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BDBM50396992 CHEMBL2170993

SMILES: CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(cc2)C(C)(C)C)[C@@H](O)[C@H]1O

InChI Key: InChIKey=IFQXKTOKXBFACJ-ZDXOVATRSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50396992   
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))
BDBM50396992
PNG
(CHEMBL2170993)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(cc2)C(C)(C)C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C25H35N7O4S/c1-25(2,3)15-6-8-16(9-7-15)31-24(35)27-10-5-11-37-12-17-19(33)20(34)23(36-17)32-14-30-18-21(26-4)28-13-29-22(18)32/h6-9,13-14,17,19-20,23,33-34H,5,10-12H2,1-4H3,(H,26,28,29)(H2,27,31,35)/t17-,19-,20-,23-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
70n/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