Compile Data Set for Download or QSAR

Found 574 hits with Last Name = 'zuccola' and Initial = 'h'   

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
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50300196 (10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6....) Show SMILES Oc1ccc(cc1)C1c2c[nH]c3nccc(-c4ccccc4NC1=O)c23 Show InChI InChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	PDB Article PubMed	0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant JAK2				J Med Chem 52: 7938-41 (2009) Checked by Author Article DOI: 10.1021/jm901383u BindingDB Entry DOI: 10.7270/Q2GF0TK0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50300196 (10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6....) Show SMILES Oc1ccc(cc1)C1c2c[nH]c3nccc(-c4ccccc4NC1=O)c23 Show InChI InChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant JAK3				J Med Chem 52: 7938-41 (2009) Checked by Author Article DOI: 10.1021/jm901383u BindingDB Entry DOI: 10.7270/Q2GF0TK0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50300196 (10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6....) Show SMILES Oc1ccc(cc1)C1c2c[nH]c3nccc(-c4ccccc4NC1=O)c23 Show InChI InChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant JAK3				J Med Chem 52: 7938-41 (2009) Checked by Author Article DOI: 10.1021/jm901383u BindingDB Entry DOI: 10.7270/Q2GF0TK0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50305149 (2-fluoro-4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}...) Show SMILES Oc1ccc(cc1F)C1Nc2ccccc2-c2ccnc3[nH]cc1c23 Show InChI InChI=1S/C20H14FN3O/c21-15-9-11(5-6-17(15)25)19-14-10-23-20-18(14)13(7-8-22-20)12-3-1-2-4-16(12)24-19/h1-10,19,24-25H,(H,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of JAK2 by radiometric assay				Bioorg Med Chem Lett 20: 153-6 (2010) Article DOI: 10.1016/j.bmcl.2009.11.021 BindingDB Entry DOI: 10.7270/Q2PN95RQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50305150 (3-fluoro-4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}...) Show SMILES Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(F)c1 Show InChI InChI=1S/C20H14FN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,19,24-25H,(H,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of JAK2 by radiometric assay				Bioorg Med Chem Lett 20: 153-6 (2010) Article DOI: 10.1016/j.bmcl.2009.11.021 BindingDB Entry DOI: 10.7270/Q2PN95RQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50305157 (3-chloro-4-{8,12,14,16-tetraazatetracyclo[8.6.1.0^...) Show SMILES Oc1ccc(c(Cl)c1)-c1nc2ccccc2c2ncnc3[nH]cc1c23 Show InChI InChI=1S/C19H11ClN4O/c20-14-7-10(25)5-6-11(14)17-13-8-21-19-16(13)18(22-9-23-19)12-3-1-2-4-15(12)24-17/h1-9,25H,(H,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of JAK2 by radiometric assay				Bioorg Med Chem Lett 20: 153-6 (2010) Article DOI: 10.1016/j.bmcl.2009.11.021 BindingDB Entry DOI: 10.7270/Q2PN95RQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PknB (Mycobacterium tuberculosis)	BDBM50279757 (CHEMBL4166160) Show SMILES NS(=O)(=O)c1ccc(s1)-c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C47H67N7O10/c1-26(2)18-35(39(55)22-41(57)50-28(5)43(59)51-36(19-27(3)4)40(56)23-42(58)63-9)52-44(60)37(20-29-24-48-33-16-12-10-14-31(29)33)53-45(61)38(54-46(62)64-47(6,7)8)21-30-25-49-34-17-13-11-15-32(30)34/h10-17,24-28,35-40,48-49,55-56H,18-23H2,1-9H3,(H,50,57)(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t28?,35?,36?,37-,38?,39?,40?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte...				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PknB (Mycobacterium tuberculosis)	BDBM50279715 (CHEMBL4162544) Show SMILES NS(=O)(=O)c1ccc(s1)-c1ncc(F)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H13FN6O2S2/c15-8-6-17-14(10-3-4-12(24-10)25(16,22)23)19-13(8)18-11-5-9(20-21-11)7-1-2-7/h3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte...				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50305155 (3-fluoro-4-{8,12,14,16-tetraazatetracyclo[8.6.1.0^...) Show SMILES Oc1ccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)c(F)c1 Show InChI InChI=1S/C19H13FN4O/c20-14-7-10(25)5-6-11(14)17-13-8-21-19-16(13)18(22-9-23-19)12-3-1-2-4-15(12)24-17/h1-9,17,24-25H,(H,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of JAK2 by radiometric assay				Bioorg Med Chem Lett 20: 153-6 (2010) Article DOI: 10.1016/j.bmcl.2009.11.021 BindingDB Entry DOI: 10.7270/Q2PN95RQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50305156 (2-fluoro-4-{8,12,14,16-tetraazatetracyclo[8.6.1.0^...) Show SMILES Oc1ccc(cc1F)C1Nc2ccccc2-c2ncnc3[nH]cc1c23 Show InChI InChI=1S/C19H13FN4O/c20-13-7-10(5-6-15(13)25)17-12-8-21-19-16(12)18(22-9-23-19)11-3-1-2-4-14(11)24-17/h1-9,17,24-25H,(H,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of JAK2 by radiometric assay				Bioorg Med Chem Lett 20: 153-6 (2010) Article DOI: 10.1016/j.bmcl.2009.11.021 BindingDB Entry DOI: 10.7270/Q2PN95RQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PknB (Mycobacterium tuberculosis)	BDBM50279763 (CHEMBL4162308) Show SMILES NS(=O)(=O)c1ccc(s1)-c1ncc(Cl)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H13ClN6O2S2/c15-8-6-17-14(10-3-4-12(24-10)25(16,22)23)19-13(8)18-11-5-9(20-21-11)7-1-2-7/h3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	<1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte...				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50305148 (4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}.0^{13,17...) Show SMILES Oc1ccc(cc1)C1Nc2ccccc2-c2ccnc3[nH]cc1c23 Show InChI InChI=1S/C20H15N3O/c24-13-7-5-12(6-8-13)19-16-11-22-20-18(16)15(9-10-21-20)14-3-1-2-4-17(14)23-19/h1-11,19,23-24H,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of JAK2 by radiometric assay				Bioorg Med Chem Lett 20: 153-6 (2010) Article DOI: 10.1016/j.bmcl.2009.11.021 BindingDB Entry DOI: 10.7270/Q2PN95RQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50305153 (2-bromo-4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}....) Show SMILES Oc1ccc(cc1Br)C1Nc2ccccc2-c2ccnc3[nH]cc1c23 Show InChI InChI=1S/C20H14BrN3O/c21-15-9-11(5-6-17(15)25)19-14-10-23-20-18(14)13(7-8-22-20)12-3-1-2-4-16(12)24-19/h1-10,19,24-25H,(H,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of JAK2 by radiometric assay				Bioorg Med Chem Lett 20: 153-6 (2010) Article DOI: 10.1016/j.bmcl.2009.11.021 BindingDB Entry DOI: 10.7270/Q2PN95RQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PknB (Mycobacterium tuberculosis)	BDBM50279744 (CHEMBL4165984) Show SMILES NS(=O)(=O)c1ccc(s1)-c1ncc(C#N)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C15H13N7O2S2/c16-6-9-7-18-15(11-3-4-13(25-11)26(17,23)24)20-14(9)19-12-5-10(21-22-12)8-1-2-8/h3-5,7-8H,1-2H2,(H2,17,23,24)(H2,18,19,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	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
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of hog kidney renin at 10e-9 M concentration				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50305154 ((4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}.0^{13,1...) Show SMILES OCc1ccc(cc1)C1Nc2ccccc2-c2ccnc3[nH]cc1c23 Show InChI InChI=1S/C21H17N3O/c25-12-13-5-7-14(8-6-13)20-17-11-23-21-19(17)16(9-10-22-21)15-3-1-2-4-18(15)24-20/h1-11,20,24-25H,12H2,(H,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of JAK2 by radiometric assay				Bioorg Med Chem Lett 20: 153-6 (2010) Article DOI: 10.1016/j.bmcl.2009.11.021 BindingDB Entry DOI: 10.7270/Q2PN95RQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50003870 (CHEMBL3235355) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCOCC1 Show InChI InChI=1S/C25H30N2O3/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-4-7-26-24(29)23(17)19(11-18)16-5-8-30-9-6-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)	PDB MMDB NCI pathway 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
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003870 (CHEMBL3235355) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCOCC1 Show InChI InChI=1S/C25H30N2O3/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-4-7-26-24(29)23(17)19(11-18)16-5-8-30-9-6-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)	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
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Endoplasmin (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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to human N-terminal polyHis-tagged GRP94 (L69 to N337) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarizat...				Bioorg Med Chem Lett 24: 204-8 (2013) Article DOI: 10.1016/j.bmcl.2013.11.036 BindingDB Entry DOI: 10.7270/Q2NP25WW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50305152 (3-chloro-4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}...) Show SMILES Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(Cl)c1 Show InChI InChI=1S/C20H14ClN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,19,24-25H,(H,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of JAK2 by radiometric assay				Bioorg Med Chem Lett 20: 153-6 (2010) Article DOI: 10.1016/j.bmcl.2009.11.021 BindingDB Entry DOI: 10.7270/Q2PN95RQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PknB (Mycobacterium tuberculosis)	BDBM50279743 (CHEMBL4170479) Show SMILES NS(=O)(=O)c1ccc(s1)-c1nccc(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H14N6O2S2/c15-24(21,22)13-4-3-10(23-13)14-16-6-5-11(18-14)17-12-7-9(19-20-12)8-1-2-8/h3-8H,1-2H2,(H2,15,21,22)(H2,16,17,18,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	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
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte...				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PknB (Mycobacterium tuberculosis)	BDBM50279773 (CHEMBL4173915) Show SMILES Cc1cnc(nc1Nc1cc([nH]n1)C1CC1)-c1ccc(s1)S(N)(=O)=O Show InChI InChI=1S/C15H16N6O2S2/c1-8-7-17-15(11-4-5-13(24-11)25(16,22)23)19-14(8)18-12-6-10(20-21-12)9-2-3-9/h4-7,9H,2-3H2,1H3,(H2,16,22,23)(H2,17,18,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	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
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte...				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50445479 (CHEMBL3104859) Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCN(C)C |r,w:38.39,16.16,t:28| Show InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-12,16-18,20,25-26,28,30,37-39H,13-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9?,19-10?,21-16+,34-12?/t18-,20+,25-,26+,28-,30+/m1/s1	PDB UniProtKB/SwissProt 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
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to human N-terminal polyHis-tagged GRP94 (L69 to N337) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarizat...				Bioorg Med Chem Lett 24: 204-8 (2013) Article DOI: 10.1016/j.bmcl.2013.11.036 BindingDB Entry DOI: 10.7270/Q2NP25WW
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PknB (Mycobacterium tuberculosis)	BDBM50279720 (CHEMBL4177229) Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)-c1ccc(CC#N)cc1 Show InChI InChI=1S/C22H17ClN6/c23-16-7-8-18-17(11-16)22(26-20-12-19(28-29-20)14-5-6-14)27-21(25-18)15-3-1-13(2-4-15)9-10-24/h1-4,7-8,11-12,14H,5-6,9H2,(H2,25,26,27,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG 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
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte...				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003868 (CHEMBL3235353) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCC1 Show InChI InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003869 (CHEMBL3235354) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCCC1 Show InChI InChI=1S/C26H32N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h11-12,15,17H,4-10,13-14H2,1-3H3,(H,27,30)	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
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50003868 (CHEMBL3235353) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCC1 Show InChI InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase PknB (Mycobacterium tuberculosis)	BDBM50279737 (CHEMBL4170653) Show SMILES NS(=O)(=O)c1cccc(c1)-c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C20H17ClN6O2S/c21-13-6-7-16-15(9-13)20(24-18-10-17(26-27-18)11-4-5-11)25-19(23-16)12-2-1-3-14(8-12)30(22,28)29/h1-3,6-11H,4-5H2,(H2,22,28,29)(H2,23,24,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of HMG-CoA reductase in rat liver microsomes				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50003869 (CHEMBL3235354) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCCC1 Show InChI InChI=1S/C26H32N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h11-12,15,17H,4-10,13-14H2,1-3H3,(H,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50378535 (CHEMBL1204012) Show SMILES CCN(CC)C(=O)C1CCCN(C1)c1cc(ncn1)-c1c(N)nn2cccnc12 Show InChI InChI=1S/C20H26N8O/c1-3-26(4-2)20(29)14-7-5-9-27(12-14)16-11-15(23-13-24-16)17-18(21)25-28-10-6-8-22-19(17)28/h6,8,10-11,13-14H,3-5,7,9,12H2,1-2H3,(H2,21,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of JAK2 by radiometric assay				Bioorg Med Chem Lett 19: 6529-33 (2009) Article DOI: 10.1016/j.bmcl.2009.10.053 BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50279743 (CHEMBL4170479) Show SMILES NS(=O)(=O)c1ccc(s1)-c1nccc(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H14N6O2S2/c15-24(21,22)13-4-3-10(23-13)14-16-6-5-11(18-14)17-12-7-9(19-20-12)8-1-2-8/h3-8H,1-2H2,(H2,15,21,22)(H2,16,17,18,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	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
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of hog kidney renin at 10e-9 M concentration				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PknA (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50279737 (CHEMBL4170653) Show SMILES NS(=O)(=O)c1cccc(c1)-c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C20H17ClN6O2S/c21-13-6-7-16-15(9-13)20(24-18-10-17(26-27-18)11-4-5-11)25-19(23-16)12-2-1-3-14(8-12)30(22,28)29/h1-3,6-11H,4-5H2,(H2,22,28,29)(H2,23,24,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	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
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrat...				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PknA (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50279757 (CHEMBL4166160) Show SMILES NS(=O)(=O)c1ccc(s1)-c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C47H67N7O10/c1-26(2)18-35(39(55)22-41(57)50-28(5)43(59)51-36(19-27(3)4)40(56)23-42(58)63-9)52-44(60)37(20-29-24-48-33-16-12-10-14-31(29)33)53-45(61)38(54-46(62)64-47(6,7)8)21-30-25-49-34-17-13-11-15-32(30)34/h10-17,24-28,35-40,48-49,55-56H,18-23H2,1-9H3,(H,50,57)(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t28?,35?,36?,37-,38?,39?,40?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	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
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrat...				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PknA (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50279759 (CHEMBL4172982) Show SMILES NS(=O)(=O)c1cccc(c1)-c1ncc(Cl)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C46H63N5O10/c1-29(2)22-35(39(52)26-41(54)47-31(5)43(56)48-36(23-30(3)4)40(53)27-42(55)60-6)49-44(57)37(24-32-16-10-7-11-17-32)50-45(58)38(25-33-18-12-8-13-19-33)51-46(59)61-28-34-20-14-9-15-21-34/h7-21,29-31,35-40,52-53H,22-28H2,1-6H3,(H,47,54)(H,48,56)(H,49,57)(H,50,58)(H,51,59)/t31?,35?,36?,37-,38?,39?,40?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	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
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of human plasma renin at 10e-9 M concentration				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50279733 (CHEMBL4174082) Show SMILES N#Cc1cccc(c1)-c1nc(Nc2cc([nH]n2)C2CC2)c2ccccc2n1 Show InChI InChI=1S/C21H16N6/c22-12-13-4-3-5-15(10-13)20-23-17-7-2-1-6-16(17)21(25-20)24-19-11-18(26-27-19)14-8-9-14/h1-7,10-11,14H,8-9H2,(H2,23,24,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of recombinant GSK3beta (unknown origin) using HSSPHQ(Sp)EDEEE as substrate by pyruvate kinase-lactate dehydrogenase coupled assay				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PknA (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50279763 (CHEMBL4162308) Show SMILES NS(=O)(=O)c1ccc(s1)-c1ncc(Cl)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H13ClN6O2S2/c15-8-6-17-14(10-3-4-12(24-10)25(16,22)23)19-13(8)18-11-5-9(20-21-11)7-1-2-7/h3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrat...				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003877 (CHEMBL3235361) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C26H25FN2O2/c1-15-14-29(21-12-26(2,3)13-22(30)23(15)21)19-10-17-8-9-28-25(31)24(17)20(11-19)16-4-6-18(27)7-5-16/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50003877 (CHEMBL3235361) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C26H25FN2O2/c1-15-14-29(21-12-26(2,3)13-22(30)23(15)21)19-10-17-8-9-28-25(31)24(17)20(11-19)16-4-6-18(27)7-5-16/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,28,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50279733 (CHEMBL4174082) Show SMILES N#Cc1cccc(c1)-c1nc(Nc2cc([nH]n2)C2CC2)c2ccccc2n1 Show InChI InChI=1S/C21H16N6/c22-12-13-4-3-5-15(10-13)20-23-17-7-2-1-6-16(17)21(25-20)24-19-11-18(26-27-19)14-8-9-14/h1-7,10-11,14H,8-9H2,(H2,23,24,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of recombinant CDK2/cyclin A (unknown origin) using MAHHRSPRKRAKKK as substrate by pyruvate kinase-lactate dehydrogenase coupled assay				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PknA (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50279744 (CHEMBL4165984) Show SMILES NS(=O)(=O)c1ccc(s1)-c1ncc(C#N)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C15H13N7O2S2/c16-6-9-7-18-15(11-3-4-13(25-11)26(17,23)24)20-14(9)19-12-5-10(21-22-12)8-1-2-8/h3-5,7-8H,1-2H2,(H2,17,23,24)(H2,18,19,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrat...				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PknA (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50279715 (CHEMBL4162544) Show SMILES NS(=O)(=O)c1ccc(s1)-c1ncc(F)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H13FN6O2S2/c15-8-6-17-14(10-3-4-12(24-10)25(16,22)23)19-13(8)18-11-5-9(20-21-11)7-1-2-7/h3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	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
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of HMG-CoA reductase in rat liver microsomes				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003884 (CHEMBL3235335) Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NC2CCCC2)c1 Show InChI InChI=1S/C26H34N4O2/c1-26(2)13-21-24(23(31)14-26)19-10-11-29(3)15-22(19)30(21)17-8-9-18(25(27)32)20(12-17)28-16-6-4-5-7-16/h8-9,12,16,28H,4-7,10-11,13-15H2,1-3H3,(H2,27,32)	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
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PknB (Mycobacterium tuberculosis)	BDBM50279734 (CHEMBL4177445) Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ncc(Cl)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C16H15ClN6O2S/c17-12-8-19-15(10-3-5-11(6-4-10)26(18,24)25)21-16(12)20-14-7-13(22-23-14)9-1-2-9/h3-9H,1-2H2,(H2,18,24,25)(H2,19,20,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte...				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50305151 ((4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}.0^{13,1...) Show SMILES OB(O)c1ccc(cc1)C1Nc2ccccc2-c2ccnc3[nH]cc1c23 Show InChI InChI=1S/C20H16BN3O2/c25-21(26)13-7-5-12(6-8-13)19-16-11-23-20-18(16)15(9-10-22-20)14-3-1-2-4-17(14)24-19/h1-11,19,24-26H,(H,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of JAK2 by radiometric assay				Bioorg Med Chem Lett 20: 153-6 (2010) Article DOI: 10.1016/j.bmcl.2009.11.021 BindingDB Entry DOI: 10.7270/Q2PN95RQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50003876 (CHEMBL3235360) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1ccccc1 Show InChI InChI=1S/C26H26N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50003884 (CHEMBL3235335) Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NC2CCCC2)c1 Show InChI InChI=1S/C26H34N4O2/c1-26(2)13-21-24(23(31)14-26)19-10-11-29(3)15-22(19)30(21)17-8-9-18(25(27)32)20(12-17)28-16-6-4-5-7-16/h8-9,12,16,28H,4-7,10-11,13-15H2,1-3H3,(H2,27,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003876 (CHEMBL3235360) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1ccccc1 Show InChI InChI=1S/C26H26N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PknB (Mycobacterium tuberculosis)	BDBM50279723 (CHEMBL4165949) Show SMILES NC(=O)c1cccc(c1)-c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C21H17ClN6O/c22-14-6-7-16-15(9-14)21(25-18-10-17(27-28-18)11-4-5-11)26-20(24-16)13-3-1-2-12(8-13)19(23)29/h1-3,6-11H,4-5H2,(H2,23,29)(H2,24,25,26,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte...				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial (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 KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to human recombinant TRAP1 after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 24: 204-8 (2013) Article DOI: 10.1016/j.bmcl.2013.11.036 BindingDB Entry DOI: 10.7270/Q2NP25WW
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PknB (Mycobacterium tuberculosis)	BDBM50279759 (CHEMBL4172982) Show SMILES NS(=O)(=O)c1cccc(c1)-c1ncc(Cl)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C46H63N5O10/c1-29(2)22-35(39(52)26-41(54)47-31(5)43(56)48-36(23-30(3)4)40(53)27-42(55)60-6)49-44(57)37(24-32-16-10-7-11-17-32)50-45(58)38(25-33-18-12-8-13-19-33)51-46(59)61-28-34-20-14-9-15-21-34/h7-21,29-31,35-40,52-53H,22-28H2,1-6H3,(H,47,54)(H,48,56)(H,49,57)(H,50,58)(H,51,59)/t31?,35?,36?,37-,38?,39?,40?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte...				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50300196 (10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6....) Show SMILES Oc1ccc(cc1)C1c2c[nH]c3nccc(-c4ccccc4NC1=O)c23 Show InChI InChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of ALK				J Med Chem 52: 7938-41 (2009) Checked by Author Article DOI: 10.1021/jm901383u BindingDB Entry DOI: 10.7270/Q2GF0TK0
					More data for this Ligand-Target Pair

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