BDBM20745 8-Sulfanyladenine::8-[(2-iodo-5-methoxyphenyl)sulfanyl]-9-(pent-4-yn-1-yl)-9H-purin-6-amine::CHEMBL191635::Pent-4-ynyl analogue, 4

SMILES: COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1

InChI Key: InChIKey=MWCNYHTYHZRDKU-UHFFFAOYSA-N

Data: 2 IC50  5 EC50

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 7 hits for monomerid = 20745   

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
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20745 (8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...) Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1 Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	280	n/a	n/a	7.2	37
Conforma Therapeutics Corporation					Assay Description EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...				J Med Chem 49: 817-28 (2006) Article DOI: 10.1021/jm0503087 BindingDB Entry DOI: 10.7270/Q2BC3WT5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM20745 (8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...) Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1 Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	2.97E+4	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Effective concentration of compound against heat shock protein HSP90 determined in normal lung cells				J Med Chem 48: 2892-905 (2005) Article DOI: 10.1021/jm049012b BindingDB Entry DOI: 10.7270/Q2N29WF6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Mus musculus)	BDBM20745 (8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...) Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1 Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	50	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha				J Med Chem 48: 2892-905 (2005) Article DOI: 10.1021/jm049012b BindingDB Entry DOI: 10.7270/Q2N29WF6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20745 (8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...) Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1 Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibition of Hsp90 assessed as Her2 degradation by cell based assay				Bioorg Med Chem 17: 2225-35 (2009) Article DOI: 10.1016/j.bmc.2008.10.087 BindingDB Entry DOI: 10.7270/Q2T72JCS
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM20745 (8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...) Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1 Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	3.05E+4	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Effective concentration of compound against heat shock protein HSP90 determined in normal brain cells				J Med Chem 48: 2892-905 (2005) Article DOI: 10.1021/jm049012b BindingDB Entry DOI: 10.7270/Q2N29WF6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM20745 (8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...) Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1 Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	2.67E+4	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Effective concentration of compound against heat shock protein HSP90 determined in normal heart cells				J Med Chem 48: 2892-905 (2005) Article DOI: 10.1021/jm049012b BindingDB Entry DOI: 10.7270/Q2N29WF6
					More data for this Ligand-Target Pair
Heat Shock Protein 90 (Hsp90) (Homo sapiens (Human))	BDBM20745 (8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...) Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1 Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	810	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells				J Med Chem 48: 2892-905 (2005) Article DOI: 10.1021/jm049012b BindingDB Entry DOI: 10.7270/Q2N29WF6
					More data for this Ligand-Target Pair