BDBM313768 US10167285, Example 13

SMILES: COc1ccc(Br)c(SC2Nc3cnc(F)nc3N2CCCC#C)c1OC

InChI Key: InChIKey=ISCOFXMMHSWVIK-UHFFFAOYSA-N

Data: 2 IC50  1 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 3 hits for monomerid = 313768   

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-alpha (Homo sapiens (Human))	BDBM313768 (US10167285, Example 13) Show SMILES COc1ccc(Br)c(SC2Nc3cnc(F)nc3N2CCCC#C)c1OC Show InChI InChI=1S/C18H18BrFN4O2S/c1-4-5-6-9-24-16-12(10-21-17(20)23-16)22-18(24)27-15-11(19)7-8-13(25-2)14(15)26-3/h1,7-8,10,18,22H,5-6,9H2,2-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	>1.50E+4	n/a	n/a	n/a	n/a
Memorial Sloan Kettering Cancer Center US Patent					Assay Description The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...				US Patent US10167285 (2019) BindingDB Entry DOI: 10.7270/Q2BZ684R
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM313768 (US10167285, Example 13) Show SMILES COc1ccc(Br)c(SC2Nc3cnc(F)nc3N2CCCC#C)c1OC Show InChI InChI=1S/C18H18BrFN4O2S/c1-4-5-6-9-24-16-12(10-21-17(20)23-16)22-18(24)27-15-11(19)7-8-13(25-2)14(15)26-3/h1,7-8,10,18,22H,5-6,9H2,2-3H3	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan Kettering Cancer Center US Patent									US Patent US10167285 (2019) BindingDB Entry DOI: 10.7270/Q2BZ684R
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM313768 (US10167285, Example 13) Show SMILES COc1ccc(Br)c(SC2Nc3cnc(F)nc3N2CCCC#C)c1OC Show InChI InChI=1S/C18H18BrFN4O2S/c1-4-5-6-9-24-16-12(10-21-17(20)23-16)22-18(24)27-15-11(19)7-8-13(25-2)14(15)26-3/h1,7-8,10,18,22H,5-6,9H2,2-3H3	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan Kettering Cancer Center US Patent									US Patent US10167285 (2019) BindingDB Entry DOI: 10.7270/Q2BZ684R
					More data for this Ligand-Target Pair