BDBM50094741 CHEMBL3589351

SMILES: ONC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(O)cc2)cc1

InChI Key: InChIKey=VYEUJBMCAYATKP-UHFFFAOYSA-N

Data: 2 KI  3 IC50

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 5 hits for monomerid = 50094741   

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))	BDBM50094741 (CHEMBL3589351) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(O)cc2)cc1 |c:27| Show InChI InChI=1S/C32H34N2O9S/c35-23-13-7-20(8-14-23)30-26-19-27(32(42-26)31(30)21-9-15-24(36)16-10-21)44(40,41)43-25-17-11-22(12-18-25)33-28(37)5-3-1-2-4-6-29(38)34-39/h7-18,26-27,32,35-36,39H,1-6,19H2,(H,33,37)(H,34,38)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	127	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))	BDBM50094741 (CHEMBL3589351) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(O)cc2)cc1 |c:27| Show InChI InChI=1S/C32H34N2O9S/c35-23-13-7-20(8-14-23)30-26-19-27(32(42-26)31(30)21-9-15-24(36)16-10-21)44(40,41)43-25-17-11-22(12-18-25)33-28(37)5-3-1-2-4-6-29(38)34-39/h7-18,26-27,32,35-36,39H,1-6,19H2,(H,33,37)(H,34,38)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	148	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
Cereblon/Histone deacetylase 6 (Homo sapiens (Human))	BDBM50094741 (CHEMBL3589351) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(O)cc2)cc1 |c:27| Show InChI InChI=1S/C32H34N2O9S/c35-23-13-7-20(8-14-23)30-26-19-27(32(42-26)31(30)21-9-15-24(36)16-10-21)44(40,41)43-25-17-11-22(12-18-25)33-28(37)5-3-1-2-4-6-29(38)34-39/h7-18,26-27,32,35-36,39H,1-6,19H2,(H,33,37)(H,34,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	189	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 Inhibition of human recombinant HDAC6 after 15 mins by fluorogenic 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
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50094741 (CHEMBL3589351) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(O)cc2)cc1 |c:27| Show InChI InChI=1S/C32H34N2O9S/c35-23-13-7-20(8-14-23)30-26-19-27(32(42-26)31(30)21-9-15-24(36)16-10-21)44(40,41)43-25-17-11-22(12-18-25)33-28(37)5-3-1-2-4-6-29(38)34-39/h7-18,26-27,32,35-36,39H,1-6,19H2,(H,33,37)(H,34,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	583	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 Inhibition of human recombinant HDAC1 after 15 mins by fluorogenic 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))	BDBM50094741 (CHEMBL3589351) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(O)cc2)cc1 |c:27| Show InChI InChI=1S/C32H34N2O9S/c35-23-13-7-20(8-14-23)30-26-19-27(32(42-26)31(30)21-9-15-24(36)16-10-21)44(40,41)43-25-17-11-22(12-18-25)33-28(37)5-3-1-2-4-6-29(38)34-39/h7-18,26-27,32,35-36,39H,1-6,19H2,(H,33,37)(H,34,38)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.14E+3	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