Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50033081   

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
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM23926 ((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...) Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1 Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	960	n/a	n/a	n/a	n/a	n/a	n/a
Yunnan Normal University Curated by ChEMBL					Assay Description Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) assessed as N-methyldihydronicotinamide oxidation per mg of protein a...				J Nat Prod 74: 129-36 (2011) Article DOI: 10.1021/np100373f BindingDB Entry DOI: 10.7270/Q20865MS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50339150 (5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2R,3S,4S,5S,...) Show SMILES C[C@H]1O[C@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-23,25-28H,1H3/t8-,15-,17+,18+,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.84E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yunnan Normal University Curated by ChEMBL					Assay Description Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) assessed as N-methyldihydronicotinamide oxidation per mg of protein a...				J Nat Prod 74: 129-36 (2011) Article DOI: 10.1021/np100373f BindingDB Entry DOI: 10.7270/Q20865MS
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50339149 (CHEMBL1689259 | beta-(3,4-dihydroxyphenyl)ethyl-3-...) Show SMILES OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O |r| Show InChI InChI=1S/C28H34O15/c29-11-20-22(36)23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)24(43-27-25(37)28(38,12-30)13-40-27)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3+/t20-,22-,23+,24-,25+,26-,27+,28-/m1/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	2.68E+4	n/a	n/a	n/a	n/a	n/a	n/a
Yunnan Normal University Curated by ChEMBL					Assay Description Inhibition of aromatase preincubated with 2.6 mM NADP+ for 10 mins before substrate addition measured after 30 mins by fluorescence assay				J Nat Prod 74: 129-36 (2011) Article DOI: 10.1021/np100373f BindingDB Entry DOI: 10.7270/Q20865MS
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50339147 (CHEMBL1689257 | beta-(4-hydroxyphenyl)ethyl-4-O-E-...) Show SMILES OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1OC(=O)\C=C\c1ccc(O)c(O)c1 |r| Show InChI InChI=1S/C28H34O14/c29-12-20-23(41-21(34)8-4-16-3-7-18(32)19(33)11-16)22(35)24(42-27-25(36)28(37,13-30)14-39-27)26(40-20)38-10-9-15-1-5-17(31)6-2-15/h1-8,11,20,22-27,29-33,35-37H,9-10,12-14H2/b8-4+/t20-,22+,23-,24-,25+,26-,27+,28-/m1/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	3.07E+4	n/a	n/a	n/a	n/a	n/a	n/a
Yunnan Normal University Curated by ChEMBL					Assay Description Inhibition of aromatase preincubated with 2.6 mM NADP+ for 10 mins before substrate addition measured after 30 mins by fluorescence assay				J Nat Prod 74: 129-36 (2011) Article DOI: 10.1021/np100373f BindingDB Entry DOI: 10.7270/Q20865MS
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50339148 (CHEMBL1689258 | beta-(3,4-dihydroxyphenyl)ethyl-6-...) Show SMILES OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\c3ccc(O)c(O)c3)O[C@H]2OCCc2ccc(O)c(O)c2)[C@@H]1O |r| Show InChI InChI=1S/C28H34O15/c29-12-28(38)13-41-27(25(28)37)43-24-23(36)22(35)20(11-40-21(34)6-3-14-1-4-16(30)18(32)9-14)42-26(24)39-8-7-15-2-5-17(31)19(33)10-15/h1-6,9-10,20,22-27,29-33,35-38H,7-8,11-13H2/b6-3+/t20-,22-,23+,24-,25+,26-,27+,28-/m1/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	3.23E+4	n/a	n/a	n/a	n/a	n/a	n/a
Yunnan Normal University Curated by ChEMBL					Assay Description Inhibition of aromatase preincubated with 2.6 mM NADP+ for 10 mins before substrate addition measured after 30 mins by fluorescence assay				J Nat Prod 74: 129-36 (2011) Article DOI: 10.1021/np100373f BindingDB Entry DOI: 10.7270/Q20865MS
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50269516 (CHEMBL518414 | Calceolarioside B) Show SMILES O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H]1O |r| Show InChI InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.53E+4	n/a	n/a	n/a	n/a	n/a	n/a
Yunnan Normal University Curated by ChEMBL					Assay Description Inhibition of aromatase preincubated with 2.6 mM NADP+ for 10 mins before substrate addition measured after 30 mins by fluorescence assay				J Nat Prod 74: 129-36 (2011) Article DOI: 10.1021/np100373f BindingDB Entry DOI: 10.7270/Q20865MS
					More data for this Ligand-Target Pair