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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 522.5
BDBM50181935

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

Found 5 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)
BDBM50181935
PNG
(1-Cyclohexyl-2-[4-(di-pyridin-3-yl-methoxy)-2-fluo...)
Show SMILES OC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccc(OC(c2cccnc2)c2cccnc2)cc1F
Show InChI InChI=1S/C31H27FN4O3/c32-26-17-24(39-29(21-6-4-14-33-18-21)22-7-5-15-34-19-22)11-12-25(26)30-35-27-16-20(31(37)38)10-13-28(27)36(30)23-8-2-1-3-9-23/h4-7,10-19,23,29H,1-3,8-9H2,(H,37,38)
PDB

UniProtKB/TrEMBL

B.MOAD
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PC sid
UniChem

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Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase


Bioorg Med Chem Lett 16: 1859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.032
BindingDB Entry DOI: 10.7270/Q2BK1BX6
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50181935
PNG
(1-Cyclohexyl-2-[4-(di-pyridin-3-yl-methoxy)-2-fluo...)
Show SMILES OC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccc(OC(c2cccnc2)c2cccnc2)cc1F
Show InChI InChI=1S/C31H27FN4O3/c32-26-17-24(39-29(21-6-4-14-33-18-21)22-7-5-15-34-19-22)11-12-25(26)30-35-27-16-20(31(37)38)10-13-28(27)36(30)23-8-2-1-3-9-23/h4-7,10-19,23,29H,1-3,8-9H2,(H,37,38)
PDB

UniProtKB/TrEMBL

B.MOAD
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PC sid
UniChem

Patents


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Article
PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against HCV 1a NS5B RNA dependent RNA polymerase


Bioorg Med Chem Lett 16: 1859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.032
BindingDB Entry DOI: 10.7270/Q2BK1BX6
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50181935
PNG
(1-Cyclohexyl-2-[4-(di-pyridin-3-yl-methoxy)-2-fluo...)
Show SMILES OC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccc(OC(c2cccnc2)c2cccnc2)cc1F
Show InChI InChI=1S/C31H27FN4O3/c32-26-17-24(39-29(21-6-4-14-33-18-21)22-7-5-15-34-19-22)11-12-25(26)30-35-27-16-20(31(37)38)10-13-28(27)36(30)23-8-2-1-3-9-23/h4-7,10-19,23,29H,1-3,8-9H2,(H,37,38)
PDB
MMDB

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KEGG

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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA polymerase beta


Bioorg Med Chem Lett 16: 1859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.032
BindingDB Entry DOI: 10.7270/Q2BK1BX6
More data for this
Ligand-Target Pair
DNA polymerase alpha catalytic subunit


(Homo sapiens (Human))
BDBM50181935
PNG
(1-Cyclohexyl-2-[4-(di-pyridin-3-yl-methoxy)-2-fluo...)
Show SMILES OC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccc(OC(c2cccnc2)c2cccnc2)cc1F
Show InChI InChI=1S/C31H27FN4O3/c32-26-17-24(39-29(21-6-4-14-33-18-21)22-7-5-15-34-19-22)11-12-25(26)30-35-27-16-20(31(37)38)10-13-28(27)36(30)23-8-2-1-3-9-23/h4-7,10-19,23,29H,1-3,8-9H2,(H,37,38)
PDB

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA polymerase alpha


Bioorg Med Chem Lett 16: 1859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.032
BindingDB Entry DOI: 10.7270/Q2BK1BX6
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50181935
PNG
(1-Cyclohexyl-2-[4-(di-pyridin-3-yl-methoxy)-2-fluo...)
Show SMILES OC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccc(OC(c2cccnc2)c2cccnc2)cc1F
Show InChI InChI=1S/C31H27FN4O3/c32-26-17-24(39-29(21-6-4-14-33-18-21)22-7-5-15-34-19-22)11-12-25(26)30-35-27-16-20(31(37)38)10-13-28(27)36(30)23-8-2-1-3-9-23/h4-7,10-19,23,29H,1-3,8-9H2,(H,37,38)
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 2.60E+3n/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HCV RNA replication in Huh5-2 cells after 48 hrs


Bioorg Med Chem Lett 16: 1859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.032
BindingDB Entry DOI: 10.7270/Q2BK1BX6
More data for this
Ligand-Target Pair