BDBM50044816 CHEMBL1576457

SMILES: c1coc(c1)-c1nnc2sc(nn12)-c1ccccn1

InChI Key: InChIKey=JFRLXYHUYUYAJL-UHFFFAOYSA-N

Data: 4 KI  4 IC50

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 8 hits for monomerid = 50044816   

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-1 (Homo sapiens (Human))	BDBM50044816 (CHEMBL1576457) Show SMILES c1coc(c1)-c1nnc2sc(nn12)-c1ccccn1 Show InChI InChI=1S/C12H7N5OS/c1-2-6-13-8(4-1)11-16-17-10(9-5-3-7-18-9)14-15-12(17)19-11/h1-7H	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate asse...				Bioorg Med Chem Lett 24: 3050-6 (2014) Article DOI: 10.1016/j.bmcl.2014.05.028 BindingDB Entry DOI: 10.7270/Q2MW2JSV
					More data for this Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1 (Homo sapiens (Human))	BDBM50044816 (CHEMBL1576457) Show SMILES c1coc(c1)-c1nnc2sc(nn12)-c1ccccn1 Show InChI InChI=1S/C12H7N5OS/c1-2-6-13-8(4-1)11-16-17-10(9-5-3-7-18-9)14-15-12(17)19-11/h1-7H	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.41E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of human SIRT1 F414A mutant expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibit...				Bioorg Med Chem Lett 24: 3050-6 (2014) Article DOI: 10.1016/j.bmcl.2014.05.028 BindingDB Entry DOI: 10.7270/Q2MW2JSV
					More data for this Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1 (Homo sapiens (Human))	BDBM50044816 (CHEMBL1576457) Show SMILES c1coc(c1)-c1nnc2sc(nn12)-c1ccccn1 Show InChI InChI=1S/C12H7N5OS/c1-2-6-13-8(4-1)11-16-17-10(9-5-3-7-18-9)14-15-12(17)19-11/h1-7H	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.91E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of human SIRT1 I347A mutant expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibit...				Bioorg Med Chem Lett 24: 3050-6 (2014) Article DOI: 10.1016/j.bmcl.2014.05.028 BindingDB Entry DOI: 10.7270/Q2MW2JSV
					More data for this Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1 (Homo sapiens (Human))	BDBM50044816 (CHEMBL1576457) Show SMILES c1coc(c1)-c1nnc2sc(nn12)-c1ccccn1 Show InChI InChI=1S/C12H7N5OS/c1-2-6-13-8(4-1)11-16-17-10(9-5-3-7-18-9)14-15-12(17)19-11/h1-7H	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.89E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of human SIRT1 F273L mutant expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibit...				Bioorg Med Chem Lett 24: 3050-6 (2014) Article DOI: 10.1016/j.bmcl.2014.05.028 BindingDB Entry DOI: 10.7270/Q2MW2JSV
					More data for this Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1 (Homo sapiens (Human))	BDBM50044816 (CHEMBL1576457) Show SMILES c1coc(c1)-c1nnc2sc(nn12)-c1ccccn1 Show InChI InChI=1S/C12H7N5OS/c1-2-6-13-8(4-1)11-16-17-10(9-5-3-7-18-9)14-15-12(17)19-11/h1-7H	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of human SIRT1 F273L mutant expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibit...				Bioorg Med Chem Lett 24: 3050-6 (2014) Article DOI: 10.1016/j.bmcl.2014.05.028 BindingDB Entry DOI: 10.7270/Q2MW2JSV
					More data for this Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1 (Homo sapiens (Human))	BDBM50044816 (CHEMBL1576457) Show SMILES c1coc(c1)-c1nnc2sc(nn12)-c1ccccn1 Show InChI InChI=1S/C12H7N5OS/c1-2-6-13-8(4-1)11-16-17-10(9-5-3-7-18-9)14-15-12(17)19-11/h1-7H	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of human SIRT1 F414A mutant expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibit...				Bioorg Med Chem Lett 24: 3050-6 (2014) Article DOI: 10.1016/j.bmcl.2014.05.028 BindingDB Entry DOI: 10.7270/Q2MW2JSV
					More data for this Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1 (Homo sapiens (Human))	BDBM50044816 (CHEMBL1576457) Show SMILES c1coc(c1)-c1nnc2sc(nn12)-c1ccccn1 Show InChI InChI=1S/C12H7N5OS/c1-2-6-13-8(4-1)11-16-17-10(9-5-3-7-18-9)14-15-12(17)19-11/h1-7H	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.79E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of human SIRT1 I347A mutant expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibit...				Bioorg Med Chem Lett 24: 3050-6 (2014) Article DOI: 10.1016/j.bmcl.2014.05.028 BindingDB Entry DOI: 10.7270/Q2MW2JSV
					More data for this Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1 (Homo sapiens (Human))	BDBM50044816 (CHEMBL1576457) Show SMILES c1coc(c1)-c1nnc2sc(nn12)-c1ccccn1 Show InChI InChI=1S/C12H7N5OS/c1-2-6-13-8(4-1)11-16-17-10(9-5-3-7-18-9)14-15-12(17)19-11/h1-7H	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate asse...				Bioorg Med Chem Lett 24: 3050-6 (2014) Article DOI: 10.1016/j.bmcl.2014.05.028 BindingDB Entry DOI: 10.7270/Q2MW2JSV
					More data for this Ligand-Target Pair