BDBM50003880 CHEMBL3235363

SMILES: COc1ccc(cc1)-c1cc(cc2CCNC(=O)c12)-n1cc(C)c2c1CC(C)(C)CC2=O

InChI Key: InChIKey=MNPDTLDITGFXDG-UHFFFAOYSA-N

Data: 4 KI  1 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 5 hits for monomerid = 50003880   

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))	BDBM50003880 (CHEMBL3235363) Show SMILES COc1ccc(cc1)-c1cc(cc2CCNC(=O)c12)-n1cc(C)c2c1CC(C)(C)CC2=O Show InChI InChI=1S/C27H28N2O3/c1-16-15-29(22-13-27(2,3)14-23(30)24(16)22)19-11-18-9-10-28-26(31)25(18)21(12-19)17-5-7-20(32-4)8-6-17/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50003880 (CHEMBL3235363) Show SMILES COc1ccc(cc1)-c1cc(cc2CCNC(=O)c12)-n1cc(C)c2c1CC(C)(C)CC2=O Show InChI InChI=1S/C27H28N2O3/c1-16-15-29(22-13-27(2,3)14-23(30)24(16)22)19-11-18-9-10-28-26(31)25(18)21(12-19)17-5-7-20(32-4)8-6-17/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,28,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50003880 (CHEMBL3235363) Show SMILES COc1ccc(cc1)-c1cc(cc2CCNC(=O)c12)-n1cc(C)c2c1CC(C)(C)CC2=O Show InChI InChI=1S/C27H28N2O3/c1-16-15-29(22-13-27(2,3)14-23(30)24(16)22)19-11-18-9-10-28-26(31)25(18)21(12-19)17-5-7-20(32-4)8-6-17/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,28,31)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM50003880 (CHEMBL3235363) Show SMILES COc1ccc(cc1)-c1cc(cc2CCNC(=O)c12)-n1cc(C)c2c1CC(C)(C)CC2=O Show InChI InChI=1S/C27H28N2O3/c1-16-15-29(22-13-27(2,3)14-23(30)24(16)22)19-11-18-9-10-28-26(31)25(18)21(12-19)17-5-7-20(32-4)8-6-17/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,28,31)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003880 (CHEMBL3235363) Show SMILES COc1ccc(cc1)-c1cc(cc2CCNC(=O)c12)-n1cc(C)c2c1CC(C)(C)CC2=O Show InChI InChI=1S/C27H28N2O3/c1-16-15-29(22-13-27(2,3)14-23(30)24(16)22)19-11-18-9-10-28-26(31)25(18)21(12-19)17-5-7-20(32-4)8-6-17/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair