Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50013735 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
DNA (cytosine-5)-methyltransferase 3A
(Homo sapiens (Human)) | BDBM50397078
(CHEMBL2171452)Show SMILES COc1ccc(cc1OCCCCOc1ccc(cc1)-c1nnn[nH]1)C1=NN(C2CCCCCC2)C(=O)C1(C)C |t:28| Show InChI InChI=1S/C30H38N6O4/c1-30(2)27(33-36(29(30)37)23-10-6-4-5-7-11-23)22-14-17-25(38-3)26(20-22)40-19-9-8-18-39-24-15-12-21(13-16-24)28-31-34-35-32-28/h12-17,20,23H,4-11,18-19H2,1-3H3,(H,31,32,34,35) | PDB
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| 3.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Mixed type inhibition of human DNMT3A using AdoMet as substrate |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.127908
BindingDB Entry DOI: 10.7270/Q27H1PCJ |
More data for this
Ligand-Target Pair | |
DNA (cytosine-5)-methyltransferase 3A
(Homo sapiens (Human)) | BDBM50397078
(CHEMBL2171452)Show SMILES COc1ccc(cc1OCCCCOc1ccc(cc1)-c1nnn[nH]1)C1=NN(C2CCCCCC2)C(=O)C1(C)C |t:28| Show InChI InChI=1S/C30H38N6O4/c1-30(2)27(33-36(29(30)37)23-10-6-4-5-7-11-23)22-14-17-25(38-3)26(20-22)40-19-9-8-18-39-24-15-12-21(13-16-24)28-31-34-35-32-28/h12-17,20,23H,4-11,18-19H2,1-3H3,(H,31,32,34,35) | PDB
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| 5.03E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to human DNMT3A catalytic domain assessed as inhibition of enzyme-mediated DNA methylation using 3H-AdoMet as substrate incubated fo... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.127908
BindingDB Entry DOI: 10.7270/Q27H1PCJ |
More data for this
Ligand-Target Pair | |
DNA (cytosine-5)-methyltransferase 3A
(Homo sapiens (Human)) | BDBM50427452
(CHEMBL2326941)Show SMILES COc1ccc(cc1OCCCCOc1ccc(cc1)-c1nnn[nH]1)C1=NN(C2CCCCCC2)C(=O)[C@@H]2CC=CC[C@H]12 |r,c:43,t:28| Show InChI InChI=1S/C33H40N6O4/c1-41-29-19-16-24(31-27-12-6-7-13-28(27)33(40)39(36-31)25-10-4-2-3-5-11-25)22-30(29)43-21-9-8-20-42-26-17-14-23(15-18-26)32-34-37-38-35-32/h6-7,14-19,22,25,27-28H,2-5,8-13,20-21H2,1H3,(H,34,35,37,38)/t27-,28+/m0/s1 | PDB
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| 9.16E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Uncompetitive inhibition of human DNMT3A using AdoMet as substrate |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.127908
BindingDB Entry DOI: 10.7270/Q27H1PCJ |
More data for this
Ligand-Target Pair | |
DNA (cytosine-5)-methyltransferase 3A
(Homo sapiens (Human)) | BDBM50427452
(CHEMBL2326941)Show SMILES COc1ccc(cc1OCCCCOc1ccc(cc1)-c1nnn[nH]1)C1=NN(C2CCCCCC2)C(=O)[C@@H]2CC=CC[C@H]12 |r,c:43,t:28| Show InChI InChI=1S/C33H40N6O4/c1-41-29-19-16-24(31-27-12-6-7-13-28(27)33(40)39(36-31)25-10-4-2-3-5-11-25)22-30(29)43-21-9-8-20-42-26-17-14-23(15-18-26)32-34-37-38-35-32/h6-7,14-19,22,25,27-28H,2-5,8-13,20-21H2,1H3,(H,34,35,37,38)/t27-,28+/m0/s1 | PDB
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| 1.14E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Uncompetitive inhibition of human DNMT3A using poly dl-dC as substrate |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.127908
BindingDB Entry DOI: 10.7270/Q27H1PCJ |
More data for this
Ligand-Target Pair | |
DNA (cytosine-5)-methyltransferase 3A
(Homo sapiens (Human)) | BDBM50397078
(CHEMBL2171452)Show SMILES COc1ccc(cc1OCCCCOc1ccc(cc1)-c1nnn[nH]1)C1=NN(C2CCCCCC2)C(=O)C1(C)C |t:28| Show InChI InChI=1S/C30H38N6O4/c1-30(2)27(33-36(29(30)37)23-10-6-4-5-7-11-23)22-14-17-25(38-3)26(20-22)40-19-9-8-18-39-24-15-12-21(13-16-24)28-31-34-35-32-28/h12-17,20,23H,4-11,18-19H2,1-3H3,(H,31,32,34,35) | PDB
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| 1.26E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Mixed type inhibition of human DNMT3A using poly dl-dC as substrate |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.127908
BindingDB Entry DOI: 10.7270/Q27H1PCJ |
More data for this
Ligand-Target Pair | |
DNA (cytosine-5)-methyltransferase 3A
(Homo sapiens (Human)) | BDBM50427452
(CHEMBL2326941)Show SMILES COc1ccc(cc1OCCCCOc1ccc(cc1)-c1nnn[nH]1)C1=NN(C2CCCCCC2)C(=O)[C@@H]2CC=CC[C@H]12 |r,c:43,t:28| Show InChI InChI=1S/C33H40N6O4/c1-41-29-19-16-24(31-27-12-6-7-13-28(27)33(40)39(36-31)25-10-4-2-3-5-11-25)22-30(29)43-21-9-8-20-42-26-17-14-23(15-18-26)32-34-37-38-35-32/h6-7,14-19,22,25,27-28H,2-5,8-13,20-21H2,1H3,(H,34,35,37,38)/t27-,28+/m0/s1 | PDB
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| 1.38E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to human DNMT3A catalytic domain assessed as inhibition of enzyme-mediated DNA methylation using 3H-AdoMet as substrate incubated fo... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.127908
BindingDB Entry DOI: 10.7270/Q27H1PCJ |
More data for this
Ligand-Target Pair | |
DNA (cytosine-5)-methyltransferase 3A
(Homo sapiens (Human)) | BDBM50427452
(CHEMBL2326941)Show SMILES COc1ccc(cc1OCCCCOc1ccc(cc1)-c1nnn[nH]1)C1=NN(C2CCCCCC2)C(=O)[C@@H]2CC=CC[C@H]12 |r,c:43,t:28| Show InChI InChI=1S/C33H40N6O4/c1-41-29-19-16-24(31-27-12-6-7-13-28(27)33(40)39(36-31)25-10-4-2-3-5-11-25)22-30(29)43-21-9-8-20-42-26-17-14-23(15-18-26)32-34-37-38-35-32/h6-7,14-19,22,25,27-28H,2-5,8-13,20-21H2,1H3,(H,34,35,37,38)/t27-,28+/m0/s1 | PDB
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| 1.61E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to human DNMT3A catalytic domain assessed as inhibition of enzyme-mediated DNA methylation using poly dl-dC as substrate incubated f... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.127908
BindingDB Entry DOI: 10.7270/Q27H1PCJ |
More data for this
Ligand-Target Pair | |
DNA (cytosine-5)-methyltransferase 3A
(Homo sapiens (Human)) | BDBM50397078
(CHEMBL2171452)Show SMILES COc1ccc(cc1OCCCCOc1ccc(cc1)-c1nnn[nH]1)C1=NN(C2CCCCCC2)C(=O)C1(C)C |t:28| Show InChI InChI=1S/C30H38N6O4/c1-30(2)27(33-36(29(30)37)23-10-6-4-5-7-11-23)22-14-17-25(38-3)26(20-22)40-19-9-8-18-39-24-15-12-21(13-16-24)28-31-34-35-32-28/h12-17,20,23H,4-11,18-19H2,1-3H3,(H,31,32,34,35) | PDB
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| 2.16E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to human DNMT3A catalytic domain assessed as inhibition of enzyme-mediated DNA methylation using poly dl-dC as substrate incubated f... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.127908
BindingDB Entry DOI: 10.7270/Q27H1PCJ |
More data for this
Ligand-Target Pair | |
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