Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50001673   

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))	BDBM50292317 (CHEMBL4172557) Show SMILES ONC(=O)CCCCCCN1C(=O)NC2(CCCc3ccccc23)C1=O Show InChI InChI=1S/C19H25N3O4/c23-16(21-26)11-3-1-2-6-13-22-17(24)19(20-18(22)25)12-7-9-14-8-4-5-10-15(14)19/h4-5,8,10,26H,1-3,6-7,9,11-13H2,(H,20,25)(H,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Minia University Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cells after 72 hrs by ELISA				Eur J Med Chem 146: 79-92 (2018) Article DOI: 10.1016/j.ejmech.2018.01.021 BindingDB Entry DOI: 10.7270/Q2HD7Z6B
					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	31	n/a	n/a	n/a	n/a	n/a	n/a
Minia University Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cells after 72 hrs by ELISA				Eur J Med Chem 146: 79-92 (2018) Article DOI: 10.1016/j.ejmech.2018.01.021 BindingDB Entry DOI: 10.7270/Q2HD7Z6B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 6 (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 Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Minia University Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cells after 72 hrs by ELISA				Eur J Med Chem 146: 79-92 (2018) Article DOI: 10.1016/j.ejmech.2018.01.021 BindingDB Entry DOI: 10.7270/Q2HD7Z6B
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50292331 (CHEMBL4168150) Show SMILES COc1cccc(c1)-n1nc(nc1-c1cc(OC)c(OC)c(OC)c1)C(=O)NCCCCCC(=O)NO Show InChI InChI=1S/C25H31N5O7/c1-34-18-10-8-9-17(15-18)30-24(16-13-19(35-2)22(37-4)20(14-16)36-3)27-23(28-30)25(32)26-12-7-5-6-11-21(31)29-33/h8-10,13-15,33H,5-7,11-12H2,1-4H3,(H,26,32)(H,29,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Minia University Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cells after 72 hrs by ELISA				Eur J Med Chem 146: 79-92 (2018) Article DOI: 10.1016/j.ejmech.2018.01.021 BindingDB Entry DOI: 10.7270/Q2HD7Z6B
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50292318 (CHEMBL4174925) Show SMILES COc1cccc(c1)-n1nc(nc1-c1cc(OC)c(OC)c(OC)c1)C(=O)NCC(=O)NO Show InChI InChI=1S/C21H23N5O7/c1-30-14-7-5-6-13(10-14)26-20(23-19(24-26)21(28)22-11-17(27)25-29)12-8-15(31-2)18(33-4)16(9-12)32-3/h5-10,29H,11H2,1-4H3,(H,22,28)(H,25,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
Minia University Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cells after 72 hrs by ELISA				Eur J Med Chem 146: 79-92 (2018) Article DOI: 10.1016/j.ejmech.2018.01.021 BindingDB Entry DOI: 10.7270/Q2HD7Z6B
					More data for this Ligand-Target Pair
Histone deacetylase 2 (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	81	n/a	n/a	n/a	n/a	n/a	n/a
Minia University Curated by ChEMBL					Assay Description Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay.				Eur J Med Chem 146: 79-92 (2018) Article DOI: 10.1016/j.ejmech.2018.01.021 BindingDB Entry DOI: 10.7270/Q2HD7Z6B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 4 (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 KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
Minia University Curated by ChEMBL					Assay Description Inhibition of HDAC4 in human HeLa cells after 72 hrs by ELISA				Eur J Med Chem 146: 79-92 (2018) Article DOI: 10.1016/j.ejmech.2018.01.021 BindingDB Entry DOI: 10.7270/Q2HD7Z6B
					More data for this Ligand-Target Pair
Histone deacetylase 4 (Homo sapiens (Human))	BDBM50292317 (CHEMBL4172557) Show SMILES ONC(=O)CCCCCCN1C(=O)NC2(CCCc3ccccc23)C1=O Show InChI InChI=1S/C19H25N3O4/c23-16(21-26)11-3-1-2-6-13-22-17(24)19(20-18(22)25)12-7-9-14-8-4-5-10-15(14)19/h4-5,8,10,26H,1-3,6-7,9,11-13H2,(H,20,25)(H,21,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	99	n/a	n/a	n/a	n/a	n/a	n/a
Minia University Curated by ChEMBL					Assay Description Inhibition of HDAC4 in human HeLa cells after 72 hrs by ELISA				Eur J Med Chem 146: 79-92 (2018) Article DOI: 10.1016/j.ejmech.2018.01.021 BindingDB Entry DOI: 10.7270/Q2HD7Z6B
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50292317 (CHEMBL4172557) Show SMILES ONC(=O)CCCCCCN1C(=O)NC2(CCCc3ccccc23)C1=O Show InChI InChI=1S/C19H25N3O4/c23-16(21-26)11-3-1-2-6-13-22-17(24)19(20-18(22)25)12-7-9-14-8-4-5-10-15(14)19/h4-5,8,10,26H,1-3,6-7,9,11-13H2,(H,20,25)(H,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	114	n/a	n/a	n/a	n/a	n/a	n/a
Minia University Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells after 72 hrs by ELISA				Eur J Med Chem 146: 79-92 (2018) Article DOI: 10.1016/j.ejmech.2018.01.021 BindingDB Entry DOI: 10.7270/Q2HD7Z6B
					More data for this Ligand-Target Pair
Histone deacetylase 4 (Homo sapiens (Human))	BDBM50292331 (CHEMBL4168150) Show SMILES COc1cccc(c1)-n1nc(nc1-c1cc(OC)c(OC)c(OC)c1)C(=O)NCCCCCC(=O)NO Show InChI InChI=1S/C25H31N5O7/c1-34-18-10-8-9-17(15-18)30-24(16-13-19(35-2)22(37-4)20(14-16)36-3)27-23(28-30)25(32)26-12-7-5-6-11-21(31)29-33/h8-10,13-15,33H,5-7,11-12H2,1-4H3,(H,26,32)(H,29,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Minia University Curated by ChEMBL					Assay Description Inhibition of HDAC4 in human HeLa cells after 72 hrs by ELISA				Eur J Med Chem 146: 79-92 (2018) Article DOI: 10.1016/j.ejmech.2018.01.021 BindingDB Entry DOI: 10.7270/Q2HD7Z6B
					More data for this Ligand-Target Pair
Histone deacetylase 4 (Homo sapiens (Human))	BDBM50292318 (CHEMBL4174925) Show SMILES COc1cccc(c1)-n1nc(nc1-c1cc(OC)c(OC)c(OC)c1)C(=O)NCC(=O)NO Show InChI InChI=1S/C21H23N5O7/c1-30-14-7-5-6-13(10-14)26-20(23-19(24-26)21(28)22-11-17(27)25-29)12-8-15(31-2)18(33-4)16(9-12)32-3/h5-10,29H,11H2,1-4H3,(H,22,28)(H,25,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	198	n/a	n/a	n/a	n/a	n/a	n/a
Minia University Curated by ChEMBL					Assay Description Inhibition of HDAC4 in human HeLa cells after 72 hrs by ELISA				Eur J Med Chem 146: 79-92 (2018) Article DOI: 10.1016/j.ejmech.2018.01.021 BindingDB Entry DOI: 10.7270/Q2HD7Z6B
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50292331 (CHEMBL4168150) Show SMILES COc1cccc(c1)-n1nc(nc1-c1cc(OC)c(OC)c(OC)c1)C(=O)NCCCCCC(=O)NO Show InChI InChI=1S/C25H31N5O7/c1-34-18-10-8-9-17(15-18)30-24(16-13-19(35-2)22(37-4)20(14-16)36-3)27-23(28-30)25(32)26-12-7-5-6-11-21(31)29-33/h8-10,13-15,33H,5-7,11-12H2,1-4H3,(H,26,32)(H,29,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	232	n/a	n/a	n/a	n/a	n/a	n/a
Minia University Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells after 72 hrs by ELISA				Eur J Med Chem 146: 79-92 (2018) Article DOI: 10.1016/j.ejmech.2018.01.021 BindingDB Entry DOI: 10.7270/Q2HD7Z6B
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50292317 (CHEMBL4172557) Show SMILES ONC(=O)CCCCCCN1C(=O)NC2(CCCc3ccccc23)C1=O Show InChI InChI=1S/C19H25N3O4/c23-16(21-26)11-3-1-2-6-13-22-17(24)19(20-18(22)25)12-7-9-14-8-4-5-10-15(14)19/h4-5,8,10,26H,1-3,6-7,9,11-13H2,(H,20,25)(H,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	261	n/a	n/a	n/a	n/a	n/a	n/a
Minia University Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cells after 72 hrs by ELISA				Eur J Med Chem 146: 79-92 (2018) Article DOI: 10.1016/j.ejmech.2018.01.021 BindingDB Entry DOI: 10.7270/Q2HD7Z6B
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50292318 (CHEMBL4174925) Show SMILES COc1cccc(c1)-n1nc(nc1-c1cc(OC)c(OC)c(OC)c1)C(=O)NCC(=O)NO Show InChI InChI=1S/C21H23N5O7/c1-30-14-7-5-6-13(10-14)26-20(23-19(24-26)21(28)22-11-17(27)25-29)12-8-15(31-2)18(33-4)16(9-12)32-3/h5-10,29H,11H2,1-4H3,(H,22,28)(H,25,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	263	n/a	n/a	n/a	n/a	n/a	n/a
Minia University Curated by ChEMBL					Assay Description Inhibition of HDAC2 in human HeLa cells after 72 hrs by ELISA				Eur J Med Chem 146: 79-92 (2018) Article DOI: 10.1016/j.ejmech.2018.01.021 BindingDB Entry DOI: 10.7270/Q2HD7Z6B
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50292331 (CHEMBL4168150) Show SMILES COc1cccc(c1)-n1nc(nc1-c1cc(OC)c(OC)c(OC)c1)C(=O)NCCCCCC(=O)NO Show InChI InChI=1S/C25H31N5O7/c1-34-18-10-8-9-17(15-18)30-24(16-13-19(35-2)22(37-4)20(14-16)36-3)27-23(28-30)25(32)26-12-7-5-6-11-21(31)29-33/h8-10,13-15,33H,5-7,11-12H2,1-4H3,(H,26,32)(H,29,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	276	n/a	n/a	n/a	n/a	n/a	n/a
Minia University Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cells after 72 hrs by ELISA				Eur J Med Chem 146: 79-92 (2018) Article DOI: 10.1016/j.ejmech.2018.01.021 BindingDB Entry DOI: 10.7270/Q2HD7Z6B
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50292318 (CHEMBL4174925) Show SMILES COc1cccc(c1)-n1nc(nc1-c1cc(OC)c(OC)c(OC)c1)C(=O)NCC(=O)NO Show InChI InChI=1S/C21H23N5O7/c1-30-14-7-5-6-13(10-14)26-20(23-19(24-26)21(28)22-11-17(27)25-29)12-8-15(31-2)18(33-4)16(9-12)32-3/h5-10,29H,11H2,1-4H3,(H,22,28)(H,25,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
Minia University Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cells after 72 hrs by ELISA				Eur J Med Chem 146: 79-92 (2018) Article DOI: 10.1016/j.ejmech.2018.01.021 BindingDB Entry DOI: 10.7270/Q2HD7Z6B
					More data for this Ligand-Target Pair