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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Histone-lysine N-methyltransferase, H3 lysine-79 specific' and Ligand = 'BDBM50396994'   
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))
BDBM50396994
PNG
(CHEMBL2170991)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCCNC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C21H27N7O4S/c22-18-15-19(25-11-24-18)28(12-26-15)20-17(30)16(29)14(32-20)10-33-9-5-4-8-23-21(31)27-13-6-2-1-3-7-13/h1-3,6-7,11-12,14,16-17,20,29-30H,4-5,8-10H2,(H2,22,24,25)(H2,23,27,31)/t14-,16-,17-,20-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50396994
PNG
(CHEMBL2170991)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCCNC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C21H27N7O4S/c22-18-15-19(25-11-24-18)28(12-26-15)20-17(30)16(29)14(32-20)10-33-9-5-4-8-23-21(31)27-13-6-2-1-3-7-13/h1-3,6-7,11-12,14,16-17,20,29-30H,4-5,8-10H2,(H2,22,24,25)(H2,23,27,31)/t14-,16-,17-,20-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.10E+3n/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
More data for this
Ligand-Target Pair