BDBM50094757 CHEMBL3589697

SMILES: COc1ccccc1OS(=O)(=O)C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1

InChI Key: InChIKey=YHHOQWQVGLXXDM-UHFFFAOYSA-N

Data: 2 KI  1 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50094757   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Estradiol receptor beta (ERβ) (Homo sapiens (Human))	BDBM50094757 (CHEMBL3589697) Show SMILES COc1ccccc1OS(=O)(=O)C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |c:19| Show InChI InChI=1S/C33H36N2O9S/c1-42-25-8-6-7-9-26(25)44-45(40,41)28-20-27-31(21-14-18-24(36)19-15-21)32(33(28)43-27)22-12-16-23(17-13-22)34-29(37)10-4-2-3-5-11-30(38)35-39/h6-9,12-19,27-28,33,36,39H,2-5,10-11,20H2,1H3,(H,34,37)(H,35,38)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.83E+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-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 (Homo sapiens (Human))	BDBM50094757 (CHEMBL3589697) Show SMILES COc1ccccc1OS(=O)(=O)C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |c:19| Show InChI InChI=1S/C33H36N2O9S/c1-42-25-8-6-7-9-26(25)44-45(40,41)28-20-27-31(21-14-18-24(36)19-15-21)32(33(28)43-27)22-12-16-23(17-13-22)34-29(37)10-4-2-3-5-11-30(38)35-39/h6-9,12-19,27-28,33,36,39H,2-5,10-11,20H2,1H3,(H,34,37)(H,35,38)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>5.00E+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
Estradiol receptor beta (ERβ) (Homo sapiens (Human))	BDBM50094757 (CHEMBL3589697) Show SMILES COc1ccccc1OS(=O)(=O)C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |c:19| Show InChI InChI=1S/C33H36N2O9S/c1-42-25-8-6-7-9-26(25)44-45(40,41)28-20-27-31(21-14-18-24(36)19-15-21)32(33(28)43-27)22-12-16-23(17-13-22)34-29(37)10-4-2-3-5-11-30(38)35-39/h6-9,12-19,27-28,33,36,39H,2-5,10-11,20H2,1H3,(H,34,37)(H,35,38)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	23	n/a	n/a	n/a	n/a
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University) Curated by ChEMBL					Assay Description Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by lucifer...				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