BDBM20739 4-chloro-6-(5-{[2-(morpholin-4-yl)ethyl]amino}-1,2-benzoxazol-3-yl)benzene-1,3-diol::Benzisoxazole, 13::CHEMBL404630

SMILES: Oc1cc(O)c(cc1Cl)-c1noc2ccc(NCCN3CCOCC3)cc12

InChI Key: InChIKey=JLIRVZVVCCIAKG-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 20739   

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))	BDBM20739 (4-chloro-6-(5-{[2-(morpholin-4-yl)ethyl]amino}-1,2...) Show SMILES Oc1cc(O)c(cc1Cl)-c1noc2ccc(NCCN3CCOCC3)cc12 Show InChI InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Binding affinity to Hsp90 by fluorescence polarization 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				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM20739 (4-chloro-6-(5-{[2-(morpholin-4-yl)ethyl]amino}-1,2...) Show SMILES Oc1cc(O)c(cc1Cl)-c1noc2ccc(NCCN3CCOCC3)cc12 Show InChI InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	7.3	22
Wyeth Research					Assay Description Compounds were assayed over a threefold dilution series in a 96-well plate format to determine IC50 values. The reaction was allowed to proceed with ...				J Med Chem 51: 373-5 (2008) Article DOI: 10.1021/jm701385c BindingDB Entry DOI: 10.7270/Q2G44NKB
					More data for this Ligand-Target Pair				3D Structure (crystal)