Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Estrogen receptor beta' and Ligand = 'BDBM50094738'   

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 beta (Homo sapiens (Human))	BDBM50094738 (CHEMBL3589367) Show SMILES OC(=O)CCCCCCC(=O)Nc1ccc(cc1)C1=C(C2CC(C1O2)S(=O)(=O)Oc1cccc2ccccc12)c1ccc(O)cc1 |t:19| Show InChI InChI=1S/C36H35NO8S/c38-27-20-16-24(17-21-27)34-30-22-31(46(42,43)45-29-11-7-9-23-8-5-6-10-28(23)29)36(44-30)35(34)25-14-18-26(19-15-25)37-32(39)12-3-1-2-4-13-33(40)41/h5-11,14-21,30-31,36,38H,1-4,12-13,22H2,(H,37,39)(H,40,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	101	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-beta 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 beta (Homo sapiens (Human))	BDBM50094738 (CHEMBL3589367) Show SMILES OC(=O)CCCCCCC(=O)Nc1ccc(cc1)C1=C(C2CC(C1O2)S(=O)(=O)Oc1cccc2ccccc12)c1ccc(O)cc1 |t:19| Show InChI InChI=1S/C36H35NO8S/c38-27-20-16-24(17-21-27)34-30-22-31(46(42,43)45-29-11-7-9-23-8-5-6-10-28(23)29)36(44-30)35(34)25-14-18-26(19-15-25)37-32(39)12-3-1-2-4-13-33(40)41/h5-11,14-21,30-31,36,38H,1-4,12-13,22H2,(H,37,39)(H,40,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	109	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human ERbeta 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
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50094738 (CHEMBL3589367) Show SMILES OC(=O)CCCCCCC(=O)Nc1ccc(cc1)C1=C(C2CC(C1O2)S(=O)(=O)Oc1cccc2ccccc12)c1ccc(O)cc1 |t:19| Show InChI InChI=1S/C36H35NO8S/c38-27-20-16-24(17-21-27)34-30-22-31(46(42,43)45-29-11-7-9-23-8-5-6-10-28(23)29)36(44-30)35(34)25-14-18-26(19-15-25)37-32(39)12-3-1-2-4-13-33(40)41/h5-11,14-21,30-31,36,38H,1-4,12-13,22H2,(H,37,39)(H,40,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	89	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-beta (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by lucif...				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