BDBM50094740 CHEMBL3589701

SMILES: ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C1=C(C2CC(C1O2)S(=O)(=O)Oc1ccc2ccccc2c1)c1ccc(O)cc1

InChI Key: InChIKey=ALNLKXXOMGFZNP-UHFFFAOYSA-N

Data: 2 KI  4 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 6 hits for monomerid = 50094740   

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))	BDBM50094740 (CHEMBL3589701) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C1=C(C2CC(C1O2)S(=O)(=O)Oc1ccc2ccccc2c1)c1ccc(O)cc1 |t:20| Show InChI InChI=1S/C36H36N2O8S/c39-28-18-13-24(14-19-28)34-30-22-31(47(43,44)46-29-20-15-23-7-5-6-8-26(23)21-29)36(45-30)35(34)25-11-16-27(17-12-25)37-32(40)9-3-1-2-4-10-33(41)38-42/h5-8,11-21,30-31,36,39,42H,1-4,9-10,22H2,(H,37,40)(H,38,41)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	102	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))	BDBM50094740 (CHEMBL3589701) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C1=C(C2CC(C1O2)S(=O)(=O)Oc1ccc2ccccc2c1)c1ccc(O)cc1 |t:20| Show InChI InChI=1S/C36H36N2O8S/c39-28-18-13-24(14-19-28)34-30-22-31(47(43,44)46-29-20-15-23-7-5-6-8-26(23)21-29)36(45-30)35(34)25-11-16-27(17-12-25)37-32(40)9-3-1-2-4-10-33(41)38-42/h5-8,11-21,30-31,36,39,42H,1-4,9-10,22H2,(H,37,40)(H,38,41)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	307	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))	BDBM50094740 (CHEMBL3589701) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C1=C(C2CC(C1O2)S(=O)(=O)Oc1ccc2ccccc2c1)c1ccc(O)cc1 |t:20| Show InChI InChI=1S/C36H36N2O8S/c39-28-18-13-24(14-19-28)34-30-22-31(47(43,44)46-29-20-15-23-7-5-6-8-26(23)21-29)36(45-30)35(34)25-11-16-27(17-12-25)37-32(40)9-3-1-2-4-10-33(41)38-42/h5-8,11-21,30-31,36,39,42H,1-4,9-10,22H2,(H,37,40)(H,38,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	322	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
Estrogen receptor (Homo sapiens (Human))	BDBM50094740 (CHEMBL3589701) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C1=C(C2CC(C1O2)S(=O)(=O)Oc1ccc2ccccc2c1)c1ccc(O)cc1 |t:20| Show InChI InChI=1S/C36H36N2O8S/c39-28-18-13-24(14-19-28)34-30-22-31(47(43,44)46-29-20-15-23-7-5-6-8-26(23)21-29)36(45-30)35(34)25-11-16-27(17-12-25)37-32(40)9-3-1-2-4-10-33(41)38-42/h5-8,11-21,30-31,36,39,42H,1-4,9-10,22H2,(H,37,40)(H,38,41)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	160	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
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50094740 (CHEMBL3589701) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C1=C(C2CC(C1O2)S(=O)(=O)Oc1ccc2ccccc2c1)c1ccc(O)cc1 |t:20| Show InChI InChI=1S/C36H36N2O8S/c39-28-18-13-24(14-19-28)34-30-22-31(47(43,44)46-29-20-15-23-7-5-6-8-26(23)21-29)36(45-30)35(34)25-11-16-27(17-12-25)37-32(40)9-3-1-2-4-10-33(41)38-42/h5-8,11-21,30-31,36,39,42H,1-4,9-10,22H2,(H,37,40)(H,38,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	349	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))	BDBM50094740 (CHEMBL3589701) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C1=C(C2CC(C1O2)S(=O)(=O)Oc1ccc2ccccc2c1)c1ccc(O)cc1 |t:20| Show InChI InChI=1S/C36H36N2O8S/c39-28-18-13-24(14-19-28)34-30-22-31(47(43,44)46-29-20-15-23-7-5-6-8-26(23)21-29)36(45-30)35(34)25-11-16-27(17-12-25)37-32(40)9-3-1-2-4-10-33(41)38-42/h5-8,11-21,30-31,36,39,42H,1-4,9-10,22H2,(H,37,40)(H,38,41)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.70E+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