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Compile Data Set for Download or QSAR

Found 20 hits from CNRS-Pierre Fabre   
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
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50446376
PNG
(CHEMBL3109630)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
Show InChI InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
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n/an/a 3.30n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of G9a (unknown origin)


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens)
BDBM50075103
PNG
(CHEBI:48202 | NANAFROCIN | Nanafrocin)
Show SMILES C[C@@H]1O[C@@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2=O
Show InChI InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m0/s1
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n/an/a 500n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT3b expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-bio...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
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n/an/a 500n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biot...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM24774
PNG
(2,3-dichloro-1,4-dihydronaphthalene-1,4-dione | 2,...)
Show SMILES ClC1=C(Cl)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H
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n/an/a 1.60E+3n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biot...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNMT3A2/3L complex


(Homo sapiens)
BDBM50448484
PNG
(CHEMBL3126646)
Show SMILES Cc1cc(Nc2cccc(NC(=O)c3cccc(Nc4ccnc5ccccc45)c3)c2)nc(N)n1
Show InChI InChI=1S/C27H23N7O/c1-17-14-25(34-27(28)30-17)32-20-8-5-9-21(16-20)33-26(35)18-6-4-7-19(15-18)31-24-12-13-29-23-11-3-2-10-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
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n/an/a 2.80E+3n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT3a expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-bio...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50075193
PNG
(CHEMBL3414630)
Show SMILES CCN(CC)CCNC(=O)c1ccc(NCCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C33H48N4O3/c1-3-36(4-2)26-24-35-31(38)27-19-21-28(22-20-27)34-23-15-11-9-7-5-6-8-10-12-16-25-37-32(39)29-17-13-14-18-30(29)33(37)40/h13-14,17-22,34H,3-12,15-16,23-26H2,1-2H3,(H,35,38)
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n/an/a 4.00E+3n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biot...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50430056
PNG
(CHEMBL2336409 | SGI-1027)
Show SMILES Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
Show InChI InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
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n/an/a 6.00E+3n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biot...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens)
BDBM50430056
PNG
(CHEMBL2336409 | SGI-1027)
Show SMILES Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
Show InChI InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
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n/an/a 7.50E+3n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT3b expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-bio...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNMT3A2/3L complex


(Homo sapiens)
BDBM50430056
PNG
(CHEMBL2336409 | SGI-1027)
Show SMILES Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
Show InChI InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
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n/an/a 8.00E+3n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT3a expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-bio...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50448484
PNG
(CHEMBL3126646)
Show SMILES Cc1cc(Nc2cccc(NC(=O)c3cccc(Nc4ccnc5ccccc45)c3)c2)nc(N)n1
Show InChI InChI=1S/C27H23N7O/c1-17-14-25(34-27(28)30-17)32-20-8-5-9-21(16-20)33-26(35)18-6-4-7-19(15-18)31-24-12-13-29-23-11-3-2-10-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
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n/an/a 9.00E+3n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biot...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50075182
PNG
(CHEMBL3414633)
Show SMILES Oc1ccc(NS(=O)(=O)c2ccc(Cl)c(c2)[N+]([O-])=O)c2ccccc12
Show InChI InChI=1S/C16H11ClN2O5S/c17-13-6-5-10(9-15(13)19(21)22)25(23,24)18-14-7-8-16(20)12-4-2-1-3-11(12)14/h1-9,18,20H
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n/an/a 1.20E+4n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biot...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50075185
PNG
(CHEMBL3414632)
Show SMILES CC(=O)NCCc1ccc(O)c(c1)-c1cc2C(=O)c3c(cc(O)c(C(O)=O)c3C(O)=O)C(=O)c2c(O)c1O
Show InChI InChI=1S/C26H19NO11/c1-9(28)27-5-4-10-2-3-15(29)11(6-10)12-7-13-18(24(34)23(12)33)22(32)14-8-16(30)19(25(35)36)20(26(37)38)17(14)21(13)31/h2-3,6-8,29-30,33-34H,4-5H2,1H3,(H,27,28)(H,35,36)(H,37,38)
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n/an/a 1.90E+4n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biot...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50075192
PNG
(CHEMBL3414631)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)C=CC1=O
Show InChI InChI=1S/C15H12N2O4/c18-13-5-6-14(19)17(13)12(15(20)21)7-9-8-16-11-4-2-1-3-10(9)11/h1-6,8,12,16H,7H2,(H,20,21)/t12-/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biot...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 3.00E+4n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biot...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNMT3A2/3L complex


(Homo sapiens)
BDBM50075182
PNG
(CHEMBL3414633)
Show SMILES Oc1ccc(NS(=O)(=O)c2ccc(Cl)c(c2)[N+]([O-])=O)c2ccccc12
Show InChI InChI=1S/C16H11ClN2O5S/c17-13-6-5-10(9-15(13)19(21)22)25(23,24)18-14-7-8-16(20)12-4-2-1-3-11(12)14/h1-9,18,20H
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n/an/a 3.80E+4n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT3a expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-bio...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNMT3A2/3L complex


(Homo sapiens)
BDBM50075185
PNG
(CHEMBL3414632)
Show SMILES CC(=O)NCCc1ccc(O)c(c1)-c1cc2C(=O)c3c(cc(O)c(C(O)=O)c3C(O)=O)C(=O)c2c(O)c1O
Show InChI InChI=1S/C26H19NO11/c1-9(28)27-5-4-10-2-3-15(29)11(6-10)12-7-13-18(24(34)23(12)33)22(32)14-8-16(30)19(25(35)36)20(26(37)38)17(14)21(13)31/h2-3,6-8,29-30,33-34H,4-5H2,1H3,(H,27,28)(H,35,36)(H,37,38)
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n/an/a 5.00E+4n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT3a expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-bio...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50075194
PNG
(CHEMBL403716)
Show SMILES [O-][N+](=O)c1ccc(cc1)C1=NC[C@H](CN2CCCC2)O1
Show InChI InChI=1S/C14H17N3O3/c18-17(19)12-5-3-11(4-6-12)14-15-9-13(20-14)10-16-7-1-2-8-16/h3-6,13H,1-2,7-10H2/t13-/m1/s1
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n/an/a 1.50E+5n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biot...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
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



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biot...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50389497
PNG
(CHEMBL1564869)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C19H14N2O4/c22-17-13-6-1-2-7-14(13)18(23)21(17)16(19(24)25)9-11-10-20-15-8-4-3-5-12(11)15/h1-8,10,16,20H,9H2,(H,24,25)/t16-/m0/s1
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n/an/a 3.90E+5n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biot...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM39344
PNG
(4-amino-N-[2-(diethylamino)ethyl]benzamide;hydroch...)
Show SMILES CCN(CC)CCNC(=O)c1ccc(N)cc1
Show InChI InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
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n/an/a>5.00E+5n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biot...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
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Ligand-Target Pair