Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 4415   

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
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50045924 ((E)-3,5-stilbenediol | (E)-5-(2-phenylethenyl)-1,3...) Show SMILES Oc1cc(O)cc(\C=C\c2ccccc2)c1 Show InChI InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	74.3	-42.3	n/a	n/a	n/a	n/a	n/a	8.0	37
University of Tokyo					Assay Description The ethoxyresorufin-O-deethylase (EROD) assay is used to test the activity of CYP1B1.				Chem Biol 14: 613-21 (2007) Article DOI: 10.1016/j.chembiol.2007.05.004 BindingDB Entry DOI: 10.7270/Q2S46QDG
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	177	-40.1	n/a	n/a	n/a	n/a	n/a	8.0	37
University of Tokyo					Assay Description The ethoxyresorufin-O-deethylase (EROD) assay is used to test the activity of CYP1B1.				Chem Biol 14: 613-21 (2007) Article DOI: 10.1016/j.chembiol.2007.05.004 BindingDB Entry DOI: 10.7270/Q2S46QDG
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50247272 (5-(4-fluorostyryl)benzene-1,3-diol | CHEMBL451311 ...) Show SMILES Oc1cc(O)cc(\C=C\c2ccc(F)cc2)c1 Show InChI InChI=1S/C14H11FO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,16-17H/b2-1+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	323	-38.5	n/a	n/a	n/a	n/a	n/a	8.0	37
University of Tokyo					Assay Description The ethoxyresorufin-O-deethylase (EROD) assay is used to test the activity of CYP1B1.				Chem Biol 14: 613-21 (2007) Article DOI: 10.1016/j.chembiol.2007.05.004 BindingDB Entry DOI: 10.7270/Q2S46QDG
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM68279 (Stilbene, 15f) Show SMILES Oc1cc(O)cc(\C=C\c2ccoc2)c1 Show InChI InChI=1S/C12H10O3/c13-11-5-10(6-12(14)7-11)2-1-9-3-4-15-8-9/h1-8,13-14H/b2-1+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.11E+3	-35.4	n/a	n/a	n/a	n/a	n/a	8.0	37
University of Tokyo					Assay Description The ethoxyresorufin-O-deethylase (EROD) assay is used to test the activity of CYP1B1.				Chem Biol 14: 613-21 (2007) Article DOI: 10.1016/j.chembiol.2007.05.004 BindingDB Entry DOI: 10.7270/Q2S46QDG
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM68280 (Stilbene, 16f) Show SMILES Oc1cc(O)cc(\C=C\c2ccsc2)c1 Show InChI InChI=1S/C12H10O2S/c13-11-5-10(6-12(14)7-11)2-1-9-3-4-15-8-9/h1-8,13-14H/b2-1+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.18E+3	-35.2	n/a	n/a	n/a	n/a	n/a	8.0	37
University of Tokyo					Assay Description The ethoxyresorufin-O-deethylase (EROD) assay is used to test the activity of CYP1B1.				Chem Biol 14: 613-21 (2007) Article DOI: 10.1016/j.chembiol.2007.05.004 BindingDB Entry DOI: 10.7270/Q2S46QDG
					More data for this Ligand-Target Pair