BDBM11979 5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid::CHEMBL115145::MgrA inhibitor, 1::chemical diversity library compound 4

SMILES: OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O

InChI Key: InChIKey=JWQFKVGACKJIAV-UHFFFAOYSA-N

Data: 1 KI  18 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 18 hits for monomerid = 11979   

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
Anthrax Lethal Factor (LF) (Bacillus anthracis)	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.40E+3	-7.71	2.90E+3	n/a	n/a	n/a	n/a	7.2	27
Montana State University					Assay Description For selected lead compounds from fluorescence-based high-throughput screening, Km and Vmax were calculated using the double-reciprocal Lineweaver-Bur...				J Med Chem 49: 5232-44 (2006) Article DOI: 10.1021/jm0605132 BindingDB Entry DOI: 10.7270/Q20C4T19
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.78E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute Curated by ChEMBL					Assay Description Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2				J Med Chem 40: 942-51 (1997) Article DOI: 10.1021/jm960759e BindingDB Entry DOI: 10.7270/Q2NK3FPV
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9.13E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute Curated by ChEMBL					Assay Description Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1				J Med Chem 40: 942-51 (1997) Article DOI: 10.1021/jm960759e BindingDB Entry DOI: 10.7270/Q2NK3FPV
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.18E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute Curated by ChEMBL					Assay Description Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2				J Med Chem 40: 942-51 (1997) Article DOI: 10.1021/jm960759e BindingDB Entry DOI: 10.7270/Q2NK3FPV
					More data for this Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1) (Homo sapiens (Human))	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Deutsches Krebsforschungszentrum Curated by ChEMBL					Assay Description Inhibition of human recombinant DNMT1 expressed in baculovirus-insect cell system by scintillation counting				Bioorg Med Chem 18: 822-9 (2010) Article DOI: 10.1016/j.bmc.2009.11.050 BindingDB Entry DOI: 10.7270/Q2CF9Q69
					More data for this Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B (Homo sapiens (Human))	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Deutsches Krebsforschungszentrum Curated by ChEMBL					Assay Description Inhibition of human recombinant DNMT3B expressed in baculovirus-insect cell system by scintillation counting				Bioorg Med Chem 18: 822-9 (2010) Article DOI: 10.1016/j.bmc.2009.11.050 BindingDB Entry DOI: 10.7270/Q2CF9Q69
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.04E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute Curated by ChEMBL					Assay Description Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1				J Med Chem 40: 942-51 (1997) Article DOI: 10.1021/jm960759e BindingDB Entry DOI: 10.7270/Q2NK3FPV
					More data for this Ligand-Target Pair
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.60E+6	n/a	n/a	n/a	n/a	n/a	n/a
Inha University Curated by ChEMBL					Assay Description Inhibition of PTP1B after 10 mins				Bioorg Med Chem Lett 17: 2760-4 (2007) Article DOI: 10.1016/j.bmcl.2007.02.069 BindingDB Entry DOI: 10.7270/Q2445N91
					More data for this Ligand-Target Pair
HTH-type transcriptional regulator mgrA (MgrA) (Staphylococcus aureus)	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Nottingham Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus Newman His6-tagged MgrA expressed in Escherichia coli BL21(DE3) using 5'-6-F-TAAACAACAAGTTGTCCAAA-3' as substrate...				J Med Chem 56: 1389-404 (2013) Article DOI: 10.1021/jm3014635 BindingDB Entry DOI: 10.7270/Q2BV7J0M
					More data for this Ligand-Target Pair
Genome polyprotein (Dengue virus type 2)	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.52E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Basel Curated by ChEMBL					Assay Description Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site				J Med Chem 53: 1483-95 (2010) Article DOI: 10.1021/jm900776m BindingDB Entry DOI: 10.7270/Q2ST7SNQ
					More data for this Ligand-Target Pair
Genome polyprotein (Dengue virus type 2)	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9.46E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Basel Curated by ChEMBL					Assay Description Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100				J Med Chem 53: 1483-95 (2010) Article DOI: 10.1021/jm900776m BindingDB Entry DOI: 10.7270/Q2ST7SNQ
					More data for this Ligand-Target Pair
Genome polyprotein (Dengue virus type 2)	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.22E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Basel Curated by ChEMBL					Assay Description Inhibition of Dengue virus type 2 NS5 RNA methyltransferase by spin-down assay				J Med Chem 53: 1483-95 (2010) Article DOI: 10.1021/jm900776m BindingDB Entry DOI: 10.7270/Q2ST7SNQ
					More data for this Ligand-Target Pair
Genome polyprotein (Dengue virus type 2)	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.16E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Basel Curated by ChEMBL					Assay Description Inhibition of Dengue virus type 2 NS5 RNA methyltransferase at 8 nM enzyme concentration				J Med Chem 53: 1483-95 (2010) Article DOI: 10.1021/jm900776m BindingDB Entry DOI: 10.7270/Q2ST7SNQ
					More data for this Ligand-Target Pair
Genome polyprotein (Dengue virus type 2)	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.14E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Basel Curated by ChEMBL					Assay Description Inhibition of Dengue virus type 2 NS5 RNA methyltransferase at 80 nM enzyme concentration				J Med Chem 53: 1483-95 (2010) Article DOI: 10.1021/jm900776m BindingDB Entry DOI: 10.7270/Q2ST7SNQ
					More data for this Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3-like (Homo sapiens (Human))	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ du Qu£bec £ Montr£al Curated by ChEMBL					Assay Description Inhibition of DNMT3A/3L (unknown origin) using poly(2'-deoxyinosinic-2'-deoxycytidylic acid) as substrate after 1 hr by scintillation proximity assay				Bioorg Med Chem Lett 29: 826-831 (2019) Article DOI: 10.1016/j.bmcl.2019.01.022
					More data for this Ligand-Target Pair
DNMT3B-DNMT3L complex (Homo sapiens (Human))	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ du Qu£bec £ Montr£al Curated by ChEMBL					Assay Description Inhibition of DNMT3B/3L (unknown origin) using poly(2'-deoxyinosinic-2'-deoxycytidylic acid) as substrate after 1 hr by scintillation proximity assay				Bioorg Med Chem Lett 29: 826-831 (2019) Article DOI: 10.1016/j.bmcl.2019.01.022
					More data for this Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (Homo sapiens (Human))	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ du Qu£bec £ Montr£al Curated by ChEMBL					Assay Description Inhibition of DNMT1 (unknown origin) using biotinylated substrate using [3H]-SAM after 1 hr by scintillation proximity assay				Bioorg Med Chem Lett 29: 826-831 (2019) Article DOI: 10.1016/j.bmcl.2019.01.022
					More data for this Ligand-Target Pair
HTH-type transcriptional regulator mgrA (MgrA) (Staphylococcus aureus)	BDBM11979 (5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...) Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	7.4	7.7
The University of Chicago					Assay Description A fluorescence anisotropy (FA)-based biochemical assay that monitors MgrA-DNA binding. To determine the binding affinity of MgrA to the labeled DNA,...				Chem Biol 18: 1032-41 (2011) Article DOI: 10.1016/j.chembiol.2011.05.014 BindingDB Entry DOI: 10.7270/Q2CN72DF
					More data for this Ligand-Target Pair