase


Bioorg Med Chem Lett 14: 4221-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.013
BindingDB Entry DOI: 10.7270/Q2MC8ZFF
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50150371
PNG
(CHEMBL84384 | [(2-Chloro-6-methoxy-5-trifluorometh...)
Show SMILES COC(=O)N(CC(O)=O)C(=O)c1c(Cl)ccc2c(c(OC)ccc12)C(F)(F)F
Show InChI InChI=1S/C17H13ClF3NO6/c1-27-11-6-4-8-9(14(11)17(19,20)21)3-5-10(18)13(8)15(25)22(7-12(23)24)16(26)28-2/h3-6H,7H2,1-2H3,(H,23,24)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human beta polymerase


Bioorg Med Chem Lett 14: 4221-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.013
BindingDB Entry DOI: 10.7270/Q2MC8ZFF
More data for this
Ligand-Target Pair
DNA polymerase alpha catalytic subunit


(Homo sapiens (Human))
BDBM50150371
PNG
(CHEMBL84384 | [(2-Chloro-6-methoxy-5-trifluorometh...)
Show SMILES COC(=O)N(CC(O)=O)C(=O)c1c(Cl)ccc2c(c(OC)ccc12)C(F)(F)F
Show InChI InChI=1S/C17H13ClF3NO6/c1-27-11-6-4-8-9(14(11)17(19,20)21)3-5-10(18)13(8)15(25)22(7-12(23)24)16(26)28-2/h3-6H,7H2,1-2H3,(H,23,24)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against calf thymus alpha polymerase


Bioorg Med Chem Lett 14: 4221-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.013
BindingDB Entry DOI: 10.7270/Q2MC8ZFF
More data for this
Ligand-Target Pair