Compile Data Set for Download or QSAR

Found 943 hits with Last Name = 'drysdale' and Initial = 'm'   

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))	BDBM50394056 (CHEMBL2158577) Show SMILES COc1cc(Cl)c(cc1O)-c1nc(SCC(=O)NCCF)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C18H15ClFN5O3S/c1-28-13-5-11(19)10(4-12(13)26)16-15-9(6-21)7-23-17(15)25-18(24-16)29-8-14(27)22-3-2-20/h4-5,7,26H,2-3,8H2,1H3,(H,22,27)(H,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394058 (CHEMBL2158570) Show SMILES CCNC(=O)CSc1nc(-c2cc(OC)c(OC)cc2Cl)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C19H18ClN5O3S/c1-4-22-15(26)9-29-19-24-17(16-10(7-21)8-23-18(16)25-19)11-5-13(27-2)14(28-3)6-12(11)20/h5-6,8H,4,9H2,1-3H3,(H,22,26)(H,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394065 (CHEMBL2158626) Show SMILES CCN(CC)CCOc1cc(c(Cl)cc1Cl)-c1nc(SC)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C20H21Cl2N5OS/c1-4-27(5-2)6-7-28-16-8-13(14(21)9-15(16)22)18-17-12(10-23)11-24-19(17)26-20(25-18)29-3/h8-9,11H,4-7H2,1-3H3,(H,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394064 (CHEMBL2158627) Show SMILES COc1cc(Cl)c(cc1OCCN1CC[C@H](F)C1)-c1nc(SC)nc2[nH]cc(C#N)c12 |r| Show InChI InChI=1S/C21H21ClFN5O2S/c1-29-16-8-15(22)14(7-17(16)30-6-5-28-4-3-13(23)11-28)19-18-12(9-24)10-25-20(18)27-21(26-19)31-2/h7-8,10,13H,3-6,11H2,1-2H3,(H,25,26,27)/t13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394059 (CHEMBL2158569) Show SMILES COc1cc(Cl)c(cc1O)-c1nc(SCC(=O)NC(C)C)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C19H18ClN5O3S/c1-9(2)23-15(27)8-29-19-24-17(16-10(6-21)7-22-18(16)25-19)11-4-13(26)14(28-3)5-12(11)20/h4-5,7,9,26H,8H2,1-3H3,(H,23,27)(H,22,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394066 (CHEMBL2158625) Show SMILES CSc1nc(-c2cc(OCCN3CCCC3)c(Cl)cc2Cl)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C20H19Cl2N5OS/c1-29-20-25-18(17-12(10-23)11-24-19(17)26-20)13-8-16(15(22)9-14(13)21)28-7-6-27-4-2-3-5-27/h8-9,11H,2-7H2,1H3,(H,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394057 (CHEMBL2158576) Show SMILES COc1cc(Cl)c(cc1OC)-c1nc(SCC(=O)NCCF)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C19H17ClFN5O3S/c1-28-13-5-11(12(20)6-14(13)29-2)17-16-10(7-22)8-24-18(16)26-19(25-17)30-9-15(27)23-4-3-21/h5-6,8H,3-4,9H2,1-2H3,(H,23,27)(H,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394062 (CHEMBL2158630) Show SMILES CCN(CC)CCSc1nc(-c2cc(OC)c(OC)cc2Cl)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C21H24ClN5O2S/c1-5-27(6-2)7-8-30-21-25-19(18-13(11-23)12-24-20(18)26-21)14-9-16(28-3)17(29-4)10-15(14)22/h9-10,12H,5-8H2,1-4H3,(H,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394055 (CHEMBL2158563) Show SMILES CCN(CC)CCOc1cc(c(Cl)cc1Cl)-c1nc(SCC(=O)NC)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C22H24Cl2N6O2S/c1-4-30(5-2)6-7-32-17-8-14(15(23)9-16(17)24)20-19-13(10-25)11-27-21(19)29-22(28-20)33-12-18(31)26-3/h8-9,11H,4-7,12H2,1-3H3,(H,26,31)(H,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394063 (CHEMBL2158628) Show SMILES COc1cc(Cl)c(cc1OCCN1CCC(F)(F)C1)-c1nc(SC)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C21H20ClF2N5O2S/c1-30-15-8-14(22)13(7-16(15)31-6-5-29-4-3-21(23,24)11-29)18-17-12(9-25)10-26-19(17)28-20(27-18)32-2/h7-8,10H,3-6,11H2,1-2H3,(H,26,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394061 (CHEMBL2158008) Show SMILES CCN(CC)CCOc1nc(-c2cc(OC)c(Cl)cc2Cl)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C20H21Cl2N5O2/c1-4-27(5-2)6-7-29-20-25-18(17-12(10-23)11-24-19(17)26-20)13-8-16(28-3)15(22)9-14(13)21/h8-9,11H,4-7H2,1-3H3,(H,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	62	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Kynureninase (Homo sapiens (Human))	BDBM50069730 (2-Amino-3-(2-amino-benzenesulfonyl)-propionic acid...) Show SMILES NC(CS(=O)(=O)c1ccccc1N)C(O)=O Show InChI InChI=1S/C9H12N2O4S/c10-6-3-1-2-4-8(6)16(14,15)5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Curated by ChEMBL					Assay Description Compound was tested for the binding affinity against bacterial kynureninase				Bioorg Med Chem Lett 8: 133-8 (1999) BindingDB Entry DOI: 10.7270/Q2639NXW
					More data for this Ligand-Target Pair
Heat shock 70 kDa protein 1A (Homo sapiens (Human))	BDBM82124 (adenosine-derived inhibitor (Grp78), 1) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O |r| 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)/p-1/t4-,6-,7-,10-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	110	-39.7	n/a	n/a	n/a	n/a	n/a	7.4	25
Vernalis (R&D) Ltd.					Assay Description The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...				J Med Chem 54: 4034-41 (2011) Article DOI: 10.1021/jm101625x BindingDB Entry DOI: 10.7270/Q2R49P83
					More data for this Ligand-Target Pair
Heat shock 70 kDa protein 1A (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 MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	120	-39.5	n/a	n/a	n/a	n/a	n/a	7.4	25
Vernalis (R&D) Ltd.					Assay Description The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...				J Med Chem 54: 4034-41 (2011) Article DOI: 10.1021/jm101625x BindingDB Entry DOI: 10.7270/Q2R49P83
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394060 (CHEMBL2158565) Show SMILES COc1cc(Cl)c(cc1OCCN1CCC(F)(F)C1)-c1nc(SC(C)C)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C23H24ClF2N5O2S/c1-13(2)34-22-29-20(19-14(10-27)11-28-21(19)30-22)15-8-18(17(32-3)9-16(15)24)33-7-6-31-5-4-23(25,26)12-31/h8-9,11,13H,4-7,12H2,1-3H3,(H,28,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	172	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394079 (CHEMBL2158581) Show SMILES CSc1nc(-c2ccc(C)cc2C)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C16H14N4S/c1-9-4-5-12(10(2)6-9)14-13-11(7-17)8-18-15(13)20-16(19-14)21-3/h4-6,8H,1-3H3,(H,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	195	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394077 (CHEMBL2158583) Show SMILES CSc1nc(-c2ccc(cc2)C#N)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C15H9N5S/c1-21-15-19-13(10-4-2-9(6-16)3-5-10)12-11(7-17)8-18-14(12)20-15/h2-5,8H,1H3,(H,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	204	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock 70 kDa protein 1A (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 Similars	MMDB PDB Article PubMed	310	-37.1	n/a	n/a	n/a	n/a	n/a	7.4	25
Vernalis (R&D) Ltd.					Assay Description The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...				J Med Chem 54: 4034-41 (2011) Article DOI: 10.1021/jm101625x BindingDB Entry DOI: 10.7270/Q2R49P83
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394078 (CHEMBL2158582) Show SMILES CSc1nc(-c2ccc(F)cc2C)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C15H11FN4S/c1-8-5-10(16)3-4-11(8)13-12-9(6-17)7-18-14(12)20-15(19-13)21-2/h3-5,7H,1-2H3,(H,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	358	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock 70 kDa protein 1A (Homo sapiens (Human))	BDBM82127 ((2R,3R,4S,5R)-2-(6-Amino-8-methylaminopurin-9-yl)-...) Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2cccnc2)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H21N7O4/c1-19-17-23-11-14(18)21-8-22-15(11)24(17)16-13(26)12(25)10(28-16)7-27-6-9-3-2-4-20-5-9/h2-5,8,10,12-13,16,25-26H,6-7H2,1H3,(H,19,23)(H2,18,21,22)/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 Similars	Article PubMed	450	-36.2	n/a	n/a	n/a	n/a	n/a	7.4	25
Vernalis (R&D) Ltd.					Assay Description The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...				J Med Chem 54: 4034-41 (2011) Article DOI: 10.1021/jm101625x BindingDB Entry DOI: 10.7270/Q2R49P83
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394069 (CHEMBL2158622) Show SMILES COc1nc(-c2ccc(F)cc2C)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C15H11FN4O/c1-8-5-10(16)3-4-11(8)13-12-9(6-17)7-18-14(12)20-15(19-13)21-2/h3-5,7H,1-2H3,(H,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	628	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394085 (CHEMBL2158635) Show SMILES CSc1nc(-c2ccc(Cl)cc2C)c2[nH]cnc2n1 Show InChI InChI=1S/C13H11ClN4S/c1-7-5-8(14)3-4-9(7)10-11-12(16-6-15-11)18-13(17-10)19-2/h3-6H,1-2H3,(H,15,16,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	661	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock 70 kDa protein 1A (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 Similars	Article PubMed	1.05E+3	-34.1	n/a	n/a	n/a	n/a	n/a	7.4	25
Vernalis (R&D) Ltd.					Assay Description The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...				J Med Chem 54: 4034-41 (2011) Article DOI: 10.1021/jm101625x BindingDB Entry DOI: 10.7270/Q2R49P83
					More data for this Ligand-Target Pair
Heat shock 70 kDa protein 1A (Homo sapiens (Human))	BDBM82125 ((2R,3R,4S,5R)-2-(6-Amino-8-methylaminopurin-9-yl)-...) Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C18H22N6O4/c1-20-18-23-12-15(19)21-9-22-16(12)24(18)17-14(26)13(25)11(28-17)8-27-7-10-5-3-2-4-6-10/h2-6,9,11,13-14,17,25-26H,7-8H2,1H3,(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 Similars	Article PubMed	1.10E+3	-34.0	n/a	n/a	n/a	n/a	n/a	7.4	25
Vernalis (R&D) Ltd.					Assay Description The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...				J Med Chem 54: 4034-41 (2011) Article DOI: 10.1021/jm101625x BindingDB Entry DOI: 10.7270/Q2R49P83
					More data for this Ligand-Target Pair
Heat shock 70 kDa protein 1A (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 Similars	PDB Article PubMed	1.29E+3	-33.6	n/a	n/a	n/a	n/a	n/a	7.4	25
Vernalis (R&D) Ltd.					Assay Description The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...				J Med Chem 54: 4034-41 (2011) Article DOI: 10.1021/jm101625x BindingDB Entry DOI: 10.7270/Q2R49P83
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock 70 kDa protein 1A (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 Similars	Article PubMed	1.44E+3	-33.3	n/a	n/a	n/a	n/a	n/a	7.4	25
Vernalis (R&D) Ltd.					Assay Description The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...				J Med Chem 54: 4034-41 (2011) Article DOI: 10.1021/jm101625x BindingDB Entry DOI: 10.7270/Q2R49P83
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394067 (CHEMBL2158624) Show SMILES CCc1nc(-c2ccc(F)cc2C)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C16H13FN4/c1-3-13-20-15(12-5-4-11(17)6-9(12)2)14-10(7-18)8-19-16(14)21-13/h4-6,8H,3H2,1-2H3,(H,19,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.72E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock 70 kDa protein 1A (Homo sapiens (Human))	BDBM82128 (2-[(2R,3S,4R,5R)-5-(6-Amino-8-methylaminopurin-9-y...) Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCC(N)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C13H19N7O5/c1-16-13-19-7-10(15)17-4-18-11(7)20(13)12-9(23)8(22)5(25-12)2-24-3-6(14)21/h4-5,8-9,12,22-23H,2-3H2,1H3,(H2,14,21)(H,16,19)(H2,15,17,18)/t5-,8-,9-,12-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	1.85E+3	-32.7	n/a	n/a	n/a	n/a	n/a	7.4	25
Vernalis (R&D) Ltd.					Assay Description The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...				J Med Chem 54: 4034-41 (2011) Article DOI: 10.1021/jm101625x BindingDB Entry DOI: 10.7270/Q2R49P83
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protein arginine N-methyltransferase 5 (Homo sapiens (Human))	BDBM50572983 (CHEMBL4848846) Show SMILES C[C@@H](C(=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1)n1ncc(Cl)c(Cl)c1=O |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00507 BindingDB Entry DOI: 10.7270/Q26977DH
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394073 (CHEMBL2158618) Show SMILES CSc1nc(-c2ccc(C)cc2C)c2c(c[nH]c2n1)C(F)(F)F Show InChI InChI=1S/C16H14F3N3S/c1-8-4-5-10(9(2)6-8)13-12-11(16(17,18)19)7-20-14(12)22-15(21-13)23-3/h4-7H,1-3H3,(H,20,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.64E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394070 (CHEMBL2158621) Show SMILES Cc1ccc(c(C)c1)-c1ncnc2[nH]cc(C#N)c12 Show InChI InChI=1S/C15H12N4/c1-9-3-4-12(10(2)5-9)14-13-11(6-16)7-17-15(13)19-8-18-14/h3-5,7-8H,1-2H3,(H,17,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.83E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock 70 kDa protein 1A (Homo sapiens (Human))	BDBM82126 ((2R,3R,4S,5R)-2-(6-Amino-8-methylaminopurin-9-yl)-...) Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCC2CCCCC2)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C18H28N6O4/c1-20-18-23-12-15(19)21-9-22-16(12)24(18)17-14(26)13(25)11(28-17)8-27-7-10-5-3-2-4-6-10/h9-11,13-14,17,25-26H,2-8H2,1H3,(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 Similars	Article PubMed	4.07E+3	-30.8	n/a	n/a	n/a	n/a	n/a	7.4	25
Vernalis (R&D) Ltd.					Assay Description The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...				J Med Chem 54: 4034-41 (2011) Article DOI: 10.1021/jm101625x BindingDB Entry DOI: 10.7270/Q2R49P83
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394068 (CHEMBL2158623) Show SMILES CNc1nc(-c2ccc(F)cc2C)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C15H12FN5/c1-8-5-10(16)3-4-11(8)13-12-9(6-17)7-19-14(12)21-15(18-2)20-13/h3-5,7H,1-2H3,(H2,18,19,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	4.07E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock 70 kDa protein 1A (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 Similars	MMDB PDB Article PubMed	4.31E+3	-30.6	n/a	n/a	n/a	n/a	n/a	7.4	25
Vernalis (R&D) Ltd.					Assay Description The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...				J Med Chem 54: 4034-41 (2011) Article DOI: 10.1021/jm101625x BindingDB Entry DOI: 10.7270/Q2R49P83
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock 70 kDa protein 1A (Homo sapiens (Human))	BDBM82129 ((2R,3R,4S,5R)-2-{6-Amino-8-[(quinolin-2-ylmethyl)a...) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc4ccccc4n3)nc12 |r| Show InChI InChI=1S/C20H21N7O4/c21-17-14-18(24-9-23-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)22-7-11-6-5-10-3-1-2-4-12(10)25-11/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,22,26)(H2,21,23,24)/t13-,15-,16-,19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	4.32E+3	-30.6	n/a	n/a	n/a	n/a	n/a	7.4	25
Vernalis (R&D) Ltd.					Assay Description The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...				J Med Chem 54: 4034-41 (2011) Article DOI: 10.1021/jm101625x BindingDB Entry DOI: 10.7270/Q2R49P83
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock 70 kDa protein 1A (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 MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	4.46E+3	-30.5	n/a	n/a	n/a	n/a	n/a	7.4	25
Vernalis (R&D) Ltd.					Assay Description The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...				J Med Chem 54: 4034-41 (2011) Article DOI: 10.1021/jm101625x BindingDB Entry DOI: 10.7270/Q2R49P83
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394076 (CHEMBL2158584) Show SMILES CSc1nc(-c2ccc(C)cc2C)c2c([nH]nc2n1)C#N Show InChI InChI=1S/C15H13N5S/c1-8-4-5-10(9(2)6-8)13-12-11(7-16)19-20-14(12)18-15(17-13)21-3/h4-6H,1-3H3,(H,17,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	5.23E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Protein arginine N-methyltransferase 5 (Homo sapiens (Human))	BDBM50572968 (CHEMBL4862851) Show SMILES Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00507 BindingDB Entry DOI: 10.7270/Q26977DH
					More data for this Ligand-Target Pair
Heat shock 70 kDa protein 1A (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	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	8.30E+3	-29.0	n/a	n/a	n/a	n/a	n/a	7.4	25
Vernalis (R&D) Ltd.					Assay Description The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...				J Med Chem 54: 4034-41 (2011) Article DOI: 10.1021/jm101625x BindingDB Entry DOI: 10.7270/Q2R49P83
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394084 (CHEMBL2158631) Show SMILES CSc1nc(-c2ccc(F)cc2C)c2[nH]cnc2n1 Show InChI InChI=1S/C13H11FN4S/c1-7-5-8(14)3-4-9(7)10-11-12(16-6-15-11)18-13(17-10)19-2/h3-6H,1-2H3,(H,15,16,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.28E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Kynureninase (Rattus norvegicus)	BDBM50069730 (2-Amino-3-(2-amino-benzenesulfonyl)-propionic acid...) Show SMILES NC(CS(=O)(=O)c1ccccc1N)C(O)=O Show InChI InChI=1S/C9H12N2O4S/c10-6-3-1-2-4-8(6)16(14,15)5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Curated by ChEMBL					Assay Description Compound was tested for the binding affinity against kynureninase in rat liver				Bioorg Med Chem Lett 8: 133-8 (1999) BindingDB Entry DOI: 10.7270/Q2639NXW
					More data for this Ligand-Target Pair
Protein arginine N-methyltransferase 5 (Homo sapiens (Human))	BDBM50572964 (CHEMBL4867592) Show SMILES Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCCC1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00507 BindingDB Entry DOI: 10.7270/Q26977DH
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394083 (CHEMBL2158632) Show SMILES CSc1nc(-c2ccc(cc2)C#N)c2[nH]cnc2n1 Show InChI InChI=1S/C13H9N5S/c1-19-13-17-10(11-12(18-13)16-7-15-11)9-4-2-8(6-14)3-5-9/h2-5,7H,1H3,(H,15,16,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.45E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Protein arginine N-methyltransferase 5 (Homo sapiens (Human))	BDBM50572989 (CHEMBL4846332) Show SMILES Cc1ccc(NC(=O)Cn2ncc(Cl)cc2=O)cc1S(=O)(=O)NCCc1ccccn1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00507 BindingDB Entry DOI: 10.7270/Q26977DH
					More data for this Ligand-Target Pair
Protein arginine N-methyltransferase 5 (Homo sapiens (Human))	BDBM50572991 (CHEMBL4858967) Show SMILES C[C@H](C(=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1)n1ncc(Cl)cc1=O |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00507 BindingDB Entry DOI: 10.7270/Q26977DH
					More data for this Ligand-Target Pair
Protein arginine N-methyltransferase 5 (Homo sapiens (Human))	BDBM50572990 (CHEMBL4859105) Show SMILES C[C@@H](C(=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1)n1ncc(Cl)cc1=O |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	4.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00507 BindingDB Entry DOI: 10.7270/Q26977DH
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394072 (CHEMBL2158619) Show SMILES CSc1nc(-c2ccc(C)cc2C)c2c(c[nH]c2n1)C1CC1 Show InChI InChI=1S/C18H19N3S/c1-10-4-7-13(11(2)8-10)16-15-14(12-5-6-12)9-19-17(15)21-18(20-16)22-3/h4,7-9,12H,5-6H2,1-3H3,(H,19,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Protein arginine N-methyltransferase 5 (Homo sapiens (Human))	BDBM50572988 (CHEMBL4855695) Show SMILES Cc1ccc(NC(=O)Cn2ncc(F)cc2=O)cc1S(=O)(=O)NCCc1ccccn1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00507 BindingDB Entry DOI: 10.7270/Q26977DH
					More data for this Ligand-Target Pair
Protein arginine N-methyltransferase 5 (Homo sapiens (Human))	BDBM50572984 (CHEMBL4874198) Show SMILES C[C@H](C(=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1)n1ncc(Cl)c(Cl)c1=O |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00507 BindingDB Entry DOI: 10.7270/Q26977DH
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394080 (CHEMBL2158580) Show SMILES CSc1nc(-c2ccc(cc2)C#N)c2cc[nH]c2n1 Show InChI InChI=1S/C14H10N4S/c1-19-14-17-12(11-6-7-16-13(11)18-14)10-4-2-9(8-15)3-5-10/h2-7H,1H3,(H,16,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair

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