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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50034112   
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 (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1 expressed in Sf9 cells assessed as incorporation of [3H]S-adenosyl methionine into hemimethylated oligonucleoti...


J Med Chem 54: 7663-77 (2011)


Article DOI: 10.1021/jm2010404
BindingDB Entry DOI: 10.7270/Q28S4Q98
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50357280
PNG
(CHEMBL1916517)
Show SMILES CN(C)CC1CC(=NO1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C12H15N3O3/c1-14(2)8-11-7-12(13-18-11)9-3-5-10(6-4-9)15(16)17/h3-6,11H,7-8H2,1-2H3
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n/an/a 1.50E+5n/an/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1 expressed in Sf9 cells assessed as incorporation of [3H]S-adenosyl methionine into hemimethylated oligonucleoti...


J Med Chem 54: 7663-77 (2011)


Article DOI: 10.1021/jm2010404
BindingDB Entry DOI: 10.7270/Q28S4Q98
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50357281
PNG
(CHEMBL1916669)
Show SMILES CN(C)CC1CC(=NO1)c1ccc(N)cc1
Show InChI InChI=1S/C12H17N3O/c1-15(2)8-11-7-12(14-16-11)9-3-5-10(13)6-4-9/h3-6,11H,7-8,13H2,1-2H3
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n/an/a 2.70E+5n/an/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1 expressed in Sf9 cells assessed as incorporation of [3H]S-adenosyl methionine into hemimethylated oligonucleoti...


J Med Chem 54: 7663-77 (2011)


Article DOI: 10.1021/jm2010404
BindingDB Entry DOI: 10.7270/Q28S4Q98
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50357284
PNG
(CHEMBL1916683)
Show SMILES CN1CC2ON=C(Cc3ccc(cc3)[N+]([O-])=O)C2C1
Show InChI InChI=1S/C13H15N3O3/c1-15-7-11-12(14-19-13(11)8-15)6-9-2-4-10(5-3-9)16(17)18/h2-5,11,13H,6-8H2,1H3
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n/an/a 3.10E+5n/an/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1 expressed in Sf9 cells assessed as incorporation of [3H]S-adenosyl methionine into hemimethylated oligonucleoti...


J Med Chem 54: 7663-77 (2011)


Article DOI: 10.1021/jm2010404
BindingDB Entry DOI: 10.7270/Q28S4Q98
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50357283
PNG
(CHEMBL1916680)
Show SMILES CN1CC2ON=C(C2C1)c1ccc(N)cc1
Show InChI InChI=1S/C12H15N3O/c1-15-6-10-11(7-15)16-14-12(10)8-2-4-9(13)5-3-8/h2-5,10-11H,6-7,13H2,1H3
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n/an/a 5.70E+5n/an/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1 expressed in Sf9 cells assessed as incorporation of [3H]S-adenosyl methionine into hemimethylated oligonucleoti...


J Med Chem 54: 7663-77 (2011)


Article DOI: 10.1021/jm2010404
BindingDB Entry DOI: 10.7270/Q28S4Q98
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50357285
PNG
(CHEMBL1916684)
Show SMILES COc1ccc(CC2=NOC3CN(C)CC23)cc1
Show InChI InChI=1S/C14H18N2O2/c1-16-8-12-13(15-18-14(12)9-16)7-10-3-5-11(17-2)6-4-10/h3-6,12,14H,7-9H2,1-2H3
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n/an/a 1.13E+6n/an/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1 expressed in Sf9 cells assessed as incorporation of [3H]S-adenosyl methionine into hemimethylated oligonucleoti...


J Med Chem 54: 7663-77 (2011)


Article DOI: 10.1021/jm2010404
BindingDB Entry DOI: 10.7270/Q28S4Q98
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50357282
PNG
(CHEMBL1916672)
Show SMILES CN(C)CC1CC(Cc2ccc(cc2)[N+]([O-])=O)=NO1
Show InChI InChI=1S/C13H17N3O3/c1-15(2)9-13-8-11(14-19-13)7-10-3-5-12(6-4-10)16(17)18/h3-6,13H,7-9H2,1-2H3
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n/an/a 1.60E+6n/an/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1 expressed in Sf9 cells assessed as incorporation of [3H]S-adenosyl methionine into hemimethylated oligonucleoti...


J Med Chem 54: 7663-77 (2011)


Article DOI: 10.1021/jm2010404
BindingDB Entry DOI: 10.7270/Q28S4Q98
More data for this
Ligand-Target Pair