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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 = 'BDBM50499345'   
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))		BDBM50499345
PNG
(CHEMBL4299449)
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(CCCCCC(=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/C52H88N6O14/c1-14-40-52(10,65)45(61)34(6)57(28-36-19-21-37(22-20-36)38-29-58(55-53-38)23-17-15-16-18-41(59)54-66)27-30(2)25-50(8,64)47(72-49-43(60)39(56(11)12)24-31(3)68-49)32(4)44(33(5)48(63)70-40)71-42-26-51(9,67-13)46(62)35(7)69-42/h19-22,29-35,39-40,42-47,49,60-62,64-66H,14-18,23-28H2,1-13H3,(H,54,59)/t30-,31-,32+,33-,34+,35-,39+,40-,42-,43-,44+,45-,46-,47-,49+,50+,51+,52-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
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AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 145n/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