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BDBM50397001 CHEMBL2170984

SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCOC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O

InChI Key: InChIKey=OJASOWMUIKURAU-NVQRDWNXSA-N

Data: 2 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50397001   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histone H3-K79 methyltransferase (DOT1L)


(Homo sapiens (Human))
BDBM50397001
PNG
(CHEMBL2170984)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCOC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H24N6O5S/c21-17-14-18(23-10-22-17)26(11-24-14)19-16(28)15(27)13(31-19)9-32-8-4-7-30-20(29)25-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,27-28H,4,7-9H2,(H,25,29)(H2,21,22,23)/t13-,15-,16-,19-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.60E+4n/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)

More data for this
Ligand-Target Pair
Histone H3-K79 methyltransferase (DOT1L)


(Homo sapiens (Human))
BDBM50397001
PNG
(CHEMBL2170984)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCOC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H24N6O5S/c21-17-14-18(23-10-22-17)26(11-24-14)19-16(28)15(27)13(31-19)9-32-8-4-7-30-20(29)25-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,27-28H,4,7-9H2,(H,25,29)(H2,21,22,23)/t13-,15-,16-,19-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.60E+4n/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)

More data for this
Ligand-Target Pair