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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'SET domain-containing protein 2 (SETD2)' and Ligand = 'BDBM50075101'   
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
SET domain-containing protein 2 (SETD2)


(Homo sapiens (Human))
BDBM50075101
PNG
(CHEMBL3414624)
Show SMILES CCCN[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1/C18H29N7O5/c1-2-5-21-9(3-4-10(19)18(28)29)6-11-13(26)14(27)17(30-11)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,17,21,26-27H,2-6,19H2,1H3,(H,28,29)(H2,20,22,23)/t9-,10-,11+,13+,14+,17+/s2
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 800n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human SETD2 (1347 to 1711) using histamine H3 (20 to 50) as substrate assessed as transfer of [3H]-Me of [3H-Me]-SAM to peptide substra...


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)