BDBM50485830 CHEMBL2170491

SMILES: Nc1ncnc2n(CCC3CCN(CC3)C=O)c(Sc3cc4CCC(=O)c4cc3Br)nc12

InChI Key: InChIKey=KACCTFAUDUQIBD-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 = 50485830   

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))	BDBM50485830 (CHEMBL2170491) Show SMILES Nc1ncnc2n(CCC3CCN(CC3)C=O)c(Sc3cc4CCC(=O)c4cc3Br)nc12 Show InChI InChI=1S/C22H23BrN6O2S/c23-16-10-15-14(1-2-17(15)31)9-18(16)32-22-27-19-20(24)25-11-26-21(19)29(22)8-5-13-3-6-28(12-30)7-4-13/h9-13H,1-8H2,(H2,24,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	60	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))	BDBM50485830 (CHEMBL2170491) Show SMILES Nc1ncnc2n(CCC3CCN(CC3)C=O)c(Sc3cc4CCC(=O)c4cc3Br)nc12 Show InChI InChI=1S/C22H23BrN6O2S/c23-16-10-15-14(1-2-17(15)31)9-18(16)32-22-27-19-20(24)25-11-26-21(19)29(22)8-5-13-3-6-28(12-30)7-4-13/h9-13H,1-8H2,(H2,24,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	60	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