BDBM50485842 CHEMBL2170463

SMILES: Cn1nnnc1N1CCC(CCn2c(Sc3cc4OCOc4cc3Br)nc3c(N)ncnc23)CC1

InChI Key: InChIKey=NXQQYPRJLPVRGW-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50485842   

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 90 (Hsp90) (Homo sapiens (Human))	BDBM50485842 (CHEMBL2170463) Show SMILES Cn1nnnc1N1CCC(CCn2c(Sc3cc4OCOc4cc3Br)nc3c(N)ncnc23)CC1 Show InChI InChI=1S/C21H23BrN10O2S/c1-30-20(27-28-29-30)31-5-2-12(3-6-31)4-7-32-19-17(18(23)24-10-25-19)26-21(32)35-16-9-15-14(8-13(16)22)33-11-34-15/h8-10,12H,2-7,11H2,1H3,(H2,23,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Myrexis Inc. Curated by ChEMBL					Assay Description Inhibition of human HSP90 using BODIPY labelled geldanamycin as substrate by fluorescence polarization assay				J Med Chem 55: 7480-501 (2012) Article DOI: 10.1021/jm3004619 BindingDB Entry DOI: 10.7270/Q2CC13JM
					More data for this Ligand-Target Pair
Heat Shock Protein 90 (Hsp90) (Homo sapiens (Human))	BDBM50485842 (CHEMBL2170463) Show SMILES Cn1nnnc1N1CCC(CCn2c(Sc3cc4OCOc4cc3Br)nc3c(N)ncnc23)CC1 Show InChI InChI=1S/C21H23BrN10O2S/c1-30-20(27-28-29-30)31-5-2-12(3-6-31)4-7-32-19-17(18(23)24-10-25-19)26-21(32)35-16-9-15-14(8-13(16)22)33-11-34-15/h8-10,12H,2-7,11H2,1H3,(H2,23,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Myrexis Inc. Curated by ChEMBL					Assay Description Inhibition of human HSP90 in HCT116 cells expressing Her2 gene assessed as degradation of Her2 after 4 hrs by luciferase reporter gene assay				J Med Chem 55: 7480-501 (2012) Article DOI: 10.1021/jm3004619 BindingDB Entry DOI: 10.7270/Q2CC13JM
					More data for this Ligand-Target Pair