Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50032408   

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 protein HSP 90-beta (Homo sapiens (Human))	BDBM20926 (5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis R&D Ltd. Curated by ChEMBL					Assay Description Binding affinity to Hsp90 nucleotide binding domain in human BT474 cells				J Med Chem 53: 7280-6 (2010) Article DOI: 10.1021/jm100342z BindingDB Entry DOI: 10.7270/Q25X2956
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20800 (2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...) Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis R&D Ltd. Curated by ChEMBL					Assay Description Binding affinity to Hsp90 nucleotide binding domain in human BT474 cells				J Med Chem 53: 7280-6 (2010) Article DOI: 10.1021/jm100342z BindingDB Entry DOI: 10.7270/Q25X2956
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock cognate 71 kDa protein (Homo sapiens (Human))	BDBM32378 (adenosine-derived inhibitor (Grp78), 13 | adenosin...) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12 |r| Show InChI InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	1.04E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis R&D Ltd. Curated by ChEMBL					Assay Description Binding affinity to Hsp70 nucleotide binding domain in human BT474 cells				J Med Chem 53: 7280-6 (2010) Article DOI: 10.1021/jm100342z BindingDB Entry DOI: 10.7270/Q25X2956
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20800 (2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...) Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a
Vernalis R&D Ltd. Curated by ChEMBL					Assay Description Binding affinity to Hsp90 nucleotide binding domain				J Med Chem 53: 7280-6 (2010) Article DOI: 10.1021/jm100342z BindingDB Entry DOI: 10.7270/Q25X2956
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock cognate 71 kDa protein (Homo sapiens (Human))	BDBM31995 (ADP | Adenosine Diphosphate (ADP) | CHEMBL14830) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a
Vernalis R&D Ltd. Curated by ChEMBL					Assay Description Binding affinity to human Hsc70 by isothermal calorimetry assay				J Med Chem 53: 7280-6 (2010) Article DOI: 10.1021/jm100342z BindingDB Entry DOI: 10.7270/Q25X2956
					More data for this Ligand-Target Pair				3D Structure (docked)
Heat shock cognate 71 kDa protein (Bos taurus)	BDBM31995 (ADP | Adenosine Diphosphate (ADP) | CHEMBL14830) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a
Vernalis R&D Ltd. Curated by ChEMBL					Assay Description Binding affinity to bovine Hsc70 by filter binding assay				J Med Chem 53: 7280-6 (2010) Article DOI: 10.1021/jm100342z BindingDB Entry DOI: 10.7270/Q25X2956
					More data for this Ligand-Target Pair				3D Structure (docked)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20926 (5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a
Vernalis R&D Ltd. Curated by ChEMBL					Assay Description Binding affinity to Hsp90 nucleotide binding domain				J Med Chem 53: 7280-6 (2010) Article DOI: 10.1021/jm100342z BindingDB Entry DOI: 10.7270/Q25X2956
					More data for this Ligand-Target Pair				3D Structure (crystal)