BDBM31996 17-(dimethylaminoethylamino)-17-demethoxygeldanamycin::17-DMAG::CHEMBL383824

SMILES: CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCN(C)C

InChI Key: InChIKey=FVAMRTJEYDVCCB-GRTSSIDSSA-N

Data: 1 EC50  4 ITC

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 1 hit for monomerid = 31996   

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 beta (Canis familiaris)	BDBM31996 (17-(dimethylaminoethylamino)-17-demethoxygeldanamy...) Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCN(C)C |r,w:16.16,38.39,t:28| Show InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-12,16-18,20,25-26,28,30,37-39H,13-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9?,19-10?,21-16+,34-12?/t18-,20+,25+,26+,28-,30+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	65	n/a	n/a	n/a	n/a
Infinity Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of BODIPY-AG binding to dog Grp94				J Med Chem 49: 4606-15 (2006) Article DOI: 10.1021/jm0603116 BindingDB Entry DOI: 10.7270/Q2RX9CWC
					More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 4 hits for monomerid = 31996

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
Heat Shock Protein 90 (Hsp90) (Saccharomyces cerevisiae (Baker s yeast))	BDBM31996 (17-(dimethylaminoethylamino)-17-demethoxygeldanamy...)	GoogleScholar PDB	PC cid PC sid PDB		-7.62	-2.77	-4.87	5.80	8	15
University College London					J Mol Biol 392: 923-36 (2009)
Heat Shock Protein 90 (Hsp90) (Saccharomyces cerevisiae (Baker s yeast))	BDBM31996 (17-(dimethylaminoethylamino)-17-demethoxygeldanamy...)	GoogleScholar PDB	PC cid PC sid PDB		-7.57	-1.93	-5.64	5.65	8	20
University College London					J Mol Biol 392: 923-36 (2009)
Heat Shock Protein 90 (Hsp90) (Saccharomyces cerevisiae (Baker s yeast))	BDBM31996 (17-(dimethylaminoethylamino)-17-demethoxygeldanamy...)	GoogleScholar PDB	PC cid PC sid PDB		-7.69	-1.82	-5.88	5.64	8	25
University College London					J Mol Biol 392: 923-36 (2009)
Heat Shock Protein 90 (Hsp90) (Saccharomyces cerevisiae (Baker s yeast))	BDBM31996 (17-(dimethylaminoethylamino)-17-demethoxygeldanamy...)	GoogleScholar PDB	PC cid PC sid PDB		-7.71	-1.03	-6.71	5.60	8	30
University College London					J Mol Biol 392: 923-36 (2009)