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Compile Data Set for Download or QSAR

Found 11 hits of ki for monomerid = 50396981   
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
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50396981
PNG
(CHEMBL2171174)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
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290n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Competitive inhibition of human DOT1L (1 to 472) using oligo-nucleosome as substrate preincubated for 10 mins followed by substrate addition measured...


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50396981
PNG
(CHEMBL2171174)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
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290n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter


J Med Chem 55: 8066-74 (2012)


Article DOI: 10.1021/jm300917h
BindingDB Entry DOI: 10.7270/Q2TD9ZGG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50396981
PNG
(CHEMBL2171174)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
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300n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant DOT1L (1 to 472 amino acid residues) expressed in Escherichia coli BL21 (DE3) using [3H]-SAM assessed as ...


Bioorg Med Chem 21: 1787-94 (2013)


Article DOI: 10.1016/j.bmc.2013.01.049
BindingDB Entry DOI: 10.7270/Q24F1S41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50396981
PNG
(CHEMBL2171174)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor


J Med Chem 56: 8972-83 (2013)


Article DOI: 10.1021/jm4007752
BindingDB Entry DOI: 10.7270/Q2D50PDQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM50396981
PNG
(CHEMBL2171174)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Competitive inhibition of PRMT1 (unknown origin) using histone-H4 as substrate preincubated for 10 mins followed by substrate addition measured after...


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
Histone-arginine methyltransferase CARM1


(Homo sapiens (Human))
BDBM50396981
PNG
(CHEMBL2171174)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Competitive inhibition of human CARM1 using oligo-nucleosome as substrate preincubated for 10 mins followed by substrate addition measured after 30 m...


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SUV39H1


(Homo sapiens (Human))
BDBM50396981
PNG
(CHEMBL2171174)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Competitive inhibition of SUV39H1 (unknown origin) using histone-H3 (1 to 21) as substrate preincubated for 10 mins followed by substrate addition me...


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50396981
PNG
(CHEMBL2171174)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Competitive inhibition of G9a (unknown origin) using histone-H3 (1 to 21) as substrate preincubated for 10 mins followed by substrate addition measur...


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
BindingDB Entry DOI: 10.7270/Q28K7BS2
More data for this
Ligand-Target Pair
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM50396981
PNG
(CHEMBL2171174)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
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2.27E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of PRMT1


J Med Chem 55: 8066-74 (2012)


Article DOI: 10.1021/jm300917h
BindingDB Entry DOI: 10.7270/Q2TD9ZGG
More data for this
Ligand-Target Pair
Histone-arginine methyltransferase CARM1


(Homo sapiens (Human))
BDBM50396981
PNG
(CHEMBL2171174)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CARM1


J Med Chem 55: 8066-74 (2012)


Article DOI: 10.1021/jm300917h
BindingDB Entry DOI: 10.7270/Q2TD9ZGG
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SUV39H1


(Homo sapiens (Human))
BDBM50396981
PNG
(CHEMBL2171174)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of SUV39H1


J Med Chem 55: 8066-74 (2012)


Article DOI: 10.1021/jm300917h
BindingDB Entry DOI: 10.7270/Q2TD9ZGG
More data for this
Ligand-Target Pair