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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'ERG-associated protein with SET domain (ESET)' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
ERG-associated protein with SET domain (ESET)


(Homo sapiens (Human))
BDBM50009672
PNG
(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
UniProtKB/SwissProt

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KEGG
MMDB
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PDB
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Article
PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of SETDB1 (unknown origin) by HMT assay


Citation and Details
More data for this
Ligand-Target Pair
ERG-associated protein with SET domain (ESET)


(Homo sapiens (Human))
BDBM225230
PNG
(EED226)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12
Show InChI InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)
UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
AffyNet 
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research



Assay Description
All HMT reactions were performed as described previously [Nasveschuk et al., ACS Med. Chem. Lett., 5:378-383].


Nat Chem Biol 13: 381-388 (2017)

More data for this
Ligand-Target Pair
ERG-associated protein with SET domain (ESET)


(Homo sapiens (Human))
BDBM50051117
PNG
(CHEMBL3318285)
Show SMILES COc1cc2nc(nc(NCCCCCN3CCCC3)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C23H35N5O2/c1-29-20-16-18-19(17-21(20)30-2)25-23(28-14-8-9-15-28)26-22(18)24-10-4-3-5-11-27-12-6-7-13-27/h16-17H,3-15H2,1-2H3,(H,24,25,26)
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SETDB1 (unknown origin) assessed as incorporation of tritium-labeled methyl group to lysine or arginine residues of peptide substrate b...


Citation and Details
More data for this
Ligand-Target Pair
ERG-associated protein with SET domain (ESET)


(Homo sapiens (Human))
BDBM50063670
PNG
(CHEMBL3397332)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCc1cc([nH]n1)-c1ccccc1
Show InChI InChI=1/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/s2
UniProtKB/SwissProt

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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of SETDB1 (unknown origin) by HMT assay


Citation and Details
More data for this
Ligand-Target Pair