BDBM50439623 CHEMBL2419342

SMILES: Nc1ncnc2n(CCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)c(Sc3cc4OCOc4cc3I)nc12

InChI Key: InChIKey=WOMJYJBQSUKEIE-UHFFFAOYSA-N

Data: 2 Kd

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 = 50439623   

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)	BDBM50439623 (CHEMBL2419342) Show SMILES Nc1ncnc2n(CCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)c(Sc3cc4OCOc4cc3I)nc12 |(19.6,-8.98,;19.61,-10.53,;18.28,-11.3,;18.27,-12.85,;19.61,-13.62,;20.94,-12.85,;22.42,-13.33,;22.46,-14.87,;21.14,-15.68,;21.18,-17.22,;19.87,-18.02,;19.91,-19.56,;18.6,-20.37,;21.26,-20.3,;21.3,-21.84,;19.99,-22.63,;20.03,-24.17,;21.38,-24.92,;22.64,-24.21,;22.65,-22.56,;24.18,-24.21,;24.94,-22.88,;24.94,-25.54,;21.42,-26.46,;20.11,-27.26,;18.77,-26.54,;17.45,-27.34,;17.5,-28.88,;16.19,-29.69,;18.84,-29.6,;20.15,-28.8,;21.51,-29.54,;22.82,-28.71,;24.17,-29.44,;25.47,-28.63,;26.83,-29.36,;25.42,-27.09,;23.95,-26.54,;22.77,-27.18,;23.34,-12.07,;24.88,-12.07,;25.65,-10.73,;27.19,-10.74,;27.96,-9.41,;29.47,-9.09,;29.63,-7.55,;28.22,-6.92,;27.19,-8.07,;25.64,-8.07,;24.88,-9.41,;23.34,-9.41,;22.42,-10.81,;20.94,-11.3,)| Show InChI InChI=1S/C36H26IN7O7S2/c37-24-13-27-28(50-16-49-27)14-29(24)53-36-43-31-32(38)40-15-41-33(31)44(36)9-1-8-39-35(52)42-17-2-5-20(23(10-17)34(47)48)30-21-6-3-18(45)11-25(21)51-26-12-19(46)4-7-22(26)30/h2-7,10-15,45H,1,8-9,16H2,(H,47,48)(H2,38,40,41)(H2,39,42,52)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Binding affinity to dog Grp94 by fluorescence polarization assay				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM50439623 (CHEMBL2419342) Show SMILES Nc1ncnc2n(CCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)c(Sc3cc4OCOc4cc3I)nc12 |(19.6,-8.98,;19.61,-10.53,;18.28,-11.3,;18.27,-12.85,;19.61,-13.62,;20.94,-12.85,;22.42,-13.33,;22.46,-14.87,;21.14,-15.68,;21.18,-17.22,;19.87,-18.02,;19.91,-19.56,;18.6,-20.37,;21.26,-20.3,;21.3,-21.84,;19.99,-22.63,;20.03,-24.17,;21.38,-24.92,;22.64,-24.21,;22.65,-22.56,;24.18,-24.21,;24.94,-22.88,;24.94,-25.54,;21.42,-26.46,;20.11,-27.26,;18.77,-26.54,;17.45,-27.34,;17.5,-28.88,;16.19,-29.69,;18.84,-29.6,;20.15,-28.8,;21.51,-29.54,;22.82,-28.71,;24.17,-29.44,;25.47,-28.63,;26.83,-29.36,;25.42,-27.09,;23.95,-26.54,;22.77,-27.18,;23.34,-12.07,;24.88,-12.07,;25.65,-10.73,;27.19,-10.74,;27.96,-9.41,;29.47,-9.09,;29.63,-7.55,;28.22,-6.92,;27.19,-8.07,;25.64,-8.07,;24.88,-9.41,;23.34,-9.41,;22.42,-10.81,;20.94,-11.3,)| Show InChI InChI=1S/C36H26IN7O7S2/c37-24-13-27-28(50-16-49-27)14-29(24)53-36-43-31-32(38)40-15-41-33(31)44(36)9-1-8-39-35(52)42-17-2-5-20(23(10-17)34(47)48)30-21-6-3-18(45)11-25(21)51-26-12-19(46)4-7-22(26)30/h2-7,10-15,45H,1,8-9,16H2,(H,47,48)(H2,38,40,41)(H2,39,42,52)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Binding affinity to recombinant human Trap-1 by fluorescence polarization assay				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair