BDBM50347495 CHEMBL1801578::hsp90_39

SMILES: Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O

InChI Key: InChIKey=VUQDPFXQYOUHGL-UHFFFAOYSA-N

Data: 3 IC50  2 EC50

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 5 hits for monomerid = 50347495   

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))	BDBM50347495 (CHEMBL1801578 | hsp90_39) Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O |(43.41,-31.6,;42.94,-33.07,;41.43,-33.41,;40.97,-34.87,;39.47,-35.21,;42,-36,;43.51,-35.68,;43.98,-34.21,;45.48,-33.88,;41.54,-37.46,;40.07,-37.95,;38.74,-37.18,;37.41,-37.96,;37.41,-39.5,;36.07,-40.27,;34.74,-39.5,;34.74,-37.96,;35.13,-36.46,;36.22,-38,;33.41,-37.19,;32.08,-37.96,;30.75,-37.19,;30.75,-35.64,;32.08,-34.87,;32.09,-33.35,;33.41,-32.58,;34.74,-33.36,;34.74,-34.89,;33.41,-35.65,;38.74,-40.27,;40.08,-39.49,;41.55,-39.96,;42.45,-38.71,;43.99,-38.7,)| Show InChI InChI=1S/C24H18ClN3O5S/c25-17-11-20(22(30)12-21(17)29)28-19-9-8-14(10-18(19)27-24(28)31)13-26-34(32,33)23-7-3-5-15-4-1-2-6-16(15)23/h1-12,26,29-30H,13H2,(H,27,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB D3R	n/a	n/a	30.4	n/a	n/a	n/a	n/a	n/a	n/a
D3R					Assay Description FRET Assay 1				D3R 408: (2016) BindingDB Entry DOI: 10.7270/Q2VX0FC0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50347495 (CHEMBL1801578 | hsp90_39) Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O |(43.41,-31.6,;42.94,-33.07,;41.43,-33.41,;40.97,-34.87,;39.47,-35.21,;42,-36,;43.51,-35.68,;43.98,-34.21,;45.48,-33.88,;41.54,-37.46,;40.07,-37.95,;38.74,-37.18,;37.41,-37.96,;37.41,-39.5,;36.07,-40.27,;34.74,-39.5,;34.74,-37.96,;35.13,-36.46,;36.22,-38,;33.41,-37.19,;32.08,-37.96,;30.75,-37.19,;30.75,-35.64,;32.08,-34.87,;32.09,-33.35,;33.41,-32.58,;34.74,-33.36,;34.74,-34.89,;33.41,-35.65,;38.74,-40.27,;40.08,-39.49,;41.55,-39.96,;42.45,-38.71,;43.99,-38.7,)| Show InChI InChI=1S/C24H18ClN3O5S/c25-17-11-20(22(30)12-21(17)29)28-19-9-8-14(10-18(19)27-24(28)31)13-26-34(32,33)23-7-3-5-15-4-1-2-6-16(15)23/h1-12,26,29-30H,13H2,(H,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay				Bioorg Med Chem Lett 20: 7503-6 (2010) Article DOI: 10.1016/j.bmcl.2010.10.010 BindingDB Entry DOI: 10.7270/Q2JS9QSX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50347495 (CHEMBL1801578 | hsp90_39) Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O |(43.41,-31.6,;42.94,-33.07,;41.43,-33.41,;40.97,-34.87,;39.47,-35.21,;42,-36,;43.51,-35.68,;43.98,-34.21,;45.48,-33.88,;41.54,-37.46,;40.07,-37.95,;38.74,-37.18,;37.41,-37.96,;37.41,-39.5,;36.07,-40.27,;34.74,-39.5,;34.74,-37.96,;35.13,-36.46,;36.22,-38,;33.41,-37.19,;32.08,-37.96,;30.75,-37.19,;30.75,-35.64,;32.08,-34.87,;32.09,-33.35,;33.41,-32.58,;34.74,-33.36,;34.74,-34.89,;33.41,-35.65,;38.74,-40.27,;40.08,-39.49,;41.55,-39.96,;42.45,-38.71,;43.99,-38.7,)| Show InChI InChI=1S/C24H18ClN3O5S/c25-17-11-20(22(30)12-21(17)29)28-19-9-8-14(10-18(19)27-24(28)31)13-26-34(32,33)23-7-3-5-15-4-1-2-6-16(15)23/h1-12,26,29-30H,13H2,(H,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB 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
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay				Bioorg Med Chem Lett 20: 7503-6 (2010) Article DOI: 10.1016/j.bmcl.2010.10.010 BindingDB Entry DOI: 10.7270/Q2JS9QSX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50347495 (CHEMBL1801578 | hsp90_39) Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O |(43.41,-31.6,;42.94,-33.07,;41.43,-33.41,;40.97,-34.87,;39.47,-35.21,;42,-36,;43.51,-35.68,;43.98,-34.21,;45.48,-33.88,;41.54,-37.46,;40.07,-37.95,;38.74,-37.18,;37.41,-37.96,;37.41,-39.5,;36.07,-40.27,;34.74,-39.5,;34.74,-37.96,;35.13,-36.46,;36.22,-38,;33.41,-37.19,;32.08,-37.96,;30.75,-37.19,;30.75,-35.64,;32.08,-34.87,;32.09,-33.35,;33.41,-32.58,;34.74,-33.36,;34.74,-34.89,;33.41,-35.65,;38.74,-40.27,;40.08,-39.49,;41.55,-39.96,;42.45,-38.71,;43.99,-38.7,)| Show InChI InChI=1S/C24H18ClN3O5S/c25-17-11-20(22(30)12-21(17)29)28-19-9-8-14(10-18(19)27-24(28)31)13-26-34(32,33)23-7-3-5-15-4-1-2-6-16(15)23/h1-12,26,29-30H,13H2,(H,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	60	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of Hsp90alpha in human SKBR3 cells assessed as up-regulation of HSP70 protein by Western blot analysis				Bioorg Med Chem Lett 20: 7503-6 (2010) Article DOI: 10.1016/j.bmcl.2010.10.010 BindingDB Entry DOI: 10.7270/Q2JS9QSX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50347495 (CHEMBL1801578 | hsp90_39) Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O |(43.41,-31.6,;42.94,-33.07,;41.43,-33.41,;40.97,-34.87,;39.47,-35.21,;42,-36,;43.51,-35.68,;43.98,-34.21,;45.48,-33.88,;41.54,-37.46,;40.07,-37.95,;38.74,-37.18,;37.41,-37.96,;37.41,-39.5,;36.07,-40.27,;34.74,-39.5,;34.74,-37.96,;35.13,-36.46,;36.22,-38,;33.41,-37.19,;32.08,-37.96,;30.75,-37.19,;30.75,-35.64,;32.08,-34.87,;32.09,-33.35,;33.41,-32.58,;34.74,-33.36,;34.74,-34.89,;33.41,-35.65,;38.74,-40.27,;40.08,-39.49,;41.55,-39.96,;42.45,-38.71,;43.99,-38.7,)| Show InChI InChI=1S/C24H18ClN3O5S/c25-17-11-20(22(30)12-21(17)29)28-19-9-8-14(10-18(19)27-24(28)31)13-26-34(32,33)23-7-3-5-15-4-1-2-6-16(15)23/h1-12,26,29-30H,13H2,(H,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	190	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of Hsp90alpha in human H1299 cells assessed as HIF-1alpha degradation by luciferase reporter assay				Bioorg Med Chem Lett 20: 7503-6 (2010) Article DOI: 10.1016/j.bmcl.2010.10.010 BindingDB Entry DOI: 10.7270/Q2JS9QSX
					More data for this Ligand-Target Pair				3D Structure (crystal)