Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50038983   

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
Transcription factor HES-1 (Mus musculus)	BDBM50378454 (LINDBLADIONE) Show SMILES CCCC(=O)CC=C1C(=O)C(=O)c2cc(O)c(O)cc2C1=O |w:6.5| Show InChI InChI=1S/C16H14O6/c1-2-3-8(17)4-5-9-14(20)10-6-12(18)13(19)7-11(10)16(22)15(9)21/h5-7,18-19H,2-4H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Inhibition of Cy3-labeled mouse recombinant Hes1 (3-281) dimer formation expressed in Escherichia coli by microplate-based assay				Bioorg Med Chem Lett 19: 5778-81 (2009) Article DOI: 10.1016/j.bmcl.2009.07.146 BindingDB Entry DOI: 10.7270/Q26Q1Z5X
					More data for this Ligand-Target Pair
Transcription factor HES-1 (Mus musculus)	BDBM50378456 (LYCOGALIC ACID A | LYCOGARIC ACID A) Show SMILES OC(=O)c1[nH]c(C(O)=O)c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12 |(-3.69,3.13,;-2.28,3.76,;-2.12,5.29,;-1.03,2.85,;.43,3.33,;1.34,2.08,;2.88,2.08,;3.65,3.42,;3.65,.75,;.43,.84,;.91,-.63,;0,-1.87,;.91,-3.12,;2.37,-2.64,;3.71,-3.41,;5.04,-2.64,;5.04,-1.1,;3.71,-.33,;2.37,-1.1,;-1.03,1.31,;-2.28,.41,;-3.74,.88,;-4.65,-.36,;-3.74,-1.61,;-4.06,-3.11,;-2.92,-4.14,;-1.45,-3.67,;-1.13,-2.16,;-2.28,-1.13,)| Show InChI InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Inhibition of Cy3-labeled mouse recombinant Hes1 (3-281) dimer formation expressed in Escherichia coli by microplate-based assay				Bioorg Med Chem Lett 19: 5778-81 (2009) Article DOI: 10.1016/j.bmcl.2009.07.146 BindingDB Entry DOI: 10.7270/Q26Q1Z5X
					More data for this Ligand-Target Pair
Transcription factor HES-1 (Mus musculus)	BDBM50378457 (CHEMBL572017) Show SMILES C\C=C1\[C@H]2OC=C([C@H]1CC(=O)OC[C@@H](OC[C@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)c(O)c1)C(O)=O |r,c:5| Show InChI InChI=1S/C24H28O13/c1-2-11-12-6-18(27)34-8-16(10-3-4-14(25)15(26)5-10)33-9-17-19(28)20(29)21(30)24(36-17)37-23(11)35-7-13(12)22(31)32/h2-5,7,12,16-17,19-21,23-26,28-30H,6,8-9H2,1H3,(H,31,32)/b11-2+/t12-,16?,17+,19+,20-,21+,23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Inhibition of Cy3-labeled mouse recombinant Hes1 (3-281) dimer formation expressed in Escherichia coli by microplate-based assay				Bioorg Med Chem Lett 19: 5778-81 (2009) Article DOI: 10.1016/j.bmcl.2009.07.146 BindingDB Entry DOI: 10.7270/Q26Q1Z5X
					More data for this Ligand-Target Pair
Transcription factor HES-1 (Mus musculus)	BDBM50378459 (NUDIPOSIDE) Show SMILES COc1cc2C[C@H](CO)[C@@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](c3cc(OC)c(O)c(OC)c3)c2c(OC)c1O |r| Show InChI InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3/t14-,15-,16-,20+,22+,25-,27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Inhibition of Cy3-labeled mouse recombinant Hes1 (3-281) dimer formation expressed in Escherichia coli by microplate-based assay				Bioorg Med Chem Lett 19: 5778-81 (2009) Article DOI: 10.1016/j.bmcl.2009.07.146 BindingDB Entry DOI: 10.7270/Q26Q1Z5X
					More data for this Ligand-Target Pair
Transcription factor HES-1 (Mus musculus)	BDBM50378455 (LYCOGARUBIN B) Show SMILES COC(=O)c1[nH]c(C(=O)OC)c(-c2c[nH]c3ccc(O)cc23)c1-c1c[nH]c2ccccc12 |(7.11,-6.42,;8.45,-7.17,;9.78,-6.38,;9.75,-4.84,;11.12,-7.13,;12.37,-6.21,;13.62,-7.11,;14.94,-6.31,;14.9,-4.77,;16.29,-7.05,;17.6,-6.24,;13.14,-8.58,;13.64,-10.04,;12.75,-11.29,;13.68,-12.53,;15.13,-12.02,;16.46,-12.77,;17.79,-11.98,;17.76,-10.44,;19.08,-9.65,;16.42,-9.7,;15.11,-10.49,;11.6,-8.6,;11.13,-10.06,;12.04,-11.31,;11.13,-12.56,;9.67,-12.08,;8.34,-12.85,;7,-12.09,;6.99,-10.54,;8.33,-9.77,;9.66,-10.54,)| Show InChI InChI=1S/C24H19N3O5/c1-31-23(29)21-19(15-10-25-17-6-4-3-5-13(15)17)20(22(27-21)24(30)32-2)16-11-26-18-8-7-12(28)9-14(16)18/h3-11,25-28H,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.65E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Inhibition of Cy3-labeled mouse recombinant Hes1 (3-281) dimer formation expressed in Escherichia coli by microplate-based assay				Bioorg Med Chem Lett 19: 5778-81 (2009) Article DOI: 10.1016/j.bmcl.2009.07.146 BindingDB Entry DOI: 10.7270/Q26Q1Z5X
					More data for this Ligand-Target Pair
Transcription factor HES-1 (Mus musculus)	BDBM50378458 (LYONISIDE) Show SMILES COc1cc2C[C@@H](CO)[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](c3cc(OC)c(O)c(OC)c3)c2c(OC)c1O |r| Show InChI InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3/t14-,15-,16+,20+,22-,25+,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.81E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Inhibition of Cy3-labeled mouse recombinant Hes1 (3-281) dimer formation expressed in Escherichia coli by microplate-based assay				Bioorg Med Chem Lett 19: 5778-81 (2009) Article DOI: 10.1016/j.bmcl.2009.07.146 BindingDB Entry DOI: 10.7270/Q26Q1Z5X
					More data for this Ligand-Target Pair