Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50001483   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Heat shock cognate 71 kDa protein (Homo sapiens (Human))	BDBM50281174 (CHEMBL4168736) Show SMILES [Cl-].CCn1\c(=C\c2scc[n+]2Cc2ccc(o2)C(F)(F)F)s\c(=C2\Sc3cc(Br)ccc3N2C)c1=O Show InChI InChI=1S/C23H18BrF3N3O2S3/c1-3-30-19(11-18-29(8-9-33-18)12-14-5-7-17(32-14)23(25,26)27)35-20(21(30)31)22-28(2)15-6-4-13(24)10-16(15)34-22/h4-11H,3,12H2,1-2H3/q+1/b22-20+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	660	n/a	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Binding affinity to human HSC70 after 2 hrs by fluorescence shift assay				J Med Chem 61: 6163-6177 (2018) Article DOI: 10.1021/acs.jmedchem.8b00583 BindingDB Entry DOI: 10.7270/Q27P91XM
					More data for this Ligand-Target Pair
Heat shock cognate 71 kDa protein (Homo sapiens (Human))	BDBM50281175 (CHEMBL4165078) Show SMILES [Cl-].CCn1\c(=C\c2scc[n+]2Cc2ccccc2)s\c(=C2\SCCN2C)c1=O Show InChI InChI=1S/C20H22N3OS3/c1-3-23-17(27-18(19(23)24)20-21(2)9-11-26-20)13-16-22(10-12-25-16)14-15-7-5-4-6-8-15/h4-8,10,12-13H,3,9,11,14H2,1-2H3/q+1/b20-18+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Binding affinity to human HSC70 after 2 hrs by fluorescence shift assay				J Med Chem 61: 6163-6177 (2018) Article DOI: 10.1021/acs.jmedchem.8b00583 BindingDB Entry DOI: 10.7270/Q27P91XM
					More data for this Ligand-Target Pair
Heat shock cognate 71 kDa protein (Homo sapiens (Human))	BDBM50281174 (CHEMBL4168736) Show SMILES [Cl-].CCn1\c(=C\c2scc[n+]2Cc2ccc(o2)C(F)(F)F)s\c(=C2\Sc3cc(Br)ccc3N2C)c1=O Show InChI InChI=1S/C23H18BrF3N3O2S3/c1-3-30-19(11-18-29(8-9-33-18)12-14-5-7-17(32-14)23(25,26)27)35-20(21(30)31)22-28(2)15-6-4-13(24)10-16(15)34-22/h4-11H,3,12H2,1-2H3/q+1/b22-20+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.38E+3	n/a	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Binding affinity to human HSC70 Y149A mutant after 2 hrs by fluorescence shift assay				J Med Chem 61: 6163-6177 (2018) Article DOI: 10.1021/acs.jmedchem.8b00583 BindingDB Entry DOI: 10.7270/Q27P91XM
					More data for this Ligand-Target Pair
Heat shock cognate 71 kDa protein (Homo sapiens (Human))	BDBM50281174 (CHEMBL4168736) Show SMILES [Cl-].CCn1\c(=C\c2scc[n+]2Cc2ccc(o2)C(F)(F)F)s\c(=C2\Sc3cc(Br)ccc3N2C)c1=O Show InChI InChI=1S/C23H18BrF3N3O2S3/c1-3-30-19(11-18-29(8-9-33-18)12-14-5-7-17(32-14)23(25,26)27)35-20(21(30)31)22-28(2)15-6-4-13(24)10-16(15)34-22/h4-11H,3,12H2,1-2H3/q+1/b22-20+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	5.54E+3	n/a	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Binding affinity to human HSC70 Y149W mutant after 2 hrs by fluorescence shift assay				J Med Chem 61: 6163-6177 (2018) Article DOI: 10.1021/acs.jmedchem.8b00583 BindingDB Entry DOI: 10.7270/Q27P91XM
					More data for this Ligand-Target Pair
Heat shock cognate 71 kDa protein (Homo sapiens (Human))	BDBM50281174 (CHEMBL4168736) Show SMILES [Cl-].CCn1\c(=C\c2scc[n+]2Cc2ccc(o2)C(F)(F)F)s\c(=C2\Sc3cc(Br)ccc3N2C)c1=O Show InChI InChI=1S/C23H18BrF3N3O2S3/c1-3-30-19(11-18-29(8-9-33-18)12-14-5-7-17(32-14)23(25,26)27)35-20(21(30)31)22-28(2)15-6-4-13(24)10-16(15)34-22/h4-11H,3,12H2,1-2H3/q+1/b22-20+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.38E+4	n/a	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Binding affinity to human HSC70 L228A mutant after 2 hrs by fluorescence shift assay				J Med Chem 61: 6163-6177 (2018) Article DOI: 10.1021/acs.jmedchem.8b00583 BindingDB Entry DOI: 10.7270/Q27P91XM
					More data for this Ligand-Target Pair
Heat shock cognate 71 kDa protein (Homo sapiens (Human))	BDBM50281174 (CHEMBL4168736) Show SMILES [Cl-].CCn1\c(=C\c2scc[n+]2Cc2ccc(o2)C(F)(F)F)s\c(=C2\Sc3cc(Br)ccc3N2C)c1=O Show InChI InChI=1S/C23H18BrF3N3O2S3/c1-3-30-19(11-18-29(8-9-33-18)12-14-5-7-17(32-14)23(25,26)27)35-20(21(30)31)22-28(2)15-6-4-13(24)10-16(15)34-22/h4-11H,3,12H2,1-2H3/q+1/b22-20+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.43E+4	n/a	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Binding affinity to human HSC70 H227A mutant after 2 hrs by fluorescence shift assay				J Med Chem 61: 6163-6177 (2018) Article DOI: 10.1021/acs.jmedchem.8b00583 BindingDB Entry DOI: 10.7270/Q27P91XM
					More data for this Ligand-Target Pair
Heat shock cognate 71 kDa protein (Homo sapiens (Human))	BDBM50281174 (CHEMBL4168736) Show SMILES [Cl-].CCn1\c(=C\c2scc[n+]2Cc2ccc(o2)C(F)(F)F)s\c(=C2\Sc3cc(Br)ccc3N2C)c1=O Show InChI InChI=1S/C23H18BrF3N3O2S3/c1-3-30-19(11-18-29(8-9-33-18)12-14-5-7-17(32-14)23(25,26)27)35-20(21(30)31)22-28(2)15-6-4-13(24)10-16(15)34-22/h4-11H,3,12H2,1-2H3/q+1/b22-20+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	8.25E+3	n/a	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Binding affinity to human HSC70 T222A mutant after 2 hrs by fluorescence shift assay				J Med Chem 61: 6163-6177 (2018) Article DOI: 10.1021/acs.jmedchem.8b00583 BindingDB Entry DOI: 10.7270/Q27P91XM
					More data for this Ligand-Target Pair