Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 3379   

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 70kDa Protein 1 (Homo sapiens (Human))	BDBM32383 (adenosine-derived inhibitor, 17) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4cc(F)c(F)c(F)c4)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12 |r| Show InChI InChI=1S/C27H24F3N7O4/c28-16-7-14(8-17(29)20(16)30)10-40-11-19-22(38)23(39)26(41-19)37-25-21(24(31)34-12-35-25)36-27(37)33-9-13-3-4-18-15(6-13)2-1-5-32-18/h1-8,12,19,22-23,26,38-39H,9-11H2,(H,33,36)(H2,31,34,35)/t19-,22-,23-,26-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<400	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd.					Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...				J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC
					More data for this Ligand-Target Pair
Heat Shock 70kDa Protein 1 (Homo sapiens (Human))	BDBM2 (({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd.					Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...				J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat Shock 70kDa Protein 1 (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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd.					Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...				J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC
					More data for this Ligand-Target Pair
Heat Shock 70kDa Protein 1 (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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd.					Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...				J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat Shock 70kDa Protein 1 (Homo sapiens (Human))	BDBM32382 (adenosine-derived inhibitor, 16) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C(F)(F)F)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12 |r| Show InChI InChI=1S/C28H26F3N7O4/c29-28(30,31)18-6-3-15(4-7-18)12-41-13-20-22(39)23(40)26(42-20)38-25-21(24(32)35-14-36-25)37-27(38)34-11-16-5-8-19-17(10-16)2-1-9-33-19/h1-10,14,20,22-23,26,39-40H,11-13H2,(H,34,37)(H2,32,35,36)/t20-,22-,23-,26-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd.					Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...				J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC
					More data for this Ligand-Target Pair
Heat Shock 70kDa Protein 1 (Homo sapiens (Human))	BDBM32381 (adenosine-derived inhibitor (Grp78), 14 | adenosin...) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12 |r| Show InChI InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd.					Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...				J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat Shock 70kDa Protein 1 (Homo sapiens (Human))	BDBM32379 (adenosine-derived inhibitor, 13) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccccc3)nc12 |r| Show InChI InChI=1S/C25H25N7O4/c26-10-15-6-8-17(9-7-15)12-35-13-18-20(33)21(34)24(36-18)32-23-19(22(27)29-14-30-23)31-25(32)28-11-16-4-2-1-3-5-16/h1-9,14,18,20-21,24,33-34H,11-13H2,(H,28,31)(H2,27,29,30)/t18-,20-,21-,24-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd.					Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...				J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC
					More data for this Ligand-Target Pair
Heat Shock 70kDa Protein 1 (Homo sapiens (Human))	BDBM32380 (adenosine-derived inhibitor, 14) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4cc(F)c(F)c(F)c4)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12 |r| Show InChI InChI=1S/C24H21Cl2F3N6O4/c25-12-2-1-10(3-13(12)26)6-31-24-34-18-21(30)32-9-33-22(18)35(24)23-20(37)19(36)16(39-23)8-38-7-11-4-14(27)17(29)15(28)5-11/h1-5,9,16,19-20,23,36-37H,6-8H2,(H,31,34)(H2,30,32,33)/t16-,19-,20-,23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd.					Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...				J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC
					More data for this Ligand-Target Pair
Heat Shock 70kDa Protein 1 (Homo sapiens (Human))	BDBM32377 (adenosine-derived inhibitor (Grp78), 12 | adenosin...) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccccc4)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12 |r| Show InChI InChI=1S/C24H24Cl2N6O4/c25-15-7-6-14(8-16(15)26)9-28-24-31-18-21(27)29-12-30-22(18)32(24)23-20(34)19(33)17(36-23)11-35-10-13-4-2-1-3-5-13/h1-8,12,17,19-20,23,33-34H,9-11H2,(H,28,31)(H2,27,29,30)/t17-,19-,20-,23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd.					Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...				J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC
					More data for this Ligand-Target Pair
Heat Shock 70kDa Protein 1 (Homo sapiens (Human))	BDBM32375 (adenosine-derived inhibitor (Grp78), 9 | adenosine...) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12 |r| Show InChI InChI=1S/C20H21N7O4/c21-17-14-18(25-9-24-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)23-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,23,26)(H2,21,24,25)/t13-,15-,16-,19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.90E+3	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd.					Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...				J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat Shock 70kDa Protein 1 (Homo sapiens (Human))	BDBM32376 (adenosine-derived inhibitor (Grp78), 11 | adenosin...) Show SMILES COC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(NCc2ccc(Cl)c(Cl)c2)nc2c(N)ncnc12 |r| Show InChI InChI=1S/C18H20Cl2N6O4/c1-29-6-11-13(27)14(28)17(30-11)26-16-12(15(21)23-7-24-16)25-18(26)22-5-8-2-3-9(19)10(20)4-8/h2-4,7,11,13-14,17,27-28H,5-6H2,1H3,(H,22,25)(H2,21,23,24)/t11-,13-,14-,17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd.					Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...				J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC
					More data for this Ligand-Target Pair
Heat Shock 70kDa Protein 1 (Homo sapiens (Human))	BDBM32374 (adenosine-derived inhibitor, 8) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc4OCOc4c3)nc12 |r| Show InChI InChI=1S/C18H20N6O6/c19-15-12-16(22-6-21-15)24(17-14(27)13(26)11(5-25)30-17)18(23-12)20-4-8-1-2-9-10(3-8)29-7-28-9/h1-3,6,11,13-14,17,25-27H,4-5,7H2,(H,20,23)(H2,19,21,22)/t11-,13-,14-,17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.90E+3	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd.					Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...				J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC
					More data for this Ligand-Target Pair
Heat Shock 70kDa Protein 1 (Homo sapiens (Human))	BDBM32373 (adenosine-derived inhibitor (Grp78), 8 | adenosine...) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12 |r| Show InChI InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	9.10E+3	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd.					Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...				J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat Shock 70kDa Protein 1 (Homo sapiens (Human))	BDBM32370 (adenosine-derived inhibitor (Grp78), 2 | adenosine...) Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents	MMDB PDB Article PubMed	n/a	n/a	9.40E+3	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd.					Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...				J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat Shock 70kDa Protein 1 (Homo sapiens (Human))	BDBM32372 (adenosine-derived inhibitor, 6) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccccc3)nc12 |r| Show InChI InChI=1S/C17H20N6O4/c18-14-11-15(21-8-20-14)23(16-13(26)12(25)10(7-24)27-16)17(22-11)19-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,24-26H,6-7H2,(H,19,22)(H2,18,20,21)/t10-,12-,13-,16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd.					Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...				J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC
					More data for this Ligand-Target Pair
Heat Shock 70kDa Protein 1 (Homo sapiens (Human))	BDBM32371 (adenosine-derived inhibitor (Grp78), 3 | adenosine...) Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C11H16N6O4/c1-13-11-16-5-8(12)14-3-15-9(5)17(11)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H,13,16)(H2,12,14,15)/t4-,6-,7-,10-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd.					Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...				J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC
					More data for this Ligand-Target Pair
Heat Shock 70kDa Protein 1 (Homo sapiens (Human))	BDBM14487 ((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	5.60E+5	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd.					Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...				J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC
					More data for this Ligand-Target Pair