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Compile Data Set for Download or QSAR

Found 11 hits with Last Name = 'gromova' and Initial = 'e'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
DNA (cytosine-5)-methyltransferase 3A


(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 900n/an/an/an/an/an/a



M. V. Lomonosov Moscow State University

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal DNMT3A (623 to 908 residues) using 5'-biotin labeled oligonucleotide as substrate measured after 1 hr


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127296
BindingDB Entry DOI: 10.7270/Q2BR8WQH
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3A


(Mus musculus)
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |r|
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



M. V. Lomonosov Moscow State University

Curated by ChEMBL


Assay Description
Inhibition of murine DNMT3A catalytic domain-mediated DNA methylation using 5'-6FAM-tagged 30-mer duplex DNA (17 AT bp) as substrate preincubated for...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127296
BindingDB Entry DOI: 10.7270/Q2BR8WQH
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3A


(Mus musculus)
BDBM50544058
PNG
(CHEMBL4640631)
Show SMILES CC(C)NCCn1c2ccc(cc2c2cc(ccc12)C(C)=O)C(C)=O
Show InChI InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



M. V. Lomonosov Moscow State University

Curated by ChEMBL


Assay Description
Inhibition of murine DNMT3A catalytic domain-mediated DNA methylation using 5'-6FAM-tagged 30-mer duplex DNA (22 AT bp) as substrate preincubated for...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127296
BindingDB Entry DOI: 10.7270/Q2BR8WQH
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3A


(Homo sapiens (Human))
BDBM50544059
PNG
(CHEMBL4171551)
Show SMILES CCC1CCC2OC3(CC[C@@H](C)C(C[C@H](C)O)O3)[C@H](C)C(OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C |r,t:25,51,53|
Show InChI InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31+,32+,33-,34?,35?,36?,38+,40-,41?,42-,44+,45?/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



M. V. Lomonosov Moscow State University

Curated by ChEMBL


Assay Description
Binding affinity to DNMT3A catalytic domain (unknown origin) assessed as inhibition of enzyme-mediated DNA methylation preincubated for 1 hr followed...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127296
BindingDB Entry DOI: 10.7270/Q2BR8WQH
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3A


(Mus musculus)
BDBM50544058
PNG
(CHEMBL4640631)
Show SMILES CC(C)NCCn1c2ccc(cc2c2cc(ccc12)C(C)=O)C(C)=O
Show InChI InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3
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n/an/a 9.00E+3n/an/an/an/an/an/a



M. V. Lomonosov Moscow State University

Curated by ChEMBL


Assay Description
Inhibition of murine DNMT3A catalytic domain-mediated DNA methylation using 5'-6FAM-tagged 30-mer duplex DNA (17 AT bp) as substrate preincubated for...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127296
BindingDB Entry DOI: 10.7270/Q2BR8WQH
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3A


(Mus musculus)
BDBM50544058
PNG
(CHEMBL4640631)
Show SMILES CC(C)NCCn1c2ccc(cc2c2cc(ccc12)C(C)=O)C(C)=O
Show InChI InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3
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n/an/an/a 1.50E+3n/an/an/an/an/a



M. V. Lomonosov Moscow State University

Curated by ChEMBL


Assay Description
Binding affinity to murine DNMT3A catalytic domain assessed as enzyme-DNA complex formation at 30 uM using 30-mer duplex DNA (22 AT bp) as substrate ...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127296
BindingDB Entry DOI: 10.7270/Q2BR8WQH
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3A


(Mus musculus)
BDBM50544058
PNG
(CHEMBL4640631)
Show SMILES CC(C)NCCn1c2ccc(cc2c2cc(ccc12)C(C)=O)C(C)=O
Show InChI InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3
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n/an/an/a 900n/an/an/an/an/a



M. V. Lomonosov Moscow State University

Curated by ChEMBL


Assay Description
Binding affinity to murine DNMT3A catalytic domain assessed as enzyme-DNA complex formation at 15 uM using 30-mer duplex DNA (22 AT bp) as substrate ...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127296
BindingDB Entry DOI: 10.7270/Q2BR8WQH
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3A


(Mus musculus)
BDBM50544058
PNG
(CHEMBL4640631)
Show SMILES CC(C)NCCn1c2ccc(cc2c2cc(ccc12)C(C)=O)C(C)=O
Show InChI InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3
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n/an/an/a 900n/an/an/an/an/a



M. V. Lomonosov Moscow State University

Curated by ChEMBL


Assay Description
Binding affinity to murine DNMT3A catalytic domain assessed as enzyme-DNA complex formation at 5 uM using 30-mer duplex DNA (22 AT bp) as substrate p...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127296
BindingDB Entry DOI: 10.7270/Q2BR8WQH
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3A


(Mus musculus)
BDBM50544058
PNG
(CHEMBL4640631)
Show SMILES CC(C)NCCn1c2ccc(cc2c2cc(ccc12)C(C)=O)C(C)=O
Show InChI InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3
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n/an/an/a 1.50E+3n/an/an/an/an/a



M. V. Lomonosov Moscow State University

Curated by ChEMBL


Assay Description
Binding affinity to murine DNMT3A catalytic domain assessed as enzyme-DNA complex formation at 15 uM using 30-mer duplex DNA (17 AT bp) as substrate ...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127296
BindingDB Entry DOI: 10.7270/Q2BR8WQH
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3A


(Mus musculus)
BDBM50544058
PNG
(CHEMBL4640631)
Show SMILES CC(C)NCCn1c2ccc(cc2c2cc(ccc12)C(C)=O)C(C)=O
Show InChI InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3
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n/an/an/a 1.30E+3n/an/an/an/an/a



M. V. Lomonosov Moscow State University

Curated by ChEMBL


Assay Description
Binding affinity to murine DNMT3A catalytic domain assessed as enzyme-DNA complex formation at 5 uM using 30-mer duplex DNA (17 AT bp) as substrate p...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127296
BindingDB Entry DOI: 10.7270/Q2BR8WQH
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3A


(Mus musculus)
BDBM50544058
PNG
(CHEMBL4640631)
Show SMILES CC(C)NCCn1c2ccc(cc2c2cc(ccc12)C(C)=O)C(C)=O
Show InChI InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3
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n/an/an/a 1.70E+3n/an/an/an/an/a



M. V. Lomonosov Moscow State University

Curated by ChEMBL


Assay Description
Binding affinity to murine DNMT3A catalytic domain assessed as enzyme-DNA complex formation at 30 uM using 30-mer duplex DNA (17 AT bp) as substrate ...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127296
BindingDB Entry DOI: 10.7270/Q2BR8WQH
More data for this
Ligand-Target Pair