Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50031787   

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 8 (Homo sapiens (Human))	BDBM50319235 (6-(3-Benzoyl-ureido)-hexanoic acid hydroxyamide | ...) Show SMILES ONC(=O)CCCCCNC(=O)NC(=O)c1ccccc1 Show InChI InChI=1S/C14H19N3O4/c18-12(17-21)9-5-2-6-10-15-14(20)16-13(19)11-7-3-1-4-8-11/h1,3-4,7-8,21H,2,5-6,9-10H2,(H,17,18)(H2,15,16,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	252	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of HDAC8				Bioorg Med Chem Lett 20: 3314-21 (2010) Article DOI: 10.1016/j.bmcl.2010.04.041 BindingDB Entry DOI: 10.7270/Q2GT5NCX
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50319209 (6-[3-(4-Bromo-benzoyl)-ureido]-hexanoic acid hydro...) Show SMILES ONC(=O)CCCCCNC(=O)NC(=O)c1ccc(Br)cc1 Show InChI InChI=1S/C14H18BrN3O4/c15-11-7-5-10(6-8-11)13(20)17-14(21)16-9-3-1-2-4-12(19)18-22/h5-8,22H,1-4,9H2,(H,18,19)(H2,16,17,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	315	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of HDAC8				Bioorg Med Chem Lett 20: 3314-21 (2010) Article DOI: 10.1016/j.bmcl.2010.04.041 BindingDB Entry DOI: 10.7270/Q2GT5NCX
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50319236 (7-(3-Benzoyl-ureido)-heptanoic acid hydroxyamide |...) Show SMILES ONC(=O)CCCCCCNC(=O)NC(=O)c1ccccc1 Show InChI InChI=1S/C15H21N3O4/c19-13(18-22)10-6-1-2-7-11-16-15(21)17-14(20)12-8-4-3-5-9-12/h3-5,8-9,22H,1-2,6-7,10-11H2,(H,18,19)(H2,16,17,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of HDAC8				Bioorg Med Chem Lett 20: 3314-21 (2010) Article DOI: 10.1016/j.bmcl.2010.04.041 BindingDB Entry DOI: 10.7270/Q2GT5NCX
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	272	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of HDAC8				Bioorg Med Chem Lett 20: 3314-21 (2010) Article DOI: 10.1016/j.bmcl.2010.04.041 BindingDB Entry DOI: 10.7270/Q2GT5NCX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50319238 (6-[3-benzoyl-1-(3-phenyl-propyl)-ureido]-hexanoic ...) Show SMILES ONC(=O)CCCCCN(CCCc1ccccc1)C(=O)NC(=O)c1ccccc1 Show InChI InChI=1S/C23H29N3O4/c27-21(25-30)16-8-3-9-17-26(18-10-13-19-11-4-1-5-12-19)23(29)24-22(28)20-14-6-2-7-15-20/h1-2,4-7,11-12,14-15,30H,3,8-10,13,16-18H2,(H,25,27)(H,24,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	328	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of HDAC8				Bioorg Med Chem Lett 20: 3314-21 (2010) Article DOI: 10.1016/j.bmcl.2010.04.041 BindingDB Entry DOI: 10.7270/Q2GT5NCX
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50319237 (8-(3-Benzoyl-ureido)-octanoic acid hydroxyamide | ...) Show SMILES ONC(=O)CCCCCCCNC(=O)NC(=O)c1ccccc1 Show InChI InChI=1S/C16H23N3O4/c20-14(19-23)11-7-2-1-3-8-12-17-16(22)18-15(21)13-9-5-4-6-10-13/h4-6,9-10,23H,1-3,7-8,11-12H2,(H,19,20)(H2,17,18,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	405	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of HDAC8				Bioorg Med Chem Lett 20: 3314-21 (2010) Article DOI: 10.1016/j.bmcl.2010.04.041 BindingDB Entry DOI: 10.7270/Q2GT5NCX
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50319234 (4-(3-Benzoyl-ureido)-N-hydroxy-butyramide | CHEMBL...) Show SMILES ONC(=O)CCCNC(=O)NC(=O)c1ccccc1 Show InChI InChI=1S/C12H15N3O4/c16-10(15-19)7-4-8-13-12(18)14-11(17)9-5-2-1-3-6-9/h1-3,5-6,19H,4,7-8H2,(H,15,16)(H2,13,14,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
S *BIO Pte Ltd Curated by ChEMBL					Assay Description Inhibition of HDAC8				Bioorg Med Chem Lett 20: 3314-21 (2010) Article DOI: 10.1016/j.bmcl.2010.04.041 BindingDB Entry DOI: 10.7270/Q2GT5NCX
					More data for this Ligand-Target Pair