Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 455.4 BDBM50544228

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 hits in this display   

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
Nuclear receptor corepressor 1 (Homo sapiens (Human))	BDBM50544228 (CHEMBL4647164) Show SMILES CN1CC(C1)C(=O)N[C@@H](CCCCCC(=O)c1ccon1)c1nnc(o1)-c1ccccc1F |r| Show InChI InChI=1S/C23H26FN5O4/c1-29-13-15(14-29)21(31)25-19(9-3-2-4-10-20(30)18-11-12-32-28-18)23-27-26-22(33-23)16-7-5-6-8-17(16)24/h5-8,11-12,15,19H,2-4,9-10,13-14H2,1H3,(H,25,31)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (1 to 899 residues) expressed in HEK293F cells using FLUOR DE LYS as s...				ACS Med Chem Lett 11: 1476-1483 (2020) Article DOI: 10.1021/acsmedchemlett.0c00302 BindingDB Entry DOI: 10.7270/Q2RV0S85
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50544228 (CHEMBL4647164) Show SMILES CN1CC(C1)C(=O)N[C@@H](CCCCCC(=O)c1ccon1)c1nnc(o1)-c1ccccc1F |r| Show InChI InChI=1S/C23H26FN5O4/c1-29-13-15(14-29)21(31)25-19(9-3-2-4-10-20(30)18-11-12-32-28-18)23-27-26-22(33-23)16-7-5-6-8-17(16)24/h5-8,11-12,15,19H,2-4,9-10,13-14H2,1H3,(H,25,31)/t19-/m0/s1	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	51	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs follo...				ACS Med Chem Lett 11: 1476-1483 (2020) Article DOI: 10.1021/acsmedchemlett.0c00302 BindingDB Entry DOI: 10.7270/Q2RV0S85
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50544228 (CHEMBL4647164) Show SMILES CN1CC(C1)C(=O)N[C@@H](CCCCCC(=O)c1ccon1)c1nnc(o1)-c1ccccc1F |r| Show InChI InChI=1S/C23H26FN5O4/c1-29-13-15(14-29)21(31)25-19(9-3-2-4-10-20(30)18-11-12-32-28-18)23-27-26-22(33-23)16-7-5-6-8-17(16)24/h5-8,11-12,15,19H,2-4,9-10,13-14H2,1H3,(H,25,31)/t19-/m0/s1	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	101	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of full length human recombinant FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using FLUOR DE LYS as substrate preincubate...				ACS Med Chem Lett 11: 1476-1483 (2020) Article DOI: 10.1021/acsmedchemlett.0c00302 BindingDB Entry DOI: 10.7270/Q2RV0S85
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50544228 (CHEMBL4647164) Show SMILES CN1CC(C1)C(=O)N[C@@H](CCCCCC(=O)c1ccon1)c1nnc(o1)-c1ccccc1F |r| Show InChI InChI=1S/C23H26FN5O4/c1-29-13-15(14-29)21(31)25-19(9-3-2-4-10-20(30)18-11-12-32-28-18)23-27-26-22(33-23)16-7-5-6-8-17(16)24/h5-8,11-12,15,19H,2-4,9-10,13-14H2,1H3,(H,25,31)/t19-/m0/s1	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	>900	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of HDAC6 (unknown origin) using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins...				ACS Med Chem Lett 11: 1476-1483 (2020) Article DOI: 10.1021/acsmedchemlett.0c00302 BindingDB Entry DOI: 10.7270/Q2RV0S85
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50544228 (CHEMBL4647164) Show SMILES CN1CC(C1)C(=O)N[C@@H](CCCCCC(=O)c1ccon1)c1nnc(o1)-c1ccccc1F |r| Show InChI InChI=1S/C23H26FN5O4/c1-29-13-15(14-29)21(31)25-19(9-3-2-4-10-20(30)18-11-12-32-28-18)23-27-26-22(33-23)16-7-5-6-8-17(16)24/h5-8,11-12,15,19H,2-4,9-10,13-14H2,1H3,(H,25,31)/t19-/m0/s1	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	>900	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 expressed in Escherichia coli using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addi...				ACS Med Chem Lett 11: 1476-1483 (2020) Article DOI: 10.1021/acsmedchemlett.0c00302 BindingDB Entry DOI: 10.7270/Q2RV0S85
					More data for this Ligand-Target Pair
Histone deacetylase 1/2/3/8 (Homo sapiens (Human))	BDBM50544228 (CHEMBL4647164) Show SMILES CN1CC(C1)C(=O)N[C@@H](CCCCCC(=O)c1ccon1)c1nnc(o1)-c1ccccc1F |r| Show InChI InChI=1S/C23H26FN5O4/c1-29-13-15(14-29)21(31)25-19(9-3-2-4-10-20(30)18-11-12-32-28-18)23-27-26-22(33-23)16-7-5-6-8-17(16)24/h5-8,11-12,15,19H,2-4,9-10,13-14H2,1H3,(H,25,31)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of class 1 HDAC in human Jurkat model of HIV latency assessed as reactivation of HIV latency incubated for 20 hrs in presence of 5% NHS by...				ACS Med Chem Lett 11: 1476-1483 (2020) Article DOI: 10.1021/acsmedchemlett.0c00302 BindingDB Entry DOI: 10.7270/Q2RV0S85
					More data for this Ligand-Target Pair