BDBM50087810 CHEMBL3426784::US10428068, Compound 52::US10844056, Compound 52::US9630965, Compound 52

SMILES: CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)nccc12

InChI Key: InChIKey=FNNXIVAECASPAR-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50087810   

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
Endoplasmin (Homo sapiens (Human))	BDBM50087810 (CHEMBL3426784 | US10428068, Compound 52 | US108440...) Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)nccc12 Show InChI InChI=1S/C19H22IN5O2S/c1-11(2)22-5-3-7-25-13-4-6-23-18(21)17(13)24-19(25)28-16-9-15-14(8-12(16)20)26-10-27-15/h4,6,8-9,11,22H,3,5,7,10H2,1-2H3,(H2,21,23)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	101	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
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50087810 (CHEMBL3426784 | US10428068, Compound 52 | US108440...) Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)nccc12 Show InChI InChI=1S/C19H22IN5O2S/c1-11(2)22-5-3-7-25-13-4-6-23-18(21)17(13)24-19(25)28-16-9-15-14(8-12(16)20)26-10-27-15/h4,6,8-9,11,22H,3,5,7,10H2,1-2H3,(H2,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	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
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50087810 (CHEMBL3426784 | US10428068, Compound 52 | US108440...) Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)nccc12 Show InChI InChI=1S/C19H22IN5O2S/c1-11(2)22-5-3-7-25-13-4-6-23-18(21)17(13)24-19(25)28-16-9-15-14(8-12(16)20)26-10-27-15/h4,6,8-9,11,22H,3,5,7,10H2,1-2H3,(H2,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Curis, Inc. US Patent					Assay Description A fluorescein isothiocyanate (FITC) labeled GM was purchase from InvivoGen (ant-fgl-1). The interaction between HSP90 and labeled GM forms the basis ...				US Patent US10844056 (2020)
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50087810 (CHEMBL3426784 | US10428068, Compound 52 | US108440...) Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)nccc12 Show InChI InChI=1S/C19H22IN5O2S/c1-11(2)22-5-3-7-25-13-4-6-23-18(21)17(13)24-19(25)28-16-9-15-14(8-12(16)20)26-10-27-15/h4,6,8-9,11,22H,3,5,7,10H2,1-2H3,(H2,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Curis, Inc. US Patent					Assay Description HSP90: A fluorescein isothiocyanate (FITC) labeled GM was purchase from InvivoGen (ant-fgl-1). The interaction between HSP90 and labeled GM forms the...				US Patent US10428068 (2019) BindingDB Entry DOI: 10.7270/Q2B56N4C
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50087810 (CHEMBL3426784 | US10428068, Compound 52 | US108440...) Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)nccc12 Show InChI InChI=1S/C19H22IN5O2S/c1-11(2)22-5-3-7-25-13-4-6-23-18(21)17(13)24-19(25)28-16-9-15-14(8-12(16)20)26-10-27-15/h4,6,8-9,11,22H,3,5,7,10H2,1-2H3,(H2,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Curis, Inc. US Patent					Assay Description A fluorescein isothiocyanate (FITC) labeled GM was purchase from InvivoGen (ant-fgl-1). The interaction between HSP90 and labeled GM forms the basis ...				US Patent US9630965 (2017) BindingDB Entry DOI: 10.7270/Q2SF2Z85
					More data for this Ligand-Target Pair