BindingDB PrimarySearch

BDBM60996 5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxy-benzoic acid::5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-hydroxybenzoic acid::5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid::5-[(3-carboxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-(3-carboxy-4-oxidanyl-phenyl)methyl]-2-oxidanyl-benzoic acid::Aurintricarboxylic acid::MLS002153482::SMR000326731::cid_2259

SMILES: [#8]-[#6](=O)-[#6]-1=[#6]\[#6](-[#6]=[#6]-[#6]-1=O)=[#6](\c1ccc(-[#8])c(c1)-[#6](-[#8])=O)-c1ccc(-[#8])c(c1)-[#6](-[#8])=O

InChI Key: InChIKey=GIXWDMTZECRIJT-UHFFFAOYSA-N

Data: 18 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 60996
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Cruzipain (Trypanosoma cruzi)	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of cruzain in presence of 0.01% Triton X-100				J Med Chem 51: 2502-11 (2008) Article DOI: 10.1021/jm701500e BindingDB Entry DOI: 10.7270/Q23R0TQG
University of California San Francisco Curated by ChEMBL					More data for this Ligand-Target Pair
cysteine protease ATG4B isoform a (Homo sapiens (Human))	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Advanced Chemistry of Catalonia Curated by ChEMBL					Assay Description Inhibition of ATG4B (unknown origin) using ProLC3B as substrate by LC/MS analysis				Eur J Med Chem 178: 648-666 (2019) Article DOI: 10.1016/j.ejmech.2019.05.086
					More data for this Ligand-Target Pair
cysteine protease ATG4B isoform a (Homo sapiens (Human))	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of Atg4B (unknown origin) using YFP-LC3B-EmGFP as substrate after 40 mins by FRET-based assay				Eur J Med Chem 123: 631-638 (2016) Article DOI: 10.1016/j.ejmech.2016.07.073 BindingDB Entry DOI: 10.7270/Q2FT8P1P
University of Antwerp Curated by ChEMBL					More data for this Ligand-Target Pair
cysteine protease ATG4B isoform a (Homo sapiens (Human))	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged Atg4B expressed in Escherichia coli using LC3B-GST as substrate after 6 mins by SDS-PAGE assay				Eur J Med Chem 123: 631-638 (2016) Article DOI: 10.1016/j.ejmech.2016.07.073 BindingDB Entry DOI: 10.7270/Q2FT8P1P
University of Antwerp Curated by ChEMBL					More data for this Ligand-Target Pair
DNA polymerase iota (Homo sapiens (Human))	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Health Center Curated by ChEMBL					Assay Description Inhibition of human recombinant DNA polymerase iota expressed in Baculovirus expression system using TAMRA/BHQ-2-labeled primer/template measured at ...				J Med Chem 59: 9321-9336 (2016) BindingDB Entry DOI: 10.7270/Q2ZC84TJ
University of Connecticut Health Center Curated by ChEMBL					More data for this Ligand-Target Pair
DNA polymerase eta (Homo sapiens (Human))	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Health Center Curated by ChEMBL					Assay Description Inhibition of human recombinant DNA polymerase eta expressed in Baculovirus expression system using TAMRA/BHQ-2-labeled primer/template measured at 2...				J Med Chem 59: 9321-9336 (2016) BindingDB Entry DOI: 10.7270/Q2ZC84TJ
University of Connecticut Health Center Curated by ChEMBL					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Inhibition of cruzain				J Med Chem 51: 2502-11 (2008) Article DOI: 10.1021/jm701500e BindingDB Entry DOI: 10.7270/Q23R0TQG
University of California San Francisco Curated by ChEMBL					More data for this Ligand-Target Pair
Complement component C9 (Homo sapiens)	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibition of C9 binding to C5b678 in zymogen activated human serum assessed as suppression of human erythrocyte lysis after 1 hr by ELISA				J Med Chem 61: 3253-3276 (2018) Article DOI: 10.1021/acs.jmedchem.7b00882 BindingDB Entry DOI: 10.7270/Q2MK6GJ9
The University of Queensland Curated by ChEMBL					More data for this Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1) (Homo sapiens (Human))	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Russian Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of APE1 (unknown origin)				Bioorg Med Chem 25: 2531-2544 (2017) Article DOI: 10.1016/j.bmc.2017.01.028 BindingDB Entry DOI: 10.7270/Q2P55R4B
Russian Academy of Sciences Curated by ChEMBL					More data for this Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1) (Homo sapiens (Human))	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Russian Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of human APE1 preincubated for 15 mins followed by substrate addition by HTS assay				Bioorg Med Chem 25: 2531-2544 (2017) Article DOI: 10.1016/j.bmc.2017.01.028 BindingDB Entry DOI: 10.7270/Q2P55R4B
Russian Academy of Sciences Curated by ChEMBL					More data for this Ligand-Target Pair
Thiosulfate sulfurtransferase (Homo sapiens)	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE 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
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric ...				Bioorg Med Chem Lett 29: 1106-1112 (2019) Article DOI: 10.1016/j.bmcl.2019.02.028
Indiana University School of Medicine Curated by ChEMBL					More data for this Ligand-Target Pair
HSP60/HSP10 (Homo sapiens)	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Roset...				Bioorg Med Chem Lett 29: 1106-1112 (2019) Article DOI: 10.1016/j.bmcl.2019.02.028
Indiana University School of Medicine Curated by ChEMBL					More data for this Ligand-Target Pair
60 kDa chaperonin (Escherichia coli)	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>2.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of ATPase activity of Escherichia coli GroEL expressed in Escherichia coliDH5alpha incubated for 60 mins using ATP by spectrometric analys...				Bioorg Med Chem Lett 29: 1106-1112 (2019) Article DOI: 10.1016/j.bmcl.2019.02.028
Indiana University School of Medicine Curated by ChEMBL					More data for this Ligand-Target Pair
10 kDa chaperonin (Escherichia coli)	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed a...				Bioorg Med Chem Lett 29: 1106-1112 (2019) Article DOI: 10.1016/j.bmcl.2019.02.028
Indiana University School of Medicine Curated by ChEMBL					More data for this Ligand-Target Pair
10 kDa chaperonin (Escherichia coli)	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	570	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed ...				Bioorg Med Chem Lett 29: 1106-1112 (2019) Article DOI: 10.1016/j.bmcl.2019.02.028
Indiana University School of Medicine Curated by ChEMBL					More data for this Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens (Human))	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Russian Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of recombinant TDP1 (unknown origin) using 5'-32P-labeled N14Y DNA substrate incubated for 20 mins by PAGE analysis				Bioorg Med Chem 24: 5017-5027 (2016) Article DOI: 10.1016/j.bmc.2016.09.045
Russian Academy of Sciences Curated by ChEMBL					More data for this Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens (Human))	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Russian Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of recombinant TDP1 (unknown origin) expressed in Escherichia coli Rosetta2(DE3) using 3'-FITC labeled 13-mer DNA as substrate by Gyrasol ...				Bioorg Med Chem 24: 5017-5027 (2016) Article DOI: 10.1016/j.bmc.2016.09.045
Russian Academy of Sciences Curated by ChEMBL					More data for this Ligand-Target Pair
DNA-3-methyladenine glycosylase (Homo sapiens (Human))	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Curated by ChEMBL					Assay Description Inhibition of human purified MPG pre-incubated with compound for 10 mins followed by addition of 1,N6 ethenoadenine containing 32P-labeled duplex oli...				Bioorg Med Chem 23: 1102-11 (2015) Article DOI: 10.1016/j.bmc.2014.12.067 BindingDB Entry DOI: 10.7270/Q2M32XHW
Georgetown University Curated by ChEMBL					More data for this Ligand-Target Pair