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Compile Data Set for Download or QSAR

Found 174 hits with Last Name = 'elowe' and Initial = 'n'   
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
Cystathionine beta-lyase metC


(Escherichia coli K-12)
BDBM50370860
PNG
(CHEMBL219268)
Show SMILES NNC(=O)CNC(=O)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C10H10F3N3O2/c11-10(12,13)7-4-2-1-3-6(7)9(18)15-5-8(17)16-14/h1-4H,5,14H2,(H,15,18)(H,16,17)
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n/an/a 79n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL


J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
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
Cystathionine beta-lyase metC


(Escherichia coli K-12)
BDBM50370870
PNG
(CHEMBL218090)
Show SMILES Cc1ccccc1NC(=O)C(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C11H9F6NO/c1-6-4-2-3-5-7(6)18-9(19)8(10(12,13)14)11(15,16)17/h2-5,8H,1H3,(H,18,19)
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n/an/a 280n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL


J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
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 300n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294482
PNG
(CHEMBL552309 | S-tubercidinylhomocysteine)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C15H21N5O5S/c16-8(15(23)24)2-4-26-5-9-10(21)11(22)14(25-9)20-3-1-7-12(17)18-6-19-13(7)20/h1,3,6,8-11,14,21-22H,2,4-5,16H2,(H,23,24)(H2,17,18,19)/t8-,9+,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 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
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
Cystathionine beta-lyase metC


(Escherichia coli K-12)
BDBM50370869
PNG
(CHEMBL220764)
Show SMILES [O-][N+](=O)c1ccc2c(c1)[c-](N=[OH+])c1cc(cc(C(=O)OCc3ccccc3Br)c21)[N+]([O-])=O
Show InChI InChI=1S/C21H11BrN3O7/c22-18-4-2-1-3-11(18)10-32-21(26)17-9-13(25(30)31)8-16-19(17)14-6-5-12(24(28)29)7-15(14)20(16)23-27/h1-9H,10H2/q-1/p+1
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n/an/a 530n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL


J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
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 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 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294494
PNG
(2-amino-4-(((2S,3S,4R,5R)-3,4-dihydroxy-5-(6-(3-ph...)
Show SMILES NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCc3ccccc3)ncnc12)C(O)=O
Show InChI InChI=1S/C23H30N6O5S/c24-15(23(32)33)8-10-35-11-16-18(30)19(31)22(34-16)29-13-28-17-20(26-12-27-21(17)29)25-9-4-7-14-5-2-1-3-6-14/h1-3,5-6,12-13,15-16,18-19,22,30-31H,4,7-11,24H2,(H,32,33)(H,25,26,27)/t15?,16-,18-,19-,22-/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 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
More data for this
Ligand-Target Pair
Cystathionine beta-lyase metC


(Escherichia coli K-12)
BDBM50370861
PNG
(CHEMBL221848)
Show SMILES COc1c(F)cc(C(=O)NCC(=O)NN)c(F)c1F
Show InChI InChI=1S/C10H10F3N3O3/c1-19-9-5(11)2-4(7(12)8(9)13)10(18)15-3-6(17)16-14/h2H,3,14H2,1H3,(H,15,18)(H,16,17)
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n/an/a 650n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL


J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
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))
BDBM50294497
PNG
(4-(((2S,3S,4R,5R)-5-(6-(3,5-dimethoxybenzylamino)-...)
Show SMILES COc1cc(CNc2ncnc3n(cnc23)[C@@H]2O[C@H](CSCCC(N)C(O)=O)[C@@H](O)[C@H]2O)cc(OC)c1
Show InChI InChI=1S/C23H30N6O7S/c1-34-13-5-12(6-14(7-13)35-2)8-25-20-17-21(27-10-26-20)29(11-28-17)22-19(31)18(30)16(36-22)9-37-4-3-15(24)23(32)33/h5-7,10-11,15-16,18-19,22,30-31H,3-4,8-9,24H2,1-2H3,(H,32,33)(H,25,26,27)/t15?,16-,18-,19-,22-/m1/s1
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n/an/a 900n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
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 3B


(Homo sapiens (Human))
BDBM50294492
PNG
(2-amino-4-(((2S,3S,4R,5R)-5-(6-(benzylamino)-9H-pu...)
Show SMILES NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12)C(O)=O
Show InChI InChI=1S/C21H26N6O5S/c22-13(21(30)31)6-7-33-9-14-16(28)17(29)20(32-14)27-11-26-15-18(24-10-25-19(15)27)23-8-12-4-2-1-3-5-12/h1-5,10-11,13-14,16-17,20,28-29H,6-9,22H2,(H,30,31)(H,23,24,25)/t13?,14-,16-,17-,20-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294488
PNG
(2-amino-4-(((2S,3S,4R,5R)-5-(6-amino-2-methyl-9H-p...)
Show SMILES Cc1nc(N)c2ncn([C@@H]3O[C@H](CSCCC(N)C(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C15H22N6O5S/c1-6-19-12(17)9-13(20-6)21(5-18-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5,7-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H2,17,19,20)/t7?,8-,10-,11-,14-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
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 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294482
PNG
(CHEMBL552309 | S-tubercidinylhomocysteine)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C15H21N5O5S/c16-8(15(23)24)2-4-26-5-9-10(21)11(22)14(25-9)20-3-1-7-12(17)18-6-19-13(7)20/h1,3,6,8-11,14,21-22H,2,4-5,16H2,(H,23,24)(H2,17,18,19)/t8-,9+,10+,11+,14+/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 DNMT1 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
More data for this
Ligand-Target Pair
Cystathionine beta-lyase metC


(Escherichia coli K-12)
BDBM50370865
PNG
(CHEMBL221706)
Show SMILES NNS(=O)(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C6H6Cl2N2O2S/c7-5-2-1-4(3-6(5)8)13(11,12)10-9/h1-3,10H,9H2
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n/an/a 1.80E+3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL


J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
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))
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 2.00E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294493
PNG
(2-amino-4-(((2S,3S,4R,5R)-3,4-dihydroxy-5-(6-(phen...)
Show SMILES NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCc3ccccc3)ncnc12)C(O)=O
Show InChI InChI=1S/C22H28N6O5S/c23-14(22(31)32)7-9-34-10-15-17(29)18(30)21(33-15)28-12-27-16-19(25-11-26-20(16)28)24-8-6-13-4-2-1-3-5-13/h1-5,11-12,14-15,17-18,21,29-30H,6-10,23H2,(H,31,32)(H,24,25,26)/t14?,15-,17-,18-,21-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294491
PNG
(2-amino-4-(((2S,3S,4R,5R)-3,4-dihydroxy-5-(6-(phen...)
Show SMILES NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12)C(O)=O
Show InChI InChI=1S/C20H24N6O5S/c21-12(20(29)30)6-7-32-8-13-15(27)16(28)19(31-13)26-10-24-14-17(22-9-23-18(14)26)25-11-4-2-1-3-5-11/h1-5,9-10,12-13,15-16,19,27-28H,6-8,21H2,(H,29,30)(H,22,23,25)/t12?,13-,15-,16-,19-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
More data for this
Ligand-Target Pair
Cystathionine beta-lyase metC


(Escherichia coli K-12)
BDBM50370853
PNG
(CHEMBL221182)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NN
Show InChI InChI=1S/C7H10N2O2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,8H2,1H3
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n/an/a 2.20E+3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL


J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294485
PNG
(2-amino-4-(((2S,3S,4R,5R)-5-(6-amino-2-fluoro-9H-p...)
Show SMILES NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(F)nc12)C(O)=O
Show InChI InChI=1S/C14H19FN6O5S/c15-14-19-10(17)7-11(20-14)21(4-18-7)12-9(23)8(22)6(26-12)3-27-2-1-5(16)13(24)25/h4-6,8-9,12,22-23H,1-3,16H2,(H,24,25)(H2,17,19,20)/t5?,6-,8-,9-,12-/m1/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 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
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
Cystathionine beta-lyase metC


(Escherichia coli K-12)
BDBM50370850
PNG
(CHEMBL373750)
Show SMILES Clc1ccc(cc1Cl)-c1cc(on1)C(=O)CSc1nccc(n1)-c1cccs1
Show InChI InChI=1S/C19H11Cl2N3O2S2/c20-12-4-3-11(8-13(12)21)15-9-17(26-24-15)16(25)10-28-19-22-6-5-14(23-19)18-2-1-7-27-18/h1-9H,10H2
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n/an/a 2.70E+3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL


J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294486
PNG
(2-amino-4-(((2S,3S,4R,5R)-5-(6-amino-2-chloro-9H-p...)
Show SMILES NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(Cl)nc12)C(O)=O
Show InChI InChI=1S/C14H19ClN6O5S/c15-14-19-10(17)7-11(20-14)21(4-18-7)12-9(23)8(22)6(26-12)3-27-2-1-5(16)13(24)25/h4-6,8-9,12,22-23H,1-3,16H2,(H,24,25)(H2,17,19,20)/t5?,6-,8-,9-,12-/m1/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294483
PNG
(2-amino-4-(((2S,3S,4R,5R)-5-(7-amino-3H-[1,2,3]tri...)
Show SMILES NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1nnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C13H19N7O5S/c14-5(13(23)24)1-2-26-3-6-8(21)9(22)12(25-6)20-11-7(18-19-20)10(15)16-4-17-11/h4-6,8-9,12,21-22H,1-3,14H2,(H,23,24)(H2,15,16,17)/t5?,6-,8-,9-,12-/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
More data for this
Ligand-Target Pair
Cystathionine beta-lyase metC


(Escherichia coli K-12)
BDBM50370867
PNG
(CHEMBL221705)
Show SMILES NNS(=O)(=O)c1ccc(s1)-c1ccccn1
Show InChI InChI=1S/C9H9N3O2S2/c10-12-16(13,14)9-5-4-8(15-9)7-3-1-2-6-11-7/h1-6,12H,10H2
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n/an/a 3.40E+3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL


J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294496
PNG
(2-amino-4-(((2S,3S,4R,5R)-3,4-dihydroxy-5-(6-(pyri...)
Show SMILES NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccncc3)ncnc12)C(O)=O
Show InChI InChI=1S/C20H25N7O5S/c21-12(20(30)31)3-6-33-8-13-15(28)16(29)19(32-13)27-10-26-14-17(24-9-25-18(14)27)23-7-11-1-4-22-5-2-11/h1-2,4-5,9-10,12-13,15-16,19,28-29H,3,6-8,21H2,(H,30,31)(H,23,24,25)/t12?,13-,15-,16-,19-/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
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
Cystathionine beta-lyase metC


(Escherichia coli K-12)
BDBM50370855
PNG
(CHEMBL218737)
Show SMILES NNC(=O)CNC(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C9H10N4O4/c10-12-8(14)5-11-9(15)6-3-1-2-4-7(6)13(16)17/h1-4H,5,10H2,(H,11,15)(H,12,14)
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n/an/a 4.50E+3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL


J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
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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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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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 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
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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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
Cystathionine beta-lyase metC


(Escherichia coli K-12)
BDBM50370857
PNG
(CHEMBL220531)
Show SMILES NNC(=O)CNC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C9H9N5O6/c10-12-8(15)4-11-9(16)5-1-6(13(17)18)3-7(2-5)14(19)20/h1-3H,4,10H2,(H,11,16)(H,12,15)
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n/an/a 5.90E+3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL


J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294488
PNG
(2-amino-4-(((2S,3S,4R,5R)-5-(6-amino-2-methyl-9H-p...)
Show SMILES Cc1nc(N)c2ncn([C@@H]3O[C@H](CSCCC(N)C(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C15H22N6O5S/c1-6-19-12(17)9-13(20-6)21(5-18-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5,7-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H2,17,19,20)/t7?,8-,10-,11-,14-/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
More data for this
Ligand-Target Pair
Cystathionine beta-lyase metC


(Escherichia coli K-12)
BDBM50370854
PNG
(CHEMBL220494)
Show SMILES NNS(=O)(=O)c1cccc2c(N)cccc12
Show InChI InChI=1S/C10H11N3O2S/c11-9-5-1-4-8-7(9)3-2-6-10(8)16(14,15)13-12/h1-6,13H,11-12H2
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n/an/a 6.00E+3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL


J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294498
PNG
(2-Amino-4-{(2S,3S,4R,5R)-5-[6-(2-biphenyl-4-yl-eth...)
Show SMILES NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCc3ccc(cc3)-c3ccccc3)nc(Cl)nc12)C(O)=O
Show InChI InChI=1S/C28H31ClN6O5S/c29-28-33-24(31-12-10-16-6-8-18(9-7-16)17-4-2-1-3-5-17)21-25(34-28)35(15-32-21)26-23(37)22(36)20(40-26)14-41-13-11-19(30)27(38)39/h1-9,15,19-20,22-23,26,36-37H,10-14,30H2,(H,38,39)(H,31,33,34)/t19?,20-,22-,23-,26-/m1/s1
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n/an/a 6.70E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294481
PNG
(2-amino-4-(((2S,3S,4R,5R)-5-(4-amino-1H-imidazo[4,...)
Show SMILES NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nccc12)C(O)=O
Show InChI InChI=1S/C15H21N5O5S/c16-7(15(23)24)2-4-26-5-9-11(21)12(22)14(25-9)20-6-19-10-8(20)1-3-18-13(10)17/h1,3,6-7,9,11-12,14,21-22H,2,4-5,16H2,(H2,17,18)(H,23,24)/t7?,9-,11-,12-,14-/m1/s1
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n/an/a 6.80E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294485
PNG
(2-amino-4-(((2S,3S,4R,5R)-5-(6-amino-2-fluoro-9H-p...)
Show SMILES NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(F)nc12)C(O)=O
Show InChI InChI=1S/C14H19FN6O5S/c15-14-19-10(17)7-11(20-14)21(4-18-7)12-9(23)8(22)6(26-12)3-27-2-1-5(16)13(24)25/h4-6,8-9,12,22-23H,1-3,16H2,(H,24,25)(H2,17,19,20)/t5?,6-,8-,9-,12-/m1/s1
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n/an/a 6.80E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
More data for this
Ligand-Target Pair
Cystathionine beta-lyase metC


(Escherichia coli K-12)
BDBM50370864
PNG
(CHEMBL451558)
Show SMILES NNS(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C4H5ClN2O2S2/c5-3-1-2-4(10-3)11(8,9)7-6/h1-2,7H,6H2
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n/an/a 6.90E+3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL


J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50294494
PNG
(2-amino-4-(((2S,3S,4R,5R)-3,4-dihydroxy-5-(6-(3-ph...)
Show SMILES NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCc3ccccc3)ncnc12)C(O)=O
Show InChI InChI=1S/C23H30N6O5S/c24-15(23(32)33)8-10-35-11-16-18(30)19(31)22(34-16)29-13-28-17-20(26-12-27-21(17)29)25-9-4-7-14-5-2-1-3-6-14/h1-3,5-6,12-13,15-16,18-19,22,30-31H,4,7-11,24H2,(H,32,33)(H,25,26,27)/t15?,16-,18-,19-,22-/m1/s1
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n/an/a 7.40E+3n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
More data for this
Ligand-Target Pair
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