Compile Data Set for Download or QSAR

Found 64 hits with Last Name = 'kawatani' 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
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50217841 (REVEROMYCIN A) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OC(=O)CCC(O)=O)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C36H52O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11+,24-9+,25-23+/t26-,27-,28-,29+,30-,35+,36-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.46	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50479281 (2,3-DIHYDROREVEROMYCIN A) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@H](O)[C@@H](C)CCC(O)=O)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OC(=O)CCC(O)=O)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C36H54O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-10,12,14,23,26-30,37H,6-7,11,13,15-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,24-9+,25-23+/t26-,27-,28-,29+,30-,35+,36-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17.5	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50479274 (4-HYDROXY REVEROMYCIN A) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@H](O)[C@@H](O)\C=C\C(O)=O)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OC(=O)CCC(O)=O)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C35H50O12/c1-5-6-18-34(47-33(44)16-15-31(40)41)20-21-35(46-29(34)13-9-24(3)22-32(42)43)19-17-25(4)28(45-35)12-8-23(2)7-10-26(36)27(37)11-14-30(38)39/h7-11,13-14,22,25-29,36-37H,5-6,12,15-21H2,1-4H3,(H,38,39)(H,40,41)(H,42,43)/b10-7+,13-9+,14-11+,23-8+,24-22+/t25-,26-,27-,28+,29-,34+,35-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21.7	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50479284 (CHEMBL442945) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@H](O)[C@@H](C)CO)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OC(=O)CCC(O)=O)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C34H52O10/c1-6-7-17-33(44-32(41)15-14-30(37)38)19-20-34(43-29(33)13-10-24(3)21-31(39)40)18-16-25(4)28(42-34)12-9-23(2)8-11-27(36)26(5)22-35/h8-11,13,21,25-29,35-36H,6-7,12,14-20,22H2,1-5H3,(H,37,38)(H,39,40)/b11-8+,13-10+,23-9+,24-21+/t25-,26-,27-,28+,29-,33+,34-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	36.9	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50479277 (2,3-DIHYDRO-5-EPIREVEROMYCIN A) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@@H](O)[C@@H](C)CCC(O)=O)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OC(=O)CCC(O)=O)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C36H54O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-10,12,14,23,26-30,37H,6-7,11,13,15-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,24-9+,25-23+/t26-,27-,28+,29+,30-,35+,36-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	88	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50217935 (CHEMBL114859) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OC)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C33H50O8/c1-7-8-18-32(39-6)20-21-33(41-29(32)15-11-24(3)22-31(37)38)19-17-26(5)28(40-33)14-10-23(2)9-13-27(34)25(4)12-16-30(35)36/h9-13,15-16,22,25-29,34H,7-8,14,17-21H2,1-6H3,(H,35,36)(H,37,38)/b13-9+,15-11+,16-12+,23-10+,24-22+/t25-,26-,27-,28+,29-,32+,33-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM86370 (Juniferdin derivative, 1) Show SMILES C\C1=C/CC(OC(=O)c2ccc(O)cc2)\C(C)=C\[C@@H](O)C(C)(C)CCC1 |r,c:1,t:17| Show InChI InChI=1S/C22H30O4/c1-15-6-5-13-22(3,4)20(24)14-16(2)19(12-7-15)26-21(25)17-8-10-18(23)11-9-17/h7-11,14,19-20,23-24H,5-6,12-13H2,1-4H3/b15-7+,16-14+/t19?,20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	156	n/a	n/a	n/a	n/a	7.0	n/a
RIKEN Advanced Science Institute					Assay Description Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...				ACS Chem Biol 6: 245-51 (2011) Article DOI: 10.1021/cb100387r BindingDB Entry DOI: 10.7270/Q27W69S2
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM86381 (Juniferdin derivative, 13) Show SMILES C\C1=C/[C@@H](O)C(C)(C)CCC[C@@]2(C)O[C@@H]2CC1OC(=O)c1ccc(O)cc1 |r,c:1| Show InChI InChI=1S/C22H30O5/c1-14-12-18(24)21(2,3)10-5-11-22(4)19(27-22)13-17(14)26-20(25)15-6-8-16(23)9-7-15/h6-9,12,17-19,23-24H,5,10-11,13H2,1-4H3/b14-12+/t17?,18-,19-,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	167	n/a	n/a	n/a	n/a	7.0	n/a
RIKEN Advanced Science Institute					Assay Description Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...				ACS Chem Biol 6: 245-51 (2011) Article DOI: 10.1021/cb100387r BindingDB Entry DOI: 10.7270/Q27W69S2
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50217844 (CHEMBL115953) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O[C@]2(CC[C@@H]1C)CC[C@](O)(CCCC)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C32H48O8/c1-6-7-17-31(38)19-20-32(40-28(31)14-10-23(3)21-30(36)37)18-16-25(5)27(39-32)13-9-22(2)8-12-26(33)24(4)11-15-29(34)35/h8-12,14-15,21,24-28,33,38H,6-7,13,16-20H2,1-5H3,(H,34,35)(H,36,37)/b12-8+,14-10+,15-11+,22-9+,23-21+/t24-,25-,26-,27+,28-,31+,32-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	168	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM227634 (MTH1 inhibitor, 121) Show SMILES COc1ccc(CCNc2nc(N)nc3[nH]cnc23)cc1OC Show InChI InChI=1S/C15H18N6O2/c1-22-10-4-3-9(7-11(10)23-2)5-6-17-13-12-14(19-8-18-12)21-15(16)20-13/h3-4,7-8H,5-6H2,1-2H3,(H4,16,17,18,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	7.5	n/a
RIKEN Center for Life Science Technologies					Assay Description Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...				Chem Biol Drug Des 89: 862-869 (2017) Article DOI: 10.1111/cbdd.12909 BindingDB Entry DOI: 10.7270/Q24748RZ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM227638 (MTH1 inhibitor, 132) Show SMILES CC12CC(CC(C)(C)C1)N(C2)c1nc(Cl)nc2[nH]cnc12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	7.5	n/a
RIKEN Center for Life Science Technologies					Assay Description Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...				Chem Biol Drug Des 89: 862-869 (2017) Article DOI: 10.1111/cbdd.12909 BindingDB Entry DOI: 10.7270/Q24748RZ
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50479282 (CHEMBL505238) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(=O)OC)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OC(=O)CCC(O)=O)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C37H54O11/c1-7-8-20-36(48-35(44)18-16-32(39)40)22-23-37(47-31(36)15-11-26(3)24-33(41)42)21-19-28(5)30(46-37)14-10-25(2)9-13-29(38)27(4)12-17-34(43)45-6/h9-13,15,17,24,27-31,38H,7-8,14,16,18-23H2,1-6H3,(H,39,40)(H,41,42)/b13-9+,15-11+,17-12+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	312	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM227638 (MTH1 inhibitor, 132) Show SMILES CC12CC(CC(C)(C)C1)N(C2)c1nc(Cl)nc2[nH]cnc12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	7.5	n/a
RIKEN Center for Life Science Technologies					Assay Description Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...				Chem Biol Drug Des 89: 862-869 (2017) Article DOI: 10.1111/cbdd.12909 BindingDB Entry DOI: 10.7270/Q24748RZ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM227634 (MTH1 inhibitor, 121) Show SMILES COc1ccc(CCNc2nc(N)nc3[nH]cnc23)cc1OC Show InChI InChI=1S/C15H18N6O2/c1-22-10-4-3-9(7-11(10)23-2)5-6-17-13-12-14(19-8-18-12)21-15(16)20-13/h3-4,7-8H,5-6H2,1-2H3,(H4,16,17,18,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	420	n/a	n/a	n/a	n/a	7.5	n/a
RIKEN Center for Life Science Technologies					Assay Description Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...				Chem Biol Drug Des 89: 862-869 (2017) Article DOI: 10.1111/cbdd.12909 BindingDB Entry DOI: 10.7270/Q24748RZ
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50479276 (CHEMBL461144) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OC(=O)CCC(=O)OC)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C37H54O11/c1-7-8-20-36(48-35(44)18-17-34(43)45-6)22-23-37(47-31(36)15-11-26(3)24-33(41)42)21-19-28(5)30(46-37)14-10-25(2)9-13-29(38)27(4)12-16-32(39)40/h9-13,15-16,24,27-31,38H,7-8,14,17-23H2,1-6H3,(H,39,40)(H,41,42)/b13-9+,15-11+,16-12+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	433	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM86372 (Juniferdin derivative, 3) Show SMILES CC(=O)O[C@@H]1\C=C(C)\C(C\C=C(C)\CCCC1(C)C)OC(=O)c1ccc(O)cc1 |r,c:5,10| Show InChI InChI=1S/C24H32O5/c1-16-7-6-14-24(4,5)22(28-18(3)25)15-17(2)21(13-8-16)29-23(27)19-9-11-20(26)12-10-19/h8-12,15,21-22,26H,6-7,13-14H2,1-5H3/b16-8+,17-15+/t21?,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	453	n/a	n/a	n/a	n/a	7.0	n/a
RIKEN Advanced Science Institute					Assay Description Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...				ACS Chem Biol 6: 245-51 (2011) Article DOI: 10.1021/cb100387r BindingDB Entry DOI: 10.7270/Q27W69S2
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50217849 (CHEMBL115317) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@H](OC)[C@@H](C)\C=C\C(O)=O)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OC(=O)CCC(O)=O)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C37H54O11/c1-7-8-20-36(48-35(44)18-17-33(40)41)22-23-37(47-31(36)15-11-26(3)24-34(42)43)21-19-28(5)30(46-37)14-10-25(2)9-13-29(45-6)27(4)12-16-32(38)39/h9-13,15-16,24,27-31H,7-8,14,17-23H2,1-6H3,(H,38,39)(H,40,41)(H,42,43)/b13-9+,15-11+,16-12+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	554	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM86380 (Juniferdin derivative, 10) Show SMILES Oc1ccc(cc1)C(=O)OC1CCCCCCCCCCC1 Show InChI InChI=1S/C19H28O3/c20-17-14-12-16(13-15-17)19(21)22-18-10-8-6-4-2-1-3-5-7-9-11-18/h12-15,18,20H,1-11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	565	n/a	n/a	n/a	n/a	7.0	n/a
RIKEN Advanced Science Institute					Assay Description Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...				ACS Chem Biol 6: 245-51 (2011) Article DOI: 10.1021/cb100387r BindingDB Entry DOI: 10.7270/Q27W69S2
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50479275 (5-EPIREVEROMYCIN A) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@@H](O)[C@@H](C)\C=C\C(O)=O)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OC(=O)CCC(O)=O)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C36H52O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11+,24-9+,25-23+/t26-,27-,28+,29+,30-,35+,36-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	572	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM86373 (Juniferdin derivative, 4) Show SMILES CC(=O)Oc1ccc(cc1)C(=O)OC1C\C=C(C)\CCCC(C)(C)[C@H](O)\C=C1/C |r,c:16,t:27| Show InChI InChI=1S/C24H32O5/c1-16-7-6-14-24(4,5)22(26)15-17(2)21(13-8-16)29-23(27)19-9-11-20(12-10-19)28-18(3)25/h8-12,15,21-22,26H,6-7,13-14H2,1-5H3/b16-8+,17-15+/t21?,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	627	n/a	n/a	n/a	n/a	7.0	n/a
RIKEN Advanced Science Institute					Assay Description Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...				ACS Chem Biol 6: 245-51 (2011) Article DOI: 10.1021/cb100387r BindingDB Entry DOI: 10.7270/Q27W69S2
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM227632 (MTH1 inhibitor, 53) Show SMILES Nc1nc(NCc2ccccc2)c2nc[nH]c2n1 Show InChI InChI=1S/C12H12N6/c13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,13,14,15,16,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	630	n/a	n/a	n/a	n/a	7.5	n/a
RIKEN Center for Life Science Technologies					Assay Description Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...				Chem Biol Drug Des 89: 862-869 (2017) Article DOI: 10.1111/cbdd.12909 BindingDB Entry DOI: 10.7270/Q24748RZ
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM86374 (Juniferdin derivative, 5) Show SMILES CC(=O)O[C@@H]1\C=C(C)\C(C\C=C(C)\CCCC1(C)C)OC(=O)c1ccc(OC(C)=O)cc1 |r,c:5,10| Show InChI InChI=1S/C26H34O6/c1-17-8-7-15-26(5,6)24(31-20(4)28)16-18(2)23(14-9-17)32-25(29)21-10-12-22(13-11-21)30-19(3)27/h9-13,16,23-24H,7-8,14-15H2,1-6H3/b17-9+,18-16+/t23?,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	693	n/a	n/a	n/a	n/a	7.0	n/a
RIKEN Advanced Science Institute					Assay Description Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...				ACS Chem Biol 6: 245-51 (2011) Article DOI: 10.1021/cb100387r BindingDB Entry DOI: 10.7270/Q27W69S2
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50217839 (CHEMBL327131) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OCSC)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C34H52O8S/c1-7-8-18-33(40-23-43-6)20-21-34(42-30(33)15-11-25(3)22-32(38)39)19-17-27(5)29(41-34)14-10-24(2)9-13-28(35)26(4)12-16-31(36)37/h9-13,15-16,22,26-30,35H,7-8,14,17-21,23H2,1-6H3,(H,36,37)(H,38,39)/b13-9+,15-11+,16-12+,24-10+,25-22+/t26-,27-,28-,29+,30-,33+,34-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	801	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM86376 (Juniferdin derivative, 7) Show SMILES C\C1=C/CC(OC(=O)c2ccc(F)cc2)\C(C)=C\[C@@H](O)C(C)(C)CCC1 |r,c:1,t:17| Show InChI InChI=1S/C22H29FO3/c1-15-6-5-13-22(3,4)20(24)14-16(2)19(12-7-15)26-21(25)17-8-10-18(23)11-9-17/h7-11,14,19-20,24H,5-6,12-13H2,1-4H3/b15-7+,16-14+/t19?,20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	958	n/a	n/a	n/a	n/a	7.0	n/a
RIKEN Advanced Science Institute					Assay Description Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...				ACS Chem Biol 6: 245-51 (2011) Article DOI: 10.1021/cb100387r BindingDB Entry DOI: 10.7270/Q27W69S2
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50479273 (CHEMBL498825) Show SMILES [H][C@]1(C\C=C(/C)\C=C\CO)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OC(=O)CCC(O)=O)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C31H46O9/c1-5-6-16-30(40-29(37)14-13-27(33)34)18-19-31(39-26(30)12-10-23(3)21-28(35)36)17-15-24(4)25(38-31)11-9-22(2)8-7-20-32/h7-10,12,21,24-26,32H,5-6,11,13-20H2,1-4H3,(H,33,34)(H,35,36)/b8-7+,12-10+,22-9+,23-21+/t24-,25+,26-,30+,31-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	995	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50479280 (SPIROFUNGIN A) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O[C@]2(CC[C@@H]1C)CC[C@H](C)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C29H42O7/c1-19(6-10-24(30)21(3)9-13-27(31)32)7-11-25-22(4)14-16-29(35-25)17-15-23(5)26(36-29)12-8-20(2)18-28(33)34/h6-10,12-13,18,21-26,30H,11,14-17H2,1-5H3,(H,31,32)(H,33,34)/b10-6+,12-8+,13-9+,19-7+,20-18+/t21-,22-,23-,24-,25+,26-,29-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.12E+3	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM227632 (MTH1 inhibitor, 53) Show SMILES Nc1nc(NCc2ccccc2)c2nc[nH]c2n1 Show InChI InChI=1S/C12H12N6/c13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,13,14,15,16,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.13E+3	n/a	n/a	n/a	n/a	7.5	n/a
RIKEN Center for Life Science Technologies					Assay Description Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...				Chem Biol Drug Des 89: 862-869 (2017) Article DOI: 10.1111/cbdd.12909 BindingDB Entry DOI: 10.7270/Q24748RZ
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50479272 (CHEMBL455272) Show SMILES [H][C@]1([#6]\[#6]=[#6](/[#6])\[#6]=[#6]\[#6@H](-[#8][Si;v4]([#6])([#6])C([#6])([#6])[#6])-[#6@@H](-[#6])\[#6]=[#6]\[#6](-[#8])=O)[#8][C@]2([#6]-[#6]-[#6@@H]1-[#6])[#6]-[#6][C@@]([#6]-[#6]-[#6]-[#6])([#8]-[#6](=O)-[#6]-[#6]-[#6](-[#8])=O)[C@@]([H])([#8]2)\[#6]=[#6]\[#6](\[#6])=[#6]\[#6](-[#8])=O |r| Show InChI InChI=1S/C42H66O11Si/c1-11-12-24-41(52-39(49)22-21-37(45)46)26-27-42(51-35(41)19-15-30(3)28-38(47)48)25-23-32(5)33(50-42)17-13-29(2)14-18-34(31(4)16-20-36(43)44)53-54(9,10)40(6,7)8/h13-16,18-20,28,31-35H,11-12,17,21-27H2,1-10H3,(H,43,44)(H,45,46)(H,47,48)/b18-14+,19-15+,20-16+,29-13+,30-28+/t31-,32-,33+,34-,35-,41+,42-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.29E+3	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50217937 (CHEMBL114949) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@H](OC(C)=O)[C@@H](C)\C=C\C(O)=O)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OC(=O)CCC(O)=O)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C38H54O12/c1-7-8-20-37(50-36(46)18-17-34(42)43)22-23-38(49-32(37)15-11-26(3)24-35(44)45)21-19-28(5)31(48-38)14-10-25(2)9-13-30(47-29(6)39)27(4)12-16-33(40)41/h9-13,15-16,24,27-28,30-32H,7-8,14,17-23H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)/b13-9+,15-11+,16-12+,25-10+,26-24+/t27-,28-,30-,31+,32-,37+,38-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.42E+3	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50479279 (CHEMBL510665) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OC(=O)CCC(O)=O)[C@@]([H])(O2)\C=C\C(\C)=C\C(=O)OC |r| Show InChI InChI=1S/C37H54O11/c1-7-8-20-36(48-34(43)18-17-33(41)42)22-23-37(47-31(36)15-11-26(3)24-35(44)45-6)21-19-28(5)30(46-37)14-10-25(2)9-13-29(38)27(4)12-16-32(39)40/h9-13,15-16,24,27-31,38H,7-8,14,17-23H2,1-6H3,(H,39,40)(H,41,42)/b13-9+,15-11+,16-12+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.48E+3	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50217842 (REVEROMYCIN B) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O[C@@]2(CC[C@@](CCCC)(O2)[C@@H](OC(=O)CCC(O)=O)\C=C\C(\C)=C\C(O)=O)CC[C@@H]1C |r| Show InChI InChI=1S/C36H52O11/c1-6-7-19-35(30(14-10-25(3)23-33(42)43)45-34(44)17-16-32(40)41)21-22-36(47-35)20-18-27(5)29(46-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11+,24-9+,25-23+/t26-,27-,28-,29+,30-,35+,36-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.51E+3	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50479270 (CHEMBL499655) Show SMILES [H][C@]1(C\C=C(/C)COC(=O)CCC(O)=O)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OC(=O)CCC(O)=O)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C33H48O12/c1-5-6-16-32(45-31(41)14-12-28(36)37)18-19-33(44-26(32)10-8-22(2)20-29(38)39)17-15-24(4)25(43-33)9-7-23(3)21-42-30(40)13-11-27(34)35/h7-8,10,20,24-26H,5-6,9,11-19,21H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)/b10-8+,22-20+,23-7+/t24-,25+,26-,32+,33-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.57E+3	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50479283 (CHEMBL508146) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@H](OC(=O)CCC(O)=O)[C@@H](C)\C=C\C(O)=O)O[C@]2(CC[C@@H]1C)CC[C@H](C)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C33H46O10/c1-21(6-10-26(23(3)9-13-29(34)35)41-32(40)15-14-30(36)37)7-11-27-24(4)16-18-33(42-27)19-17-25(5)28(43-33)12-8-22(2)20-31(38)39/h6-10,12-13,20,23-28H,11,14-19H2,1-5H3,(H,34,35)(H,36,37)(H,38,39)/b10-6+,12-8+,13-9+,21-7+,22-20+/t23-,24-,25-,26-,27+,28-,33-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.65E+3	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50479269 (CHEMBL471857) Show SMILES [H][C@]1(C\C=C(/C)\C=C\C(O)=O)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OC(=O)CCC(O)=O)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C31H44O10/c1-5-6-16-30(41-29(38)14-13-27(34)35)18-19-31(40-25(30)11-8-22(3)20-28(36)37)17-15-23(4)24(39-31)10-7-21(2)9-12-26(32)33/h7-9,11-12,20,23-25H,5-6,10,13-19H2,1-4H3,(H,32,33)(H,34,35)(H,36,37)/b11-8+,12-9+,21-7+,22-20+/t23-,24+,25-,30+,31-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.73E+3	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM86385 (Juniferdin derivative, 17) Show SMILES C\C1=C/[C@@H](O)C(C)(C)CCC[C@](C)(O)[C@@H](O)CC1OC(=O)c1ccc(O)cc1 |r,c:1| Show InChI InChI=1S/C22H32O6/c1-14-12-18(24)21(2,3)10-5-11-22(4,27)19(25)13-17(14)28-20(26)15-6-8-16(23)9-7-15/h6-9,12,17-19,23-25,27H,5,10-11,13H2,1-4H3/b14-12+/t17?,18-,19+,22+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.85E+3	n/a	n/a	n/a	n/a	7.0	n/a
RIKEN Advanced Science Institute					Assay Description Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...				ACS Chem Biol 6: 245-51 (2011) Article DOI: 10.1021/cb100387r BindingDB Entry DOI: 10.7270/Q27W69S2
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50479271 (CHEMBL515541) Show SMILES [H][C@]1(C\C=C(/C)CO)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OC(=O)CCC(O)=O)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C29H44O9/c1-5-6-14-28(38-27(35)12-11-25(31)32)16-17-29(37-24(28)10-8-20(2)18-26(33)34)15-13-22(4)23(36-29)9-7-21(3)19-30/h7-8,10,18,22-24,30H,5-6,9,11-17,19H2,1-4H3,(H,31,32)(H,33,34)/b10-8+,20-18+,21-7+/t22-,23+,24-,28+,29-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.86E+3	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM227636 (MTH1 inhibitor, 123) Show SMILES CC(C)OCCCNc1nc(N)nc2[nH]cnc12 Show InChI InChI=1S/C11H18N6O/c1-7(2)18-5-3-4-13-9-8-10(15-6-14-8)17-11(12)16-9/h6-7H,3-5H2,1-2H3,(H4,12,13,14,15,16,17)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	7.5	n/a
RIKEN Center for Life Science Technologies					Assay Description Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...				Chem Biol Drug Des 89: 862-869 (2017) Article DOI: 10.1111/cbdd.12909 BindingDB Entry DOI: 10.7270/Q24748RZ
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50479268 (SPIROFUNGIN B) Show SMILES [H][C@]1(C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O[C@@]2(CC[C@@H]1C)CC[C@H](C)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C29H42O7/c1-19(6-10-24(30)21(3)9-13-27(31)32)7-11-25-22(4)14-16-29(35-25)17-15-23(5)26(36-29)12-8-20(2)18-28(33)34/h6-10,12-13,18,21-26,30H,11,14-17H2,1-5H3,(H,31,32)(H,33,34)/b10-6+,12-8+,13-9+,19-7+,20-18+/t21-,22-,23-,24-,25+,26-,29+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.98E+3	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Isoleucine--tRNA ligase, cytoplasmic (Homo sapiens (Human))	BDBM50479278 (CHEMBL462123) Show SMILES [H][C@]1(CCO)O[C@]2(CC[C@@H]1C)CC[C@@](CCCC)(OC(=O)CCC(O)=O)[C@@]([H])(O2)\C=C\C(\C)=C\C(O)=O |r| Show InChI InChI=1S/C26H40O9/c1-4-5-12-25(35-24(32)9-8-22(28)29)14-15-26(13-10-19(3)20(33-26)11-16-27)34-21(25)7-6-18(2)17-23(30)31/h6-7,17,19-21,27H,4-5,8-16H2,1-3H3,(H,28,29)(H,30,31)/b7-6+,18-17+/t19-,20+,21-,25+,26-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN (Institute of Physical and Chemical Research) Curated by ChEMBL					Assay Description Inhibition of IleRS				Bioorg Med Chem Lett 18: 3756-60 (2008) Article DOI: 10.1016/j.bmcl.2008.05.054 BindingDB Entry DOI: 10.7270/Q2BK1G6F
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM86382 (Juniferdin derivative, 14) Show SMILES C\C1=C/CC(OC(=O)c2ccc(O)cc2)[C@@]2(C)O[C@@H]2[C@@H](O)C(C)(C)CCC1 |r,c:1| Show InChI InChI=1S/C22H30O5/c1-14-6-5-13-21(2,3)18(24)19-22(4,27-19)17(12-7-14)26-20(25)15-8-10-16(23)11-9-15/h7-11,17-19,23-24H,5-6,12-13H2,1-4H3/b14-7+/t17?,18-,19-,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.53E+3	n/a	n/a	n/a	n/a	7.0	n/a
RIKEN Advanced Science Institute					Assay Description Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...				ACS Chem Biol 6: 245-51 (2011) Article DOI: 10.1021/cb100387r BindingDB Entry DOI: 10.7270/Q27W69S2
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM227636 (MTH1 inhibitor, 123) Show SMILES CC(C)OCCCNc1nc(N)nc2[nH]cnc12 Show InChI InChI=1S/C11H18N6O/c1-7(2)18-5-3-4-13-9-8-10(15-6-14-8)17-11(12)16-9/h6-7H,3-5H2,1-2H3,(H4,12,13,14,15,16,17)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	7.5	n/a
RIKEN Center for Life Science Technologies					Assay Description Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...				Chem Biol Drug Des 89: 862-869 (2017) Article DOI: 10.1111/cbdd.12909 BindingDB Entry DOI: 10.7270/Q24748RZ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM227631 (MTH1 inhibitor, 14) Show SMILES C(Cc1ccccc1)Nc1ncnc2[nH]cnc12 Show InChI InChI=1S/C13H13N5/c1-2-4-10(5-3-1)6-7-14-12-11-13(16-8-15-11)18-9-17-12/h1-5,8-9H,6-7H2,(H2,14,15,16,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	7.5	n/a
RIKEN Center for Life Science Technologies					Assay Description Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...				Chem Biol Drug Des 89: 862-869 (2017) Article DOI: 10.1111/cbdd.12909 BindingDB Entry DOI: 10.7270/Q24748RZ
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM81544 (BNS-22) Show SMILES CCCc1cc(=O)oc2c(C(=O)N3CCCc4ccccc34)c(OC)cc(OC)c12 Show InChI InChI=1S/C24H25NO5/c1-4-8-16-13-20(26)30-23-21(16)18(28-2)14-19(29-3)22(23)24(27)25-12-7-10-15-9-5-6-11-17(15)25/h5-6,9,11,13-14H,4,7-8,10,12H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	7.5	4
RIKEN Advanced Science Institute					Assay Description In vitro inhibition of TOP2 alpha activity by BNS derivatives.				Chem Biol 18: 743-51 (2011) Article DOI: 10.1016/j.chembiol.2011.03.012 BindingDB Entry DOI: 10.7270/Q2N58JWJ
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM86378 (Juniferdin derivative, 9) Show SMILES Oc1ccc(cc1)C(=O)OC1CCCCCCC1 Show InChI InChI=1S/C15H20O3/c16-13-10-8-12(9-11-13)15(17)18-14-6-4-2-1-3-5-7-14/h8-11,14,16H,1-7H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.85E+3	n/a	n/a	n/a	n/a	7.0	n/a
RIKEN Advanced Science Institute					Assay Description Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...				ACS Chem Biol 6: 245-51 (2011) Article DOI: 10.1021/cb100387r BindingDB Entry DOI: 10.7270/Q27W69S2
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM227631 (MTH1 inhibitor, 14) Show SMILES C(Cc1ccccc1)Nc1ncnc2[nH]cnc12 Show InChI InChI=1S/C13H13N5/c1-2-4-10(5-3-1)6-7-14-12-11-13(16-8-15-11)18-9-17-12/h1-5,8-9H,6-7H2,(H2,14,15,16,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a	7.5	n/a
RIKEN Center for Life Science Technologies					Assay Description Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...				Chem Biol Drug Des 89: 862-869 (2017) Article DOI: 10.1111/cbdd.12909 BindingDB Entry DOI: 10.7270/Q24748RZ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM227635 (MTH1 inhibitor, 122) Show SMILES COCCNc1nc(N)nc2[nH]cnc12 Show InChI InChI=1S/C8H12N6O/c1-15-3-2-10-6-5-7(12-4-11-5)14-8(9)13-6/h4H,2-3H2,1H3,(H4,9,10,11,12,13,14)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.80E+3	n/a	n/a	n/a	n/a	7.5	n/a
RIKEN Center for Life Science Technologies					Assay Description Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...				Chem Biol Drug Des 89: 862-869 (2017) Article DOI: 10.1111/cbdd.12909 BindingDB Entry DOI: 10.7270/Q24748RZ
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM86375 (Juniferdin derivative, 6) Show SMILES C\C1=C/CC(OC(=O)c2ccccc2)\C(C)=C\[C@@H](O)C(C)(C)CCC1 |r,c:1,t:16| Show InChI InChI=1S/C22H30O3/c1-16-9-8-14-22(3,4)20(23)15-17(2)19(13-12-16)25-21(24)18-10-6-5-7-11-18/h5-7,10-12,15,19-20,23H,8-9,13-14H2,1-4H3/b16-12+,17-15+/t19?,20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.96E+3	n/a	n/a	n/a	n/a	7.0	n/a
RIKEN Advanced Science Institute					Assay Description Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...				ACS Chem Biol 6: 245-51 (2011) Article DOI: 10.1021/cb100387r BindingDB Entry DOI: 10.7270/Q27W69S2
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM81549 (BNS-65) Show SMILES COC(=O)Cc1cc(=O)oc2c(C(=O)N3CCCc4ccccc34)c(OC)cc(OC)c12 Show InChI InChI=1S/C24H23NO7/c1-29-17-13-18(30-2)22(23-21(17)15(11-19(26)31-3)12-20(27)32-23)24(28)25-10-6-8-14-7-4-5-9-16(14)25/h4-5,7,9,12-13H,6,8,10-11H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.20E+3	n/a	n/a	n/a	n/a	7.5	4
RIKEN Advanced Science Institute					Assay Description In vitro inhibition of TOP2 alpha activity by BNS derivatives.				Chem Biol 18: 743-51 (2011) Article DOI: 10.1016/j.chembiol.2011.03.012 BindingDB Entry DOI: 10.7270/Q2N58JWJ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM227635 (MTH1 inhibitor, 122) Show SMILES COCCNc1nc(N)nc2[nH]cnc12 Show InChI InChI=1S/C8H12N6O/c1-15-3-2-10-6-5-7(12-4-11-5)14-8(9)13-6/h4H,2-3H2,1H3,(H4,9,10,11,12,13,14)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.10E+3	n/a	n/a	n/a	n/a	7.5	n/a
RIKEN Center for Life Science Technologies					Assay Description Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...				Chem Biol Drug Des 89: 862-869 (2017) Article DOI: 10.1111/cbdd.12909 BindingDB Entry DOI: 10.7270/Q24748RZ
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM86371 (Juniferdin derivative, 2) Show SMILES COc1ccc(cc1)C(=O)OC1C\C=C(C)\CCCC(C)(C)[C@H](O)\C=C1/C |r,c:14,t:25| Show InChI InChI=1S/C23H32O4/c1-16-7-6-14-23(3,4)21(24)15-17(2)20(13-8-16)27-22(25)18-9-11-19(26-5)12-10-18/h8-12,15,20-21,24H,6-7,13-14H2,1-5H3/b16-8+,17-15+/t20?,21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.0	n/a
RIKEN Advanced Science Institute					Assay Description Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...				ACS Chem Biol 6: 245-51 (2011) Article DOI: 10.1021/cb100387r BindingDB Entry DOI: 10.7270/Q27W69S2
					More data for this Ligand-Target Pair

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