Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50046014   

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
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50070942 ((-)-Epigallocatechin gallate | (-)-Epigallocatechi...) Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r| Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated at 37 degC for 16 hrs by thioflavin T fluorescence assay				J Nat Prod 78: 1221-30 (2015) Article DOI: 10.1021/np500912t BindingDB Entry DOI: 10.7270/Q2RV0QD4
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50091061 (CHEMBL3582132) Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@H](O)C1=C2C(=O)c2occ3c2[C@]1(C)CCC3=O |r,c:12| Show InChI InChI=1S/C20H20O5/c1-19-6-5-11(21)9-8-25-18(15(9)19)17(24)14-10-3-4-13(23)20(10,2)7-12(22)16(14)19/h8,10,12,22H,3-7H2,1-2H3/t10-,12-,19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated at 37 degC for 16 hrs by thioflavin T fluorescence assay				J Nat Prod 78: 1221-30 (2015) Article DOI: 10.1021/np500912t BindingDB Entry DOI: 10.7270/Q2RV0QD4
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50091060 (CHEMBL3582130) Show SMILES C[C@]12[C@@H](O)C[C@H](O)c3coc(c13)C(=O)c1c3CCC(=O)c3ccc21 |r| Show InChI InChI=1S/C19H16O5/c1-19-11-4-2-8-9(3-5-12(8)20)15(11)17(23)18-16(19)10(7-24-18)13(21)6-14(19)22/h2,4,7,13-14,21-22H,3,5-6H2,1H3/t13-,14-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.01E+4	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated at 37 degC for 16 hrs by thioflavin T fluorescence assay				J Nat Prod 78: 1221-30 (2015) Article DOI: 10.1021/np500912t BindingDB Entry DOI: 10.7270/Q2RV0QD4
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50296231 (CHEMBL549959 | demethoxyviridin) Show SMILES C[C@]12[C@H](O)CC(=O)c3coc(c13)C(=O)c1c3CCC(=O)c3ccc21 |r| Show InChI InChI=1S/C19H14O5/c1-19-11-4-2-8-9(3-5-12(8)20)15(11)17(23)18-16(19)10(7-24-18)13(21)6-14(19)22/h2,4,7,14,22H,3,5-6H2,1H3/t14-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.34E+4	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated at 37 degC for 16 hrs by thioflavin T fluorescence assay				J Nat Prod 78: 1221-30 (2015) Article DOI: 10.1021/np500912t BindingDB Entry DOI: 10.7270/Q2RV0QD4
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50091057 (CHEMBL3582127) Show SMILES C[C@@]1(O)c2c(CCCO)coc2C(=O)c2c3CCC(=O)c3ccc12 |r| Show InChI InChI=1S/C19H18O5/c1-19(23)13-6-4-11-12(5-7-14(11)21)15(13)17(22)18-16(19)10(9-24-18)3-2-8-20/h4,6,9,20,23H,2-3,5,7-8H2,1H3/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated at 37 degC for 16 hrs by thioflavin T fluorescence assay				J Nat Prod 78: 1221-30 (2015) Article DOI: 10.1021/np500912t BindingDB Entry DOI: 10.7270/Q2RV0QD4
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50091058 (CHEMBL3582128) Show SMILES C[C@@]1(O)c2c(CCO)coc2C(=O)c2c3CCC(=O)c3ccc12 |r| Show InChI InChI=1S/C18H16O5/c1-18(22)12-4-2-10-11(3-5-13(10)20)14(12)16(21)17-15(18)9(6-7-19)8-23-17/h2,4,8,19,22H,3,5-7H2,1H3/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.43E+4	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated at 37 degC for 16 hrs by thioflavin T fluorescence assay				J Nat Prod 78: 1221-30 (2015) Article DOI: 10.1021/np500912t BindingDB Entry DOI: 10.7270/Q2RV0QD4
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50091055 (CHEMBL3582133) Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)[C@H](O)CC1=C2C(=O)c2occ3[C@@H](O)CC[C@@]1(C)c23 |r,c:12| Show InChI InChI=1S/C20H22O5/c1-19-6-5-12(21)9-8-25-18(16(9)19)17(24)15-10-3-4-13(22)20(10,2)14(23)7-11(15)19/h8,10,12,14,21,23H,3-7H2,1-2H3/t10-,12-,14+,19+,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.35E+4	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated at 37 degC for 16 hrs by thioflavin T fluorescence assay				J Nat Prod 78: 1221-30 (2015) Article DOI: 10.1021/np500912t BindingDB Entry DOI: 10.7270/Q2RV0QD4
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50091059 (CHEMBL3582129) Show SMILES C[C@]1(O)c2c(coc2C(=O)c2c3CCC(=O)c3ccc12)[C@@H](O)CCO |r| Show InChI InChI=1S/C19H18O6/c1-19(24)12-4-2-9-10(3-5-13(9)21)15(12)17(23)18-16(19)11(8-25-18)14(22)6-7-20/h2,4,8,14,20,22,24H,3,5-7H2,1H3/t14-,19+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.19E+4	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated at 37 degC for 16 hrs by thioflavin T fluorescence assay				J Nat Prod 78: 1221-30 (2015) Article DOI: 10.1021/np500912t BindingDB Entry DOI: 10.7270/Q2RV0QD4
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50091056 (CHEMBL3582126) Show SMILES C[C@@]1(O)c2c(coc2C(=O)c2c3CCC(=O)c3ccc12)[C@@H](O)CCO |r| Show InChI InChI=1S/C19H18O6/c1-19(24)12-4-2-9-10(3-5-13(9)21)15(12)17(23)18-16(19)11(8-25-18)14(22)6-7-20/h2,4,8,14,20,22,24H,3,5-7H2,1H3/t14-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.59E+4	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated at 37 degC for 16 hrs by thioflavin T fluorescence assay				J Nat Prod 78: 1221-30 (2015) Article DOI: 10.1021/np500912t BindingDB Entry DOI: 10.7270/Q2RV0QD4
					More data for this Ligand-Target Pair