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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 390.8
BDBM50172518

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
DNA polymerase catalytic subunit


(Human cytomegalovirus (HCMV strain AD169) )
BDBM50172518
PNG
(2-(3-Hydroxy-propyl)-7-methyl-4-oxo-4,7-dihydro-th...)
Show SMILES Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCCO)sc12
Show InChI InChI=1S/C19H19ClN2O3S/c1-22-11-16(18(25)21-10-12-4-6-13(20)7-5-12)17(24)15-9-14(3-2-8-23)26-19(15)22/h4-7,9,11,23H,2-3,8,10H2,1H3,(H,21,25)
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PC sid
UniChem

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Article
PubMed
n/an/a 400n/an/an/an/a7.5n/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 d...


J Med Chem 48: 5794-804 (2005)


Article DOI: 10.1021/jm050162b
BindingDB Entry DOI: 10.7270/Q2G44R39
More data for this
Ligand-Target Pair
DNA polymerase catalytic subunit


(Varicella-zoster virus (strain Dumas) (HHV-3) (Hum...)
BDBM50172518
PNG
(2-(3-Hydroxy-propyl)-7-methyl-4-oxo-4,7-dihydro-th...)
Show SMILES Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCCO)sc12
Show InChI InChI=1S/C19H19ClN2O3S/c1-22-11-16(18(25)21-10-12-4-6-13(20)7-5-12)17(24)15-9-14(3-2-8-23)26-19(15)22/h4-7,9,11,23H,2-3,8,10H2,1H3,(H,21,25)
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 460n/an/an/an/a7.5n/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibition of Varicella-Zoster virus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 ...


J Med Chem 48: 5794-804 (2005)


Article DOI: 10.1021/jm050162b
BindingDB Entry DOI: 10.7270/Q2G44R39
More data for this
Ligand-Target Pair
DNA polymerase catalytic subunit


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM50172518
PNG
(2-(3-Hydroxy-propyl)-7-methyl-4-oxo-4,7-dihydro-th...)
Show SMILES Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCCO)sc12
Show InChI InChI=1S/C19H19ClN2O3S/c1-22-11-16(18(25)21-10-12-4-6-13(20)7-5-12)17(24)15-9-14(3-2-8-23)26-19(15)22/h4-7,9,11,23H,2-3,8,10H2,1H3,(H,21,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Patents


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Article
PubMed
n/an/a 500n/an/an/an/a7.5n/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibition of herpes simplex virus type 1 DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes a...


J Med Chem 48: 5794-804 (2005)


Article DOI: 10.1021/jm050162b
BindingDB Entry DOI: 10.7270/Q2G44R39
More data for this
Ligand-Target Pair
DNA polymerase alpha catalytic subunit


(Homo sapiens (Human))
BDBM50172518
PNG
(2-(3-Hydroxy-propyl)-7-methyl-4-oxo-4,7-dihydro-th...)
Show SMILES Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCCO)sc12
Show InChI InChI=1S/C19H19ClN2O3S/c1-22-11-16(18(25)21-10-12-4-6-13(20)7-5-12)17(24)15-9-14(3-2-8-23)26-19(15)22/h4-7,9,11,23H,2-3,8,10H2,1H3,(H,21,25)
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>4.00E+4n/an/an/an/a7.5n/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibition of human alpha DNA polymerase (95 uL) activity in a solution containg 6.4 mM HEPES (pH 7.5) upon incubation for 12 minutes at 26 degrees C...


J Med Chem 48: 5794-804 (2005)


Article DOI: 10.1021/jm050162b
BindingDB Entry DOI: 10.7270/Q2G44R39
More data for this
Ligand-Target Pair