Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Estrogen receptor' and Ligand = 'BDBM50094748'   

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))	BDBM50094748 (CHEMBL3589353) Show SMILES Cc1cccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(NC(=O)CCCCCCC(O)=O)cc2)c1 |c:16| Show InChI InChI=1S/C33H35NO8S/c1-21-7-6-8-26(19-21)42-43(39,40)28-20-27-31(22-13-17-25(35)18-14-22)32(33(28)41-27)23-11-15-24(16-12-23)34-29(36)9-4-2-3-5-10-30(37)38/h6-8,11-19,27-28,33,35H,2-5,9-10,20H2,1H3,(H,34,36)(H,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader				Citation and Details Article DOI: 10.1016/j.bmc.2021.116185 BindingDB Entry DOI: 10.7270/Q2NV9P18
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Estrogen receptor (Homo sapiens (Human))	BDBM50094748 (CHEMBL3589353) Show SMILES Cc1cccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(NC(=O)CCCCCCC(O)=O)cc2)c1 |c:16| Show InChI InChI=1S/C33H35NO8S/c1-21-7-6-8-26(19-21)42-43(39,40)28-20-27-31(22-13-17-25(35)18-14-22)32(33(28)41-27)23-11-15-24(16-12-23)34-29(36)9-4-2-3-5-10-30(37)38/h6-8,11-19,27-28,33,35H,2-5,9-10,20H2,1H3,(H,34,36)(H,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	81	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