BDBM50148776 CHEMBL3769988

SMILES: Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccccc3)s2)n1

InChI Key: InChIKey=LHMBJRUBDQYYSV-UHFFFAOYSA-N

Data: 6 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50148776   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
NAD-dependent deacetylase sirtuin 2 (Homo sapiens (Human))	BDBM50148776 (CHEMBL3769988) Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccccc3)s2)n1 Show InChI InChI=1S/C18H18N4OS2/c1-12-8-13(2)21-18(20-12)24-11-16(23)22-17-19-10-15(25-17)9-14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,19,22,23)	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	3.75E+3	n/a	n/a	n/a	n/a	n/a	n/a
Albert-Ludwigs-University Freiburg Curated by ChEMBL					Assay Description Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader ...				J Med Chem 59: 1599-612 (2016) BindingDB Entry DOI: 10.7270/Q2HX1FH2
					More data for this Ligand-Target Pair				3D Structure (crystal)
NAD-Dependent Deacetylase Sirtuin-1 (Homo sapiens (Human))	BDBM50148776 (CHEMBL3769988) Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccccc3)s2)n1 Show InChI InChI=1S/C18H18N4OS2/c1-12-8-13(2)21-18(20-12)24-11-16(23)22-17-19-10-15(25-17)9-14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,19,22,23)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Albert-Ludwigs-University Freiburg Curated by ChEMBL					Assay Description Inhibition of GST-tagged human SIRT1 (133 to 747 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method				J Med Chem 59: 1599-612 (2016) BindingDB Entry DOI: 10.7270/Q2HX1FH2
					More data for this Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2 (Homo sapiens (Human))	BDBM50148776 (CHEMBL3769988) Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccccc3)s2)n1 Show InChI InChI=1S/C18H18N4OS2/c1-12-8-13(2)21-18(20-12)24-11-16(23)22-17-19-10-15(25-17)9-14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,19,22,23)	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Freiburg Curated by ChEMBL					Assay Description Inhibition of human sirtuin 2 (25 to 389 residues) assessed as inhibition of substrate deacetylation using ZMAL as substrate incubated for 4 hrs by f...				J Med Chem 62: 8733-8759 (2019) Article DOI: 10.1021/acs.jmedchem.9b00638
					More data for this Ligand-Target Pair				3D Structure (crystal)
NAD-dependent deacetylase sirtuin 2 (Homo sapiens (Human))	BDBM50148776 (CHEMBL3769988) Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccccc3)s2)n1 Show InChI InChI=1S/C18H18N4OS2/c1-12-8-13(2)21-18(20-12)24-11-16(23)22-17-19-10-15(25-17)9-14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,19,22,23)	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3.75E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Freiburg Curated by ChEMBL					Assay Description Inhibition of recombinant human His10-tagged Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate meas...				J Med Chem 61: 482-491 (2018) Article DOI: 10.1021/acs.jmedchem.6b01872 BindingDB Entry DOI: 10.7270/Q24B33Z7
					More data for this Ligand-Target Pair				3D Structure (crystal)
NAD-dependent deacetylase sirtuin 1 (Homo sapiens (Human))	BDBM50148776 (CHEMBL3769988) Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccccc3)s2)n1 Show InChI InChI=1S/C18H18N4OS2/c1-12-8-13(2)21-18(20-12)24-11-16(23)22-17-19-10-15(25-17)9-14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,19,22,23)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Freiburg Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged Sirt1 (133 to 747 residues) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluor...				J Med Chem 61: 482-491 (2018) Article DOI: 10.1021/acs.jmedchem.6b01872 BindingDB Entry DOI: 10.7270/Q24B33Z7
					More data for this Ligand-Target Pair
NAD-dependent deacetylase sirtuin 3 (Homo sapiens (Human))	BDBM50148776 (CHEMBL3769988) Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccccc3)s2)n1 Show InChI InChI=1S/C18H18N4OS2/c1-12-8-13(2)21-18(20-12)24-11-16(23)22-17-19-10-15(25-17)9-14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,19,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Freiburg Curated by ChEMBL					Assay Description Inhibition of recombinant human His10-tagged Sirt3 (118 to 395 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate mea...				J Med Chem 61: 482-491 (2018) Article DOI: 10.1021/acs.jmedchem.6b01872 BindingDB Entry DOI: 10.7270/Q24B33Z7
					More data for this Ligand-Target Pair