Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Estrogen receptor' and Ligand = 'BDBM50094722'   

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
Estrogen receptor (Homo sapiens (Human))	BDBM50094722 (CHEMBL3589354) Show SMILES COc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(NC(=O)CCCCCCC(O)=O)cc2)cc1 |c:16| Show InChI InChI=1S/C33H35NO9S/c1-41-25-16-18-26(19-17-25)43-44(39,40)28-20-27-31(21-10-14-24(35)15-11-21)32(33(28)42-27)22-8-12-23(13-9-22)34-29(36)6-4-2-3-5-7-30(37)38/h8-19,27-28,33,35H,2-7,20H2,1H3,(H,34,36)(H,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.39E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University) Curated by ChEMBL					Assay Description Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay				J Med Chem 58: 4550-72 (2015) Article DOI: 10.1021/acs.jmedchem.5b00099 BindingDB Entry DOI: 10.7270/Q2Z321CF
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50094722 (CHEMBL3589354) Show SMILES COc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(NC(=O)CCCCCCC(O)=O)cc2)cc1 |c:16| Show InChI InChI=1S/C33H35NO9S/c1-41-25-16-18-26(19-17-25)43-44(39,40)28-20-27-31(21-10-14-24(35)15-11-21)32(33(28)42-27)22-8-12-23(13-9-22)34-29(36)6-4-2-3-5-7-30(37)38/h8-19,27-28,33,35H,2-7,20H2,1H3,(H,34,36)(H,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.16E+5	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University) Curated by ChEMBL					Assay Description Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luci...				J Med Chem 58: 4550-72 (2015) Article DOI: 10.1021/acs.jmedchem.5b00099 BindingDB Entry DOI: 10.7270/Q2Z321CF
					More data for this Ligand-Target Pair