BDBM50485836 CHEMBL2170478

SMILES: Nc1ncnc2n(CCC3CCN(CC3)C(=O)[C@@H]3CCCN3)c(Sc3cc4OCOc4cc3Br)nc12

InChI Key: InChIKey=PEHIYOQUUMHTNJ-INIZCTEOSA-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 = 50485836   

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))	BDBM50485836 (CHEMBL2170478) Show SMILES Nc1ncnc2n(CCC3CCN(CC3)C(=O)[C@@H]3CCCN3)c(Sc3cc4OCOc4cc3Br)nc12 |r| Show InChI InChI=1S/C24H28BrN7O3S/c25-15-10-17-18(35-13-34-17)11-19(15)36-24-30-20-21(26)28-12-29-22(20)32(24)9-5-14-3-7-31(8-4-14)23(33)16-2-1-6-27-16/h10-12,14,16,27H,1-9,13H2,(H2,26,28,29)/t16-/m0/s1	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))	BDBM50485836 (CHEMBL2170478) Show SMILES Nc1ncnc2n(CCC3CCN(CC3)C(=O)[C@@H]3CCCN3)c(Sc3cc4OCOc4cc3Br)nc12 |r| Show InChI InChI=1S/C24H28BrN7O3S/c25-15-10-17-18(35-13-34-17)11-19(15)36-24-30-20-21(26)28-12-29-22(20)32(24)9-5-14-3-7-31(8-4-14)23(33)16-2-1-6-27-16/h10-12,14,16,27H,1-9,13H2,(H2,26,28,29)/t16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	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