Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 7 entry = 50009567   

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 1 (Homo sapiens (Human))	BDBM50530002 (CHEMBL4532398) Show SMILES C[C@@H]1CN(CCO1)C(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(CCCCCCC(=O)NO)c2n1 |r| Show InChI InChI=1S/C28H38N8O5/c1-20-19-35(14-17-41-20)28(38)30-22-9-7-21(8-10-22)25-31-26(34-12-15-40-16-13-34)23-18-29-36(27(23)32-25)11-5-3-2-4-6-24(37)33-39/h7-10,18,20,39H,2-6,11-17,19H2,1H3,(H,30,38)(H,33,37)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.190	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant full length HDAC1 (unknown origin) using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate additio...				J Med Chem 62: 1577-1592 (2019) Article DOI: 10.1021/acs.jmedchem.8b01825 BindingDB Entry DOI: 10.7270/Q20868S8
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50530002 (CHEMBL4532398) Show SMILES C[C@@H]1CN(CCO1)C(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(CCCCCCC(=O)NO)c2n1 |r| Show InChI InChI=1S/C28H38N8O5/c1-20-19-35(14-17-41-20)28(38)30-22-9-7-21(8-10-22)25-31-26(34-12-15-40-16-13-34)23-18-29-36(27(23)32-25)11-5-3-2-4-6-24(37)33-39/h7-10,18,20,39H,2-6,11-17,19H2,1H3,(H,30,38)(H,33,37)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.190	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant full length HDAC1 (unknown origin) using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate additio...				J Med Chem 62: 1577-1592 (2019) Article DOI: 10.1021/acs.jmedchem.8b01825 BindingDB Entry DOI: 10.7270/Q20868S8
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50530003 (CHEMBL4552057) Show SMILES Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(CCCCCCC(=O)NO)c2n1 Show InChI InChI=1S/C22H29N7O3/c23-17-8-6-16(7-9-17)20-25-21(28-11-13-32-14-12-28)18-15-24-29(22(18)26-20)10-4-2-1-3-5-19(30)27-31/h6-9,15,31H,1-5,10-14,23H2,(H,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.210	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant full length HDAC1 (unknown origin) using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate additio...				J Med Chem 62: 1577-1592 (2019) Article DOI: 10.1021/acs.jmedchem.8b01825 BindingDB Entry DOI: 10.7270/Q20868S8
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50530003 (CHEMBL4552057) Show SMILES Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(CCCCCCC(=O)NO)c2n1 Show InChI InChI=1S/C22H29N7O3/c23-17-8-6-16(7-9-17)20-25-21(28-11-13-32-14-12-28)18-15-24-29(22(18)26-20)10-4-2-1-3-5-19(30)27-31/h6-9,15,31H,1-5,10-14,23H2,(H,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.210	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant full length HDAC1 (unknown origin) using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate additio...				J Med Chem 62: 1577-1592 (2019) Article DOI: 10.1021/acs.jmedchem.8b01825 BindingDB Entry DOI: 10.7270/Q20868S8
					More data for this Ligand-Target Pair
Histone deacetylase 1 (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 PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant full length HDAC1 (unknown origin) using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate additio...				J Med Chem 62: 1577-1592 (2019) Article DOI: 10.1021/acs.jmedchem.8b01825 BindingDB Entry DOI: 10.7270/Q20868S8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 1 (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 PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant full length HDAC1 (unknown origin) using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate additio...				J Med Chem 62: 1577-1592 (2019) Article DOI: 10.1021/acs.jmedchem.8b01825 BindingDB Entry DOI: 10.7270/Q20868S8
					More data for this Ligand-Target Pair				3D Structure (crystal)