Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50042824 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 |
|---|
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50431676
(CHEMBL2349526)Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 38 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EntreMed Inc.
Curated by ChEMBL
| Assay Description
Competitive inhibition of human recombinant DOT1L (1 to 420 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) using [3H]-SAM as subst... |
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 Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50396981
(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 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
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| PDB
Article
PubMed
| 300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Nicotinamide N-methyltransferase
(Homo sapiens (Human)) | BDBM50431676
(CHEMBL2349526)Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
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PC sid
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| Article
PubMed
| 750 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EntreMed Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human NNMT measured for 30 mins by SAHH-coupled fluorescence assay |
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 | |
DNA (cytosine-5)-methyltransferase 1
(Homo sapiens (Human)) | BDBM50431676
(CHEMBL2349526)Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
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PC cid
PC sid
PDB
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Similars
| Article
PubMed
| 950 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EntreMed Inc.
Curated by ChEMBL
| Assay Description
Inhibition of DNMT1 (unknown origin) using [3H]-SAM assessed as inhibition of dsDNA methylation after 1 hr by scintillation proximity assay |
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 | |
Protein arginine N-methyltransferase 5
(Homo sapiens (Human)) | BDBM50431676
(CHEMBL2349526)Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
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PC sid
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| Article
PubMed
| 1.15E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EntreMed Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PRMT5 (unknown origin) using [3H]SAM after 1 hr by scintillation proximity assay |
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 | |
Protein arginine N-methyltransferase 3 [N508S]
(Homo sapiens (Human)) | BDBM50431676
(CHEMBL2349526)Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 1.15E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
EntreMed Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PRMT3 (unknown origin) using [3H]SAM assessed as inhibition of biotinylated-H4 (1 to 24 amino acid residues) methylation after 1 hr by ... |
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 | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50396023
(CHEMBL2169919)Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r| Show InChI InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1 | PDB
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| PDB
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| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
EntreMed Inc.
Curated by ChEMBL
| Assay Description
Competitive inhibition of human recombinant DOT1L (1 to 416 amino acid residues) using [3H]-SAM assessed as inhibition of nucleosome methylation incu... |
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 Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50431676
(CHEMBL2349526)Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1 | PDB
MMDB
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UniProtKB/SwissProt
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GoogleScholar
AffyNet
| CHEMBL
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| PDB
Article
PubMed
| n/a | n/a | 77 | n/a | n/a | n/a | n/a | n/a | n/a |
EntreMed Inc.
Curated by ChEMBL
| Assay Description
Competitive inhibition of human recombinant DOT1L (1 to 420 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) using [3H]-SAM as subst... |
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 Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50009672
(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 | PDB
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| PDB
Article
PubMed
| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50009672
(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 | PDB
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| PDB
Article
PubMed
| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
EntreMed Inc.
Curated by ChEMBL
| Assay Description
Competitive inhibition of human recombinant DOT1L (1 to 420 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) using [3H]-SAM as subst... |
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 Structure (crystal) |
Nicotinamide N-methyltransferase
(Homo sapiens (Human)) | BDBM50431676
(CHEMBL2349526)Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| CHEMBL
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PC cid
PC sid
PDB
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| Article
PubMed
| n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
EntreMed Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human NNMT measured for 30 mins by SAHH-coupled fluorescence assay |
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 | |
DNA (cytosine-5)-methyltransferase 1
(Homo sapiens (Human)) | BDBM50431676
(CHEMBL2349526)Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1 | PDB
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antibodypedia
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AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
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Similars
| Article
PubMed
| n/a | n/a | 1.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
EntreMed Inc.
Curated by ChEMBL
| Assay Description
Inhibition of DNMT1 (unknown origin) using [3H]-SAM assessed as inhibition of dsDNA methylation after 1 hr by scintillation proximity assay |
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 | |
Protein arginine N-methyltransferase 5
(Homo sapiens (Human)) | BDBM50431676
(CHEMBL2349526)Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1 | PDB
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antibodypedia
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PC sid
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| Article
PubMed
| n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
EntreMed Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PRMT5 (unknown origin) using [3H]SAM after 1 hr by scintillation proximity assay |
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 | |
Protein arginine N-methyltransferase 3 [N508S]
(Homo sapiens (Human)) | BDBM50431676
(CHEMBL2349526)Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1 | PDB
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| CHEMBL
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| Article
PubMed
| n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
EntreMed Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PRMT3 (unknown origin) using [3H]SAM assessed as inhibition of biotinylated-H4 (1 to 24 amino acid residues) methylation after 1 hr by ... |
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 | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50375654
(CHEMBL99203 | US11633415, Compound 5-iodotubercidi...)Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 | PDB
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| PDB
Article
PubMed
| n/a | n/a | 1.82E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
EntreMed Inc.
Curated by ChEMBL
| Assay Description
Competitive inhibition of human recombinant DOT1L (1 to 420 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) using [3H]-SAM as subst... |
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 Structure (crystal) |
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