Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Histone deacetylase' and Ligand = 'BDBM50476884'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Histone deacetylase (Homo sapiens (Human))	BDBM50476884 (CHEMBL236723) Show SMILES NC1=NC(=O)C2N=C(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)NCCCCCCSSCCCCCCNC(=O)CC[C@H](NC(=O)c3ccc(NCC4=NC5C(=O)N=C(N)N=C5N=C4)cc3)C(O)=O)C(O)=O)C=NC2=N1 |c:63,66,78,81,t:1,6,55,60| Show InChI InChI=1S/C50H62N16O10S2/c51-49-63-41-39(45(71)65-49)59-33(27-57-41)25-55-31-13-9-29(10-14-31)43(69)61-35(47(73)74)17-19-37(67)53-21-5-1-3-7-23-77-78-24-8-4-2-6-22-54-38(68)20-18-36(48(75)76)62-44(70)30-11-15-32(16-12-30)56-26-34-28-58-42-40(60-34)46(72)66-50(52)64-42/h9-16,27-28,35-36,39-40,55-56H,1-8,17-26H2,(H,53,67)(H,54,68)(H,61,69)(H,62,70)(H,73,74)(H,75,76)(H2,51,65,71)(H2,52,66,72)/t35-,36-,39?,40?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Nagoya City University Curated by ChEMBL					Assay Description Inhibition of HDAC in HeLa cells in presence of DTT after 30 mins by fluorescent activity assay				Bioorg Med Chem Lett 17: 4208-12 (2007) Article DOI: 10.1016/j.bmcl.2007.05.040 BindingDB Entry DOI: 10.7270/Q2GH9MRV
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