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Compile Data Set for Download or QSAR

Found 50 hits with Last Name = 'gauthier' and Initial = 'f'   
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
Leukocyte proteinase 3


(Homo sapiens (Human))
BDBM50263166
PNG
(CHEMBL4071346)
Show SMILES CCCC(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(C)C)P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
Show InChI InChI=1S/C44H55Cl2N6O11PS/c1-4-7-37(64(61,62-30-18-12-27(45)13-19-30)63-31-20-14-28(46)15-21-31)51-42(58)33(23-38(55)56)47-41(57)32(22-26-10-16-29(53)17-11-26)48-43(59)39(25(2)3)50-36(54)9-6-5-8-35-40-34(24-65-35)49-44(60)52-40/h10-21,25,32-35,37,39-40,53H,4-9,22-24H2,1-3H3,(H,47,57)(H,48,59)(H,50,54)(H,51,58)(H,55,56)(H2,49,52,60)/t32-,33-,34-,35-,37?,39-,40-/m0/s1
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5.40n/an/an/an/an/an/an/an/a



University of Tours

Curated by ChEMBL


Assay Description
Inhibition of human PR3 using ABZ-VADnVADYQ-EDDnp as substrate by FRET assay


J Med Chem 61: 1858-1870 (2018)


BindingDB Entry DOI: 10.7270/Q25B04ZT
More data for this
Ligand-Target Pair
Leukocyte proteinase 3


(Homo sapiens (Human))
BDBM50263172
PNG
(CHEMBL4085013)
Show SMILES CC(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
Show InChI InChI=1S/C42H49Cl2N6O11PS/c1-24(62(59,60-29-16-10-26(43)11-17-29)61-30-18-12-27(44)13-19-30)45-39(55)32(22-37(53)54)46-40(56)31(21-25-8-14-28(51)15-9-25)47-41(57)34-5-4-20-50(34)36(52)7-3-2-6-35-38-33(23-63-35)48-42(58)49-38/h8-19,24,31-35,38,51H,2-7,20-23H2,1H3,(H,45,55)(H,46,56)(H,47,57)(H,53,54)(H2,48,49,58)/t24?,31-,32-,33-,34-,35-,38-/m0/s1
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21n/an/an/an/an/an/an/an/a



University of Tours

Curated by ChEMBL


Assay Description
Inhibition of human PR3 using ABZ-VADnVADYQ-EDDnp as substrate by FRET assay


J Med Chem 61: 1858-1870 (2018)


BindingDB Entry DOI: 10.7270/Q25B04ZT
More data for this
Ligand-Target Pair
Leukocyte proteinase 3


(Homo sapiens (Human))
BDBM50263165
PNG
(CHEMBL4102959)
Show SMILES CC(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(C)=O)P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
Show InChI InChI=1S/C34H37Cl2N4O10P/c1-20(51(48,49-26-13-7-23(35)8-14-26)50-27-15-9-24(36)10-16-27)37-32(45)29(19-31(43)44)38-33(46)28(18-22-5-11-25(42)12-6-22)39-34(47)30-4-3-17-40(30)21(2)41/h5-16,20,28-30,42H,3-4,17-19H2,1-2H3,(H,37,45)(H,38,46)(H,39,47)(H,43,44)/t20?,28-,29-,30-/m0/s1
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3.60E+3n/an/an/an/an/an/an/an/a



University of Tours

Curated by ChEMBL


Assay Description
Inhibition of human PR3 using ABZ-VADnVADYQ-EDDnp as substrate by FRET assay


J Med Chem 61: 1858-1870 (2018)


BindingDB Entry DOI: 10.7270/Q25B04ZT
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(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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n/an/a 200n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294576
PNG
((2S,4S)-4-(((2S,3S,4R,5R)-5-(6-(2-(biphenyl-4-yl)e...)
Show SMILES O[C@@H]1[C@@H](CS[C@@H]2CN[C@@H](C2)C(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NCCc3ccc(cc3)-c3ccccc3)ncnc12
Show InChI InChI=1S/C29H32N6O5S/c36-24-22(14-41-20-12-21(29(38)39)31-13-20)40-28(25(24)37)35-16-34-23-26(32-15-33-27(23)35)30-11-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,15-16,20-22,24-25,28,31,36-37H,10-14H2,(H,38,39)(H,30,32,33)/t20-,21-,22+,24+,25+,28+/m0/s1
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n/an/a 260n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294557
PNG
((2S,4S)-4-(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS[C@@H]2CN[C@@H](C2)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H20N6O5S/c16-12-9-13(19-4-18-12)21(5-20-9)14-11(23)10(22)8(26-14)3-27-6-1-7(15(24)25)17-2-6/h4-8,10-11,14,17,22-23H,1-3H2,(H,24,25)(H2,16,18,19)/t6-,7-,8+,10+,11+,14+/m0/s1
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n/an/a 300n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294495
PNG
((2-amino-4-(((2S,3S,4R,5R)-5-(6-(2-(biphenyl-4-yl)...)
Show SMILES NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCc3ccc(cc3)-c3ccccc3)ncnc12)C(O)=O
Show InChI InChI=1S/C28H32N6O5S/c29-20(28(37)38)11-13-40-14-21-23(35)24(36)27(39-21)34-16-33-22-25(31-15-32-26(22)34)30-12-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,15-16,20-21,23-24,27,35-36H,10-14,29H2,(H,37,38)(H,30,31,32)/t20?,21-,23-,24-,27-/m1/s1
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n/an/a 600n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2 at 45 uM


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
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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n/an/a 800n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294574
PNG
((2S,4S)-4-(((2S,3S,4R,5S)-5-(6-amino-2-chloro-9H-p...)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CS[C@@H]2CN[C@@H](C2)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H19ClN6O5S/c16-15-20-11(17)8-12(21-15)22(4-19-8)13-10(24)9(23)7(27-13)3-28-5-1-6(14(25)26)18-2-5/h4-7,9-10,13,18,23-24H,1-3H2,(H,25,26)(H2,17,20,21)/t5-,6-,7+,9+,10+,13+/m0/s1
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n/an/a 820n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294577
PNG
((2S,4S)-4-(((2S,3S,4R,5R)-5-(6-(2-(biphenyl-4-yl)e...)
Show SMILES O[C@@H]1[C@@H](CS[C@@H]2CN[C@@H](C2)C(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NCCc3ccc(cc3)-c3ccccc3)nc(Cl)nc12
Show InChI InChI=1S/C29H31ClN6O5S/c30-29-34-25(31-11-10-16-6-8-18(9-7-16)17-4-2-1-3-5-17)22-26(35-29)36(15-33-22)27-24(38)23(37)21(41-27)14-42-19-12-20(28(39)40)32-13-19/h1-9,15,19-21,23-24,27,32,37-38H,10-14H2,(H,39,40)(H,31,34,35)/t19-,20-,21+,23+,24+,27+/m0/s1
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n/an/a 920n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294557
PNG
((2S,4S)-4-(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS[C@@H]2CN[C@@H](C2)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H20N6O5S/c16-12-9-13(19-4-18-12)21(5-20-9)14-11(23)10(22)8(26-14)3-27-6-1-7(15(24)25)17-2-6/h4-8,10-11,14,17,22-23H,1-3H2,(H,24,25)(H2,16,18,19)/t6-,7-,8+,10+,11+,14+/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294559
PNG
((2S,4S)-4-(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS[C@H]2CCN[C@@H](C2)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C16H22N6O5S/c17-13-10-14(20-5-19-13)22(6-21-10)15-12(24)11(23)9(27-15)4-28-7-1-2-18-8(3-7)16(25)26/h5-9,11-12,15,18,23-24H,1-4H2,(H,25,26)(H2,17,19,20)/t7-,8-,9+,11+,12+,15+/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294574
PNG
((2S,4S)-4-(((2S,3S,4R,5S)-5-(6-amino-2-chloro-9H-p...)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CS[C@@H]2CN[C@@H](C2)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H19ClN6O5S/c16-15-20-11(17)8-12(21-15)22(4-19-8)13-10(24)9(23)7(27-13)3-28-5-1-6(14(25)26)18-2-5/h4-7,9-10,13,18,23-24H,1-3H2,(H,25,26)(H2,17,20,21)/t5-,6-,7+,9+,10+,13+/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294577
PNG
((2S,4S)-4-(((2S,3S,4R,5R)-5-(6-(2-(biphenyl-4-yl)e...)
Show SMILES O[C@@H]1[C@@H](CS[C@@H]2CN[C@@H](C2)C(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NCCc3ccc(cc3)-c3ccccc3)nc(Cl)nc12
Show InChI InChI=1S/C29H31ClN6O5S/c30-29-34-25(31-11-10-16-6-8-18(9-7-16)17-4-2-1-3-5-17)22-26(35-29)36(15-33-22)27-24(38)23(37)21(41-27)14-42-19-12-20(28(39)40)32-13-19/h1-9,15,19-21,23-24,27,32,37-38H,10-14H2,(H,39,40)(H,31,34,35)/t19-,20-,21+,23+,24+,27+/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294576
PNG
((2S,4S)-4-(((2S,3S,4R,5R)-5-(6-(2-(biphenyl-4-yl)e...)
Show SMILES O[C@@H]1[C@@H](CS[C@@H]2CN[C@@H](C2)C(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NCCc3ccc(cc3)-c3ccccc3)ncnc12
Show InChI InChI=1S/C29H32N6O5S/c36-24-22(14-41-20-12-21(29(38)39)31-13-20)40-28(25(24)37)35-16-34-23-26(32-15-33-27(23)35)30-11-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,15-16,20-22,24-25,28,31,36-37H,10-14H2,(H,38,39)(H,30,32,33)/t20-,21-,22+,24+,25+,28+/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294562
PNG
((2S,4S)-methyl 4-(((2S,3S,4R,5R)-5-(6-amino-9H-pur...)
Show SMILES COC(=O)[C@@H]1C[C@@H](CN1)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C16H22N6O5S/c1-26-16(25)8-2-7(3-18-8)28-4-9-11(23)12(24)15(27-9)22-6-21-10-13(17)19-5-20-14(10)22/h5-9,11-12,15,18,23-24H,2-4H2,1H3,(H2,17,19,20)/t7-,8-,9+,11+,12+,15+/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294564
PNG
((2S,4S)-methyl 4-(((2S,3S,4R,5R)-5-(6-amino-9H-pur...)
Show SMILES COC(=O)[C@@H]1C[C@@H](CN1C)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C17H24N6O5S/c1-22-4-8(3-9(22)17(26)27-2)29-5-10-12(24)13(25)16(28-10)23-7-21-11-14(18)19-6-20-15(11)23/h6-10,12-13,16,24-25H,3-5H2,1-2H3,(H2,18,19,20)/t8-,9-,10+,12+,13+,16+/m0/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294565
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(((R)-py...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS[C@@H]2CCNC2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C14H20N6O3S/c15-12-9-13(18-5-17-12)20(6-19-9)14-11(22)10(21)8(23-14)4-24-7-1-2-16-3-7/h5-8,10-11,14,16,21-22H,1-4H2,(H2,15,17,18)/t7-,8-,10-,11-,14-/m1/s1
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n/an/a 4.80E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294556
PNG
((2S,3R,4S,5S)-2-(6-(2-(biphenyl-4-yl)ethylamino)-2...)
Show SMILES O[C@@H]1[C@@H](CS[C@H]2CCNC2)O[C@H]([C@@H]1O)n1cnc2c(NCCc3ccc(cc3)-c3ccccc3)nc(Cl)nc12
Show InChI InChI=1S/C28H31ClN6O3S/c29-28-33-25(31-13-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18)22-26(34-28)35(16-32-22)27-24(37)23(36)21(38-27)15-39-20-11-12-30-14-20/h1-9,16,20-21,23-24,27,30,36-37H,10-15H2,(H,31,33,34)/t20-,21+,23+,24+,27+/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294495
PNG
((2-amino-4-(((2S,3S,4R,5R)-5-(6-(2-(biphenyl-4-yl)...)
Show SMILES NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCc3ccc(cc3)-c3ccccc3)ncnc12)C(O)=O
Show InChI InChI=1S/C28H32N6O5S/c29-20(28(37)38)11-13-40-14-21-23(35)24(36)27(39-21)34-16-33-22-25(31-15-32-26(22)34)30-12-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,15-16,20-21,23-24,27,35-36H,10-14,29H2,(H,37,38)(H,30,31,32)/t20?,21-,23-,24-,27-/m1/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294559
PNG
((2S,4S)-4-(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS[C@H]2CCN[C@@H](C2)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C16H22N6O5S/c17-13-10-14(20-5-19-13)22(6-21-10)15-12(24)11(23)9(27-15)4-28-7-1-2-18-8(3-7)16(25)26/h5-9,11-12,15,18,23-24H,1-4H2,(H,25,26)(H2,17,19,20)/t7-,8-,9+,11+,12+,15+/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294567
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(((R)-1-...)
Show SMILES CN1CC[C@H](C1)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O3S/c1-20-3-2-8(4-20)25-5-9-11(22)12(23)15(24-9)21-7-19-10-13(16)17-6-18-14(10)21/h6-9,11-12,15,22-23H,2-5H2,1H3,(H2,16,17,18)/t8-,9-,11-,12-,15-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294563
PNG
((2S,4S)-4-(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl...)
Show SMILES CN1C[C@H](C[C@H]1C(O)=O)SC[C@H]1O[C@H](C(O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C16H22N6O5S/c1-21-3-7(2-8(21)16(25)26)28-4-9-11(23)12(24)15(27-9)22-6-20-10-13(17)18-5-19-14(10)22/h5-9,11-12,15,23-24H,2-4H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8-,9+,11+,12?,15+/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294565
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(((R)-py...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS[C@@H]2CCNC2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C14H20N6O3S/c15-12-9-13(18-5-17-12)20(6-19-9)14-11(22)10(21)8(23-14)4-24-7-1-2-16-3-7/h5-8,10-11,14,16,21-22H,1-4H2,(H2,15,17,18)/t7-,8-,10-,11-,14-/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294555
PNG
((2R,3R,4S,5S)-2-(6-(2-(biphenyl-4-yl)ethylamino)-9...)
Show SMILES O[C@@H]1[C@@H](CS[C@H]2CCNC2)O[C@H]([C@@H]1O)n1cnc2c(NCCc3ccc(cc3)-c3ccccc3)ncnc12
Show InChI InChI=1S/C28H32N6O3S/c35-24-22(15-38-21-11-12-29-14-21)37-28(25(24)36)34-17-33-23-26(31-16-32-27(23)34)30-13-10-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-9,16-17,21-22,24-25,28-29,35-36H,10-15H2,(H,30,31,32)/t21-,22+,24+,25+,28+/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294572
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-((3-amin...)
Show SMILES NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294573
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-((2-amin...)
Show SMILES NCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H18N6O3S/c13-1-2-22-3-6-8(19)9(20)12(21-6)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19-20H,1-3,13H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294568
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(((S)-py...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSC[C@@H]2CCCN2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H22N6O3S/c16-13-10-14(19-6-18-13)21(7-20-10)15-12(23)11(22)9(24-15)5-25-4-8-2-1-3-17-8/h6-9,11-12,15,17,22-23H,1-5H2,(H2,16,18,19)/t8-,9+,11+,12+,15+/m0/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294569
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(((R)-py...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSC[C@H]2CCCN2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H22N6O3S/c16-13-10-14(19-6-18-13)21(7-20-10)15-12(23)11(22)9(24-15)5-25-4-8-2-1-3-17-8/h6-9,11-12,15,17,22-23H,1-5H2,(H2,16,18,19)/t8-,9-,11-,12-,15-/m1/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294566
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(((S)-py...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS[C@H]2CCNC2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C14H20N6O3S/c15-12-9-13(18-5-17-12)20(6-19-9)14-11(22)10(21)8(23-14)4-24-7-1-2-16-3-7/h5-8,10-11,14,16,21-22H,1-4H2,(H2,15,17,18)/t7-,8+,10+,11+,14+/m0/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294556
PNG
((2S,3R,4S,5S)-2-(6-(2-(biphenyl-4-yl)ethylamino)-2...)
Show SMILES O[C@@H]1[C@@H](CS[C@H]2CCNC2)O[C@H]([C@@H]1O)n1cnc2c(NCCc3ccc(cc3)-c3ccccc3)nc(Cl)nc12
Show InChI InChI=1S/C28H31ClN6O3S/c29-28-33-25(31-13-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18)22-26(34-28)35(16-32-22)27-24(37)23(36)21(38-27)15-39-20-11-12-30-14-20/h1-9,16,20-21,23-24,27,30,36-37H,10-15H2,(H,31,33,34)/t20-,21+,23+,24+,27+/m0/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294569
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(((R)-py...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSC[C@H]2CCCN2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H22N6O3S/c16-13-10-14(19-6-18-13)21(7-20-10)15-12(23)11(22)9(24-15)5-25-4-8-2-1-3-17-8/h6-9,11-12,15,17,22-23H,1-5H2,(H2,16,18,19)/t8-,9-,11-,12-,15-/m1/s1
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n/an/a 3.10E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294555
PNG
((2R,3R,4S,5S)-2-(6-(2-(biphenyl-4-yl)ethylamino)-9...)
Show SMILES O[C@@H]1[C@@H](CS[C@H]2CCNC2)O[C@H]([C@@H]1O)n1cnc2c(NCCc3ccc(cc3)-c3ccccc3)ncnc12
Show InChI InChI=1S/C28H32N6O3S/c35-24-22(15-38-21-11-12-29-14-21)37-28(25(24)36)34-17-33-23-26(31-16-32-27(23)34)30-13-10-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-9,16-17,21-22,24-25,28-29,35-36H,10-15H2,(H,30,31,32)/t21-,22+,24+,25+,28+/m0/s1
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n/an/a 3.30E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294575
PNG
((2S,3R,4S,5S)-2-(6-amino-2-chloro-9H-purin-9-yl)-5...)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CS[C@H]2CCNC2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C14H19ClN6O3S/c15-14-19-11(16)8-12(20-14)21(5-18-8)13-10(23)9(22)7(24-13)4-25-6-1-2-17-3-6/h5-7,9-10,13,17,22-23H,1-4H2,(H2,16,19,20)/t6-,7+,9+,10+,13+/m0/s1
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n/an/a 3.60E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294560
PNG
((2S,4R)-4-(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS[C@@H]2CCN[C@@H](C2)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C16H22N6O5S/c17-13-10-14(20-5-19-13)22(6-21-10)15-12(24)11(23)9(27-15)4-28-7-1-2-18-8(3-7)16(25)26/h5-9,11-12,15,18,23-24H,1-4H2,(H,25,26)(H2,17,19,20)/t7-,8+,9-,11-,12-,15-/m1/s1
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n/an/a 3.90E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294573
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-((2-amin...)
Show SMILES NCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H18N6O3S/c13-1-2-22-3-6-8(19)9(20)12(21-6)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19-20H,1-3,13H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
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n/an/a 4.10E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294566
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(((S)-py...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS[C@H]2CCNC2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C14H20N6O3S/c15-12-9-13(18-5-17-12)20(6-19-9)14-11(22)10(21)8(23-14)4-24-7-1-2-16-3-7/h5-8,10-11,14,16,21-22H,1-4H2,(H2,15,17,18)/t7-,8+,10+,11+,14+/m0/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294571
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-((azetid...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSC2CNC2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C13H18N6O3S/c14-11-8-12(17-4-16-11)19(5-18-8)13-10(21)9(20)7(22-13)3-23-6-1-15-2-6/h4-7,9-10,13,15,20-21H,1-3H2,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294572
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-((3-amin...)
Show SMILES NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
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n/an/a>4.50E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294575
PNG
((2S,3R,4S,5S)-2-(6-amino-2-chloro-9H-purin-9-yl)-5...)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CS[C@H]2CCNC2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C14H19ClN6O3S/c15-14-19-11(16)8-12(20-14)21(5-18-8)13-10(23)9(22)7(24-13)4-25-6-1-2-17-3-6/h5-7,9-10,13,17,22-23H,1-4H2,(H2,16,19,20)/t6-,7+,9+,10+,13+/m0/s1
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n/an/a>4.50E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294558
PNG
((2S,4R)-4-(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS[C@H]2CN[C@@H](C2)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H20N6O5S/c16-12-9-13(19-4-18-12)21(5-20-9)14-11(23)10(22)8(26-14)3-27-6-1-7(15(24)25)17-2-6/h4-8,10-11,14,17,22-23H,1-3H2,(H,24,25)(H2,16,18,19)/t6-,7+,8-,10-,11-,14-/m1/s1
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n/an/a 5.40E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294570
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(((1R,2S...)
Show SMILES N[C@H]1CCC[C@H]1SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O3S/c16-7-2-1-3-9(7)25-4-8-11(22)12(23)15(24-8)21-6-20-10-13(17)18-5-19-14(10)21/h5-9,11-12,15,22-23H,1-4,16H2,(H2,17,18,19)/t7-,8+,9+,11+,12+,15+/m0/s1
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n/an/a 6.60E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294570
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(((1R,2S...)
Show SMILES N[C@H]1CCC[C@H]1SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O3S/c16-7-2-1-3-9(7)25-4-8-11(22)12(23)15(24-8)21-6-20-10-13(17)18-5-19-14(10)21/h5-9,11-12,15,22-23H,1-4,16H2,(H2,17,18,19)/t7-,8+,9+,11+,12+,15+/m0/s1
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n/an/a 9.40E+4n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294563
PNG
((2S,4S)-4-(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl...)
Show SMILES CN1C[C@H](C[C@H]1C(O)=O)SC[C@H]1O[C@H](C(O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C16H22N6O5S/c1-21-3-7(2-8(21)16(25)26)28-4-9-11(23)12(24)15(27-9)22-6-20-10-13(17)18-5-19-14(10)22/h5-9,11-12,15,23-24H,2-4H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8-,9+,11+,12?,15+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294558
PNG
((2S,4R)-4-(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS[C@H]2CN[C@@H](C2)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H20N6O5S/c16-12-9-13(19-4-18-12)21(5-20-9)14-11(23)10(22)8(26-14)3-27-6-1-7(15(24)25)17-2-6/h4-8,10-11,14,17,22-23H,1-3H2,(H,24,25)(H2,16,18,19)/t6-,7+,8-,10-,11-,14-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294561
PNG
((2R,4S)-4-(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS[C@H]2CCN[C@H](C2)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C16H22N6O5S/c17-13-10-14(20-5-19-13)22(6-21-10)15-12(24)11(23)9(27-15)4-28-7-1-2-18-8(3-7)16(25)26/h5-9,11-12,15,18,23-24H,1-4H2,(H,25,26)(H2,17,19,20)/t7-,8+,9+,11+,12+,15+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294561
PNG
((2R,4S)-4-(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS[C@H]2CCN[C@H](C2)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C16H22N6O5S/c17-13-10-14(20-5-19-13)22(6-21-10)15-12(24)11(23)9(27-15)4-28-7-1-2-18-8(3-7)16(25)26/h5-9,11-12,15,18,23-24H,1-4H2,(H,25,26)(H2,17,19,20)/t7-,8+,9+,11+,12+,15+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294560
PNG
((2S,4R)-4-(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS[C@@H]2CCN[C@@H](C2)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C16H22N6O5S/c17-13-10-14(20-5-19-13)22(6-21-10)15-12(24)11(23)9(27-15)4-28-7-1-2-18-8(3-7)16(25)26/h5-9,11-12,15,18,23-24H,1-4H2,(H,25,26)(H2,17,19,20)/t7-,8+,9-,11-,12-,15-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294571
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-((azetid...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSC2CNC2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C13H18N6O3S/c14-11-8-12(17-4-16-11)19(5-18-8)13-10(21)9(20)7(22-13)3-23-6-1-15-2-6/h4-7,9-10,13,15,20-21H,1-3H2,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294568
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(((S)-py...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSC[C@@H]2CCCN2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H22N6O3S/c16-13-10-14(19-6-18-13)21(7-20-10)15-12(23)11(22)9(24-15)5-25-4-8-2-1-3-17-8/h6-9,11-12,15,17,22-23H,1-5H2,(H2,16,18,19)/t8-,9+,11+,12+,15+/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair