BindingDB PrimarySearch

BDBM50087812 CHEMBL3426787

SMILES: COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1

InChI Key: InChIKey=NCWIQXPFJORNJP-UHFFFAOYSA-N

Data: 2 KI 8 IC50 5 Kd

PDB links: 2 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50087812
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
Heat shock protein 90 beta (Canis familiaris)	BDBM50087812 (CHEMBL3426787) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hauptman-Woodward Medical Research Institute Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from full length dog GRP94 at 277 K after 5 hrs by fluorescence polarization assay				J Med Chem 61: 2793-2805 (2018) Article DOI: 10.1021/acs.jmedchem.7b01608 BindingDB Entry DOI: 10.7270/Q2P84FCD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50087812 (CHEMBL3426787) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hauptman-Woodward Medical Research Institute Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from human HSP90alpha at 277 K after 5 hrs by fluorescence polarization assay				J Med Chem 61: 2793-2805 (2018) Article DOI: 10.1021/acs.jmedchem.7b01608 BindingDB Entry DOI: 10.7270/Q2P84FCD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Endoplasmin (Homo sapiens (Human))	BDBM50087812 (CHEMBL3426787) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.15E+3	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of FITC-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
Sloan-Kettering Curated by ChEMBL					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50087812 (CHEMBL3426787) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of GRP94 (unknown origin) expressed in HEK293 cells assessed as reduction of Toll-like receptor trafficking to cell membrane treated for 2...				J Med Chem 58: 7611-33 (2015) BindingDB Entry DOI: 10.7270/Q2QZ2CSD
Shandong University Curated by ChEMBL					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50087812 (CHEMBL3426787) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	1.14E+3	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer				J Med Chem 59: 3471-88 (2016) BindingDB Entry DOI: 10.7270/Q2H133X3
The University of Kansas Curated by ChEMBL					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50087812 (CHEMBL3426787) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	1.31E+4	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer				J Med Chem 59: 3471-88 (2016) BindingDB Entry DOI: 10.7270/Q2H133X3
The University of Kansas Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50087812 (CHEMBL3426787) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.32E+4	n/a	n/a	n/a	n/a	n/a	n/a
Hauptman-Woodward Medical Research Institute Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from human HSP90alpha at 277 K after 5 hrs by fluorescence polarization assay				J Med Chem 61: 2793-2805 (2018) Article DOI: 10.1021/acs.jmedchem.7b01608 BindingDB Entry DOI: 10.7270/Q2P84FCD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein 90 beta (Canis familiaris)	BDBM50087812 (CHEMBL3426787) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Hauptman-Woodward Medical Research Institute Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from full length dog GRP94 at 277 K after 5 hrs by fluorescence polarization assay				J Med Chem 61: 2793-2805 (2018) Article DOI: 10.1021/acs.jmedchem.7b01608 BindingDB Entry DOI: 10.7270/Q2P84FCD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50087812 (CHEMBL3426787) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	620	n/a	n/a	n/a	n/a	n/a
Hauptman-Woodward Medical Research Institute Curated by ChEMBL					Assay Description Binding affinity to human N-terminal 6His-tagged HSP90alpha (1 to 236 residues) expressed in Escherichia coli BL21star/Rosetta2 (DE3) at 298 K by ITC...				J Med Chem 61: 2793-2805 (2018) Article DOI: 10.1021/acs.jmedchem.7b01608 BindingDB Entry DOI: 10.7270/Q2P84FCD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Endoplasmin (Homo sapiens (Human))	BDBM50087812 (CHEMBL3426787) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.14E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Binding affinity to GRP94 N-domain (unknown origin)				J Med Chem 61: 9513-9533 (2018) Article DOI: 10.1021/acs.jmedchem.8b00800 BindingDB Entry DOI: 10.7270/Q2BK1FZW
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50087812 (CHEMBL3426787) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.31E+4	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant HSP90alpha expressed in Escherichia coli by fluorescence polarization assay				J Med Chem 61: 9513-9533 (2018) Article DOI: 10.1021/acs.jmedchem.8b00800 BindingDB Entry DOI: 10.7270/Q2BK1FZW
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein 90 beta (Canis familiaris)	BDBM50087812 (CHEMBL3426787) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.38E+3	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to canine GRP94 incubated for 5 hrs by fluorescence polarization assay				J Med Chem 61: 9513-9533 (2018) Article DOI: 10.1021/acs.jmedchem.8b00800 BindingDB Entry DOI: 10.7270/Q2BK1FZW
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50087812 (CHEMBL3426787) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	620	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to HSP90alpha (unknown origin) incubated for 5 hrs by fluorescence polarization assay				J Med Chem 61: 9513-9533 (2018) Article DOI: 10.1021/acs.jmedchem.8b00800 BindingDB Entry DOI: 10.7270/Q2BK1FZW
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Endoplasmin (Homo sapiens (Human))	BDBM50087812 (CHEMBL3426787) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
Sloan-Kettering Curated by ChEMBL					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50087812 (CHEMBL3426787) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
Sloan-Kettering Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)