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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Histone deacetylase 1' and Ligand = 'BDBM50499327'   
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 deacetylase 1


(Homo sapiens (Human))		BDBM50499327
PNG
(CHEMBL4299447)
Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@@H](C)N(Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)C[C@@H](C)C[C@@](C)(O)[C@@]([H])(O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@@H]1C |r|
Show InChI InChI=1S/C53H90N6O14/c1-14-41-53(10,66)46(62)35(6)58(29-37-20-22-38(23-21-37)39-30-59(56-54-39)24-18-16-15-17-19-42(60)55-67)28-31(2)26-51(8,65)48(73-50-44(61)40(57(11)12)25-32(3)69-50)33(4)45(34(5)49(64)71-41)72-43-27-52(9,68-13)47(63)36(7)70-43/h20-23,30-36,40-41,43-48,50,61-63,65-67H,14-19,24-29H2,1-13H3,(H,55,60)/t31-,32-,33+,34-,35+,36-,40+,41-,43-,44-,45+,46-,47-,48-,50+,51+,52+,53-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...

Bioorg Med Chem 23: 7543-64 (2015)


Article DOI: 10.1016/j.bmc.2015.10.045
BindingDB Entry DOI: 10.7270/Q2RX9G2V
More data for this
Ligand-Target Pair