BindingDB PrimarySearch

BDBM50117090 (E,E)-Psammaplin A::3-(3-Bromo-4-hydroxy-phenyl)-N-(2-{2-[3-(3-bromo-4-hydroxy-phenyl)-2-hydroxyimino-propionylamino]-ethyldisulfanyl}-ethyl)-2-[(E)-hydroxyimino]-propionamide::3-(3-Bromo-4-hydroxy-phenyl)-N-(2-{2-[3-(3-bromo-4-hydroxy-phenyl)-2-hydroxyimino-propionylamino]-ethyldisulfanyl}-ethyl)-2-hydroxyimino-propionamide::3-(3-Bromo-4-hydroxy-phenyl)-N-[2-(2-{3-(3-bromo-4-hydroxy-phenyl)-2-[(E)-hydroxyimino]-propionylamino}-ethyldisulfanyl)-ethyl]-2-[(E)-hydroxyimino]-propionamide::3-(3-bromo-4-hydroxy-phenyl)-N-[2-(2-{3-(3-bromo-4-hydroxy-phenyl)-2-[hydroxyimino]-propionylamino}-ethyldisulfanyl)-ethyl]-2-[hydroxyimino]-propionamide::CHEMBL83747::Psammaplin A

SMILES: Oc1ccc(CC(N=O)C(=O)NCCSSCCNC(=O)C(Cc2ccc(O)c(Br)c2)N=O)cc1Br

InChI Key: InChIKey=GLBYQIQGWFGGQH-UHFFFAOYSA-N

Data: 10 IC50 1 EC50

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50117090
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
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50117090 ((E,E)-Psammaplin A \| 3-(3-Bromo-4-hydroxy-phenyl)-...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Displacement of [125I]DPCPX from adenosine A1 receptor in rat brain				J Nat Prod 63: 393-5 (2000) BindingDB Entry DOI: 10.7270/Q26H4H5M
Griffith University Curated by ChEMBL					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117090 ((E,E)-Psammaplin A \| 3-(3-Bromo-4-hydroxy-phenyl)-...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor (Homo sapiens (Human))	BDBM50117090 ((E,E)-Psammaplin A \| 3-(3-Bromo-4-hydroxy-phenyl)-...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a
University of Mississippi Curated by ChEMBL					Assay Description Activation of PPARgamma (unknown origin) transfected in human MCF7 cells by luciferase reporter gene assay				J Nat Prod 69: 547-52 (2006) Article DOI: 10.1021/np050397q BindingDB Entry DOI: 10.7270/Q2P26XWM
University of Mississippi Curated by ChEMBL					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117090 ((E,E)-Psammaplin A \| 3-(3-Bromo-4-hydroxy-phenyl)-...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
The Scripps Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117090 ((E,E)-Psammaplin A \| 3-(3-Bromo-4-hydroxy-phenyl)-...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
The Scripps Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50117090 ((E,E)-Psammaplin A \| 3-(3-Bromo-4-hydroxy-phenyl)-...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Shenyang Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa cells using Fluor deLys as substrate assessed as deacetylation of substrate by fluorescence assay				Bioorg Med Chem Lett 26: 4372-6 (2016) Article DOI: 10.1016/j.bmcl.2015.12.094
Shenyang Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Cereblon/Histone deacetylase 6 (Homo sapiens (Human))	BDBM50117090 ((E,E)-Psammaplin A \| 3-(3-Bromo-4-hydroxy-phenyl)-...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Imperial College London Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...				J Med Chem 55: 1731-50 (2012) Article DOI: 10.1021/jm2016182 BindingDB Entry DOI: 10.7270/Q22F7PHC
Imperial College London Curated by ChEMBL					More data for this Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1) (Homo sapiens (Human))	BDBM50117090 ((E,E)-Psammaplin A \| 3-(3-Bromo-4-hydroxy-phenyl)-...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18.6	n/a	n/a	n/a	n/a	n/a	n/a
Imperial College London Curated by ChEMBL					Assay Description Inhibition of semi-purified DNMT1				J Med Chem 55: 1731-50 (2012) Article DOI: 10.1021/jm2016182 BindingDB Entry DOI: 10.7270/Q22F7PHC
Imperial College London Curated by ChEMBL					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50117090 ((E,E)-Psammaplin A \| 3-(3-Bromo-4-hydroxy-phenyl)-...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Imperial College London Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...				J Med Chem 55: 1731-50 (2012) Article DOI: 10.1021/jm2016182 BindingDB Entry DOI: 10.7270/Q22F7PHC
Imperial College London Curated by ChEMBL					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50117090 ((E,E)-Psammaplin A \| 3-(3-Bromo-4-hydroxy-phenyl)-...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Shenyang Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa cells using Fluor deLys as substrate assessed as deacetylation of substrate by fluorescence assay				Bioorg Med Chem Lett 26: 4372-6 (2016) Article DOI: 10.1016/j.bmcl.2015.12.094
Shenyang Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
UDP-glucose 4-epimerase (Homo sapiens (Human))	BDBM50117090 ((E,E)-Psammaplin A \| 3-(3-Bromo-4-hydroxy-phenyl)-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human GalE by HPAEC assay				Bioorg Med Chem Lett 16: 5744-7 (2006) Article DOI: 10.1016/j.bmcl.2006.08.091 BindingDB Entry DOI: 10.7270/Q2RJ4K83
University of Dundee Curated by ChEMBL					More data for this Ligand-Target Pair